LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000504017 secs Initial system volume: 43614.2089526979 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.209 43614.209 4217.4511 4217.4511 1000 -17441.154 -17441.154 -17616.237 -17616.237 338.7113 338.7113 44027.472 44027.472 -2220.4781 -2220.4781 Loop time of 39.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.059 hours/ns, 25.117 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.308 | 39.308 | 39.308 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31036 | 0.31036 | 0.31036 | 0.0 | 0.78 Other | | 0.04168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17441.154 -17441.154 -17616.237 -17616.237 338.7113 338.7113 44027.472 44027.472 -2220.4781 -2220.4781 2000 -17455.059 -17455.059 -17617.469 -17617.469 314.19168 314.19168 43938.504 43938.504 620.60917 620.60917 Loop time of 39.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.409 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.941 | 38.941 | 38.941 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09309 | 0.09309 | 0.09309 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27996 | 0.27996 | 0.27996 | 0.0 | 0.71 Other | | 0.04151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900566 ave 900566 max 900566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900566 Ave neighs/atom = 225.142 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.059 -17455.059 -17617.469 -17617.469 314.19168 314.19168 43938.504 43938.504 620.60917 620.60917 3000 -17449.338 -17449.338 -17622.812 -17622.812 335.59694 335.59694 43945.208 43945.208 578.15018 578.15018 Loop time of 41.644 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.568 hours/ns, 24.013 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.169 | 41.169 | 41.169 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29918 | 0.29918 | 0.29918 | 0.0 | 0.72 Other | | 0.06165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901364 ave 901364 max 901364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901364 Ave neighs/atom = 225.341 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17449.338 -17449.338 -17622.812 -17622.812 335.59694 335.59694 43945.208 43945.208 578.15018 578.15018 4000 -17449.87 -17449.87 -17627.268 -17627.268 343.18843 343.18843 43977.682 43977.682 -939.00782 -939.00782 Loop time of 41.8083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.613 hours/ns, 23.919 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.292 | 41.292 | 41.292 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.38146 | 0.38146 | 0.38146 | 0.0 | 0.91 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900798 ave 900798 max 900798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900798 Ave neighs/atom = 225.2 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17449.87 -17449.87 -17627.268 -17627.268 343.18843 343.18843 43977.682 43977.682 -939.00782 -939.00782 5000 -17453.385 -17453.385 -17623.936 -17623.936 329.94253 329.94253 43925.021 43925.021 1108.3827 1108.3827 Loop time of 39.6051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.249 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.189 | 39.189 | 39.189 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32079 | 0.32079 | 0.32079 | 0.0 | 0.81 Other | | 0.02173 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900910 ave 900910 max 900910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900910 Ave neighs/atom = 225.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012220320293, Press = 258.996778885114 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17453.385 -17453.385 -17623.936 -17623.936 329.94253 329.94253 43925.021 43925.021 1108.3827 1108.3827 6000 -17448.515 -17448.515 -17625.477 -17625.477 342.34639 342.34639 43985.029 43985.029 -1072.1617 -1072.1617 Loop time of 41.774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.604 hours/ns, 23.938 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.313 | 41.313 | 41.313 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.54 Other | | 0.06188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901126 ave 901126 max 901126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901126 Ave neighs/atom = 225.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679933098476, Press = -54.8104139428238 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.515 -17448.515 -17625.477 -17625.477 342.34639 342.34639 43985.029 43985.029 -1072.1617 -1072.1617 7000 -17455.245 -17455.245 -17622.721 -17622.721 323.99258 323.99258 43957.914 43957.914 -182.77825 -182.77825 Loop time of 38.7556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.803 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.396 | 38.396 | 38.396 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26446 | 0.26446 | 0.26446 | 0.0 | 0.68 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900584 ave 900584 max 900584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900584 Ave neighs/atom = 225.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.11420935117, Press = 39.9535821620188 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.245 -17455.245 -17622.721 -17622.721 323.99258 323.99258 43957.914 43957.914 -182.77825 -182.77825 8000 -17450.396 -17450.396 -17625.188 -17625.188 338.14626 338.14626 43921.902 43921.902 1276.7311 1276.7311 Loop time of 42.4827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.022 | 42.022 | 42.022 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.72 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901228 ave 901228 max 901228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901228 Ave neighs/atom = 225.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978784331649, Press = -13.5519941232906 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17450.396 -17450.396 -17625.188 -17625.188 338.14626 338.14626 43921.902 43921.902 1276.7311 1276.7311 9000 -17457.46 -17457.46 -17626.866 -17626.866 327.72644 327.72644 43981.841 43981.841 -1345.1226 -1345.1226 Loop time of 41.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.654 hours/ns, 23.835 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.495 | 41.495 | 41.495 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093104 | 0.093104 | 0.093104 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34518 | 0.34518 | 0.34518 | 0.0 | 0.82 Other | | 0.02182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901330 ave 901330 max 901330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901330 Ave neighs/atom = 225.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651063455666, Press = 2.59147661108252 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17457.46 -17457.46 -17626.866 -17626.866 327.72644 327.72644 43981.841 43981.841 -1345.1226 -1345.1226 10000 -17450.124 -17450.124 -17621.224 -17621.224 331.0043 331.0043 43932.538 43932.538 1060.0693 1060.0693 Loop time of 40.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.316 hours/ns, 24.547 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.319 | 40.319 | 40.319 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 0.65 Other | | 0.04162 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900674 ave 900674 max 900674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900674 Ave neighs/atom = 225.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.565113313052, Press = 7.11550988170618 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17450.124 -17450.124 -17621.224 -17621.224 331.0043 331.0043 43932.538 43932.538 1060.0693 1060.0693 11000 -17448.503 -17448.503 -17624 -17624 339.50951 339.50951 43962.428 43962.428 -209.94888 -209.94888 Loop time of 42.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.729 hours/ns, 23.683 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.784 | 41.784 | 41.784 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093231 | 0.093231 | 0.093231 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 0.72 Other | | 0.04189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901400 ave 901400 max 901400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901400 Ave neighs/atom = 225.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833008188273, Press = -4.05318456216666 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17448.503 -17448.503 -17624 -17624 339.50951 339.50951 43962.428 43962.428 -209.94888 -209.94888 12000 -17446.235 -17446.235 -17621.515 -17621.515 339.09139 339.09139 43973.8 43973.8 -507.99966 -507.99966 Loop time of 46.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.024 | 46.024 | 46.024 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43642 | 0.43642 | 0.43642 | 0.0 | 0.94 Other | | 0.08183 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900818 ave 900818 max 900818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900818 Ave neighs/atom = 225.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898193394024, Press = 5.12191771676478 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17446.235 -17446.235 -17621.515 -17621.515 339.09139 339.09139 43973.8 43973.8 -507.99966 -507.99966 13000 -17451.849 -17451.849 -17624.79 -17624.79 334.56533 334.56533 43913.154 43913.154 1563.283 1563.283 Loop time of 48.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.554 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.882 | 47.882 | 47.882 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093593 | 0.093593 | 0.093593 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65393 | 0.65393 | 0.65393 | 0.0 | 1.34 Other | | 0.02167 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901038 ave 901038 max 901038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901038 Ave neighs/atom = 225.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217767045921, Press = -0.992050997402929 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.849 -17451.849 -17624.79 -17624.79 334.56533 334.56533 43913.154 43913.154 1563.283 1563.283 14000 -17450.367 -17450.367 -17620.216 -17620.216 328.58295 328.58295 44031.03 44031.03 -2849.3858 -2849.3858 Loop time of 49.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.886 hours/ns, 20.005 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.405 | 49.405 | 49.405 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18536 | 0.18536 | 0.18536 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37706 | 0.37706 | 0.37706 | 0.0 | 0.75 Other | | 0.0215 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901548 ave 901548 max 901548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901548 Ave neighs/atom = 225.387 Neighbor list builds = 0 Dangerous builds = 0 43956.6014123941 LAMMPS calculation completed 114529761017 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.457 -17494.457 -17649.449 -17649.449 299.84263 299.84263 43917.867 43917.867 -360.45231 -360.45231 15000 -17494.393 -17494.393 -17646.536 -17646.536 294.3317 294.3317 43920.79 43920.79 -317.27037 -317.27037 Loop time of 43.1921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 11.998 hours/ns, 23.152 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.631 | 42.631 | 42.631 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21413 | 0.21413 | 0.21413 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 0.71 Other | | 0.04164 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900090 ave 900090 max 900090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900090 Ave neighs/atom = 225.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730924064111, Press = -5.12013465295293 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17494.393 -17494.393 -17646.536 -17646.536 294.3317 294.3317 43920.79 43920.79 -317.27037 -317.27037 16000 -17496.734 -17496.734 -17647.932 -17647.932 292.50276 292.50276 43927.007 43927.007 -720.62093 -720.62093 Loop time of 45.62 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.672 hours/ns, 21.920 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.168 | 45.168 | 45.168 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094415 | 0.094415 | 0.094415 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29576 | 0.29576 | 0.29576 | 0.0 | 0.65 Other | | 0.06165 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900468 ave 900468 max 900468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900468 Ave neighs/atom = 225.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701858202851, Press = -4.94794057506995 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17496.734 -17496.734 -17647.932 -17647.932 292.50276 292.50276 43927.007 43927.007 -720.62093 -720.62093 17000 -17490.251 -17490.251 -17643.158 -17643.158 295.80961 295.80961 43938.57 43938.57 -825.62052 -825.62052 Loop time of 44.9936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.498 hours/ns, 22.225 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.533 | 44.533 | 44.533 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24538 | 0.24538 | 0.24538 | 0.0 | 0.55 Other | | 0.04156 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900270 ave 900270 max 900270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900270 Ave neighs/atom = 225.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811863551592, Press = -4.53287113524186 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17490.251 -17490.251 -17643.158 -17643.158 295.80961 295.80961 43938.57 43938.57 -825.62052 -825.62052 18000 -17495.262 -17495.262 -17648.06 -17648.06 295.59856 295.59856 43959.456 43959.456 -1965.4124 -1965.4124 Loop time of 45.2838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 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 | 44.542 | 44.542 | 44.542 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13423 | 0.13423 | 0.13423 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58584 | 0.58584 | 0.58584 | 0.0 | 1.29 Other | | 0.02185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900336 ave 900336 max 900336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900336 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962761443396, Press = -4.44118742934557 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17495.262 -17495.262 -17648.06 -17648.06 295.59856 295.59856 43959.456 43959.456 -1965.4124 -1965.4124 19000 -17492.62 -17492.62 -17642.938 -17642.938 290.80044 290.80044 43976.673 43976.673 -2409.8083 -2409.8083 Loop time of 43.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.39 | 42.39 | 42.39 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093785 | 0.093785 | 0.093785 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.47442 | 0.47442 | 0.47442 | 0.0 | 1.10 Other | | 0.06158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899904 ave 899904 max 899904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899904 Ave neighs/atom = 224.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062171356394, Press = -4.20000373582978 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17492.62 -17492.62 -17642.938 -17642.938 290.80044 290.80044 43976.673 43976.673 -2409.8083 -2409.8083 20000 -17489.254 -17489.254 -17644.64 -17644.64 300.60498 300.60498 43966.554 43966.554 -1857.741 -1857.741 Loop time of 42.1622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 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 | 41.704 | 41.704 | 41.704 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073182 | 0.073182 | 0.073182 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32343 | 0.32343 | 0.32343 | 0.0 | 0.77 Other | | 0.06133 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900076 ave 900076 max 900076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900076 Ave neighs/atom = 225.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047797695039, Press = -2.62299943067688 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17489.254 -17489.254 -17644.64 -17644.64 300.60498 300.60498 43966.554 43966.554 -1857.741 -1857.741 21000 -17493.053 -17493.053 -17646.201 -17646.201 296.27589 296.27589 43940.642 43940.642 -965.90725 -965.90725 Loop time of 42.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.714 hours/ns, 23.713 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 | 41.64 | 41.64 | 41.64 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35499 | 0.35499 | 0.35499 | 0.0 | 0.84 Other | | 0.04141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900000 ave 900000 max 900000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900000 Ave neighs/atom = 225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175361125596, Press = -1.85319012830397 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17493.053 -17493.053 -17646.201 -17646.201 296.27589 296.27589 43940.642 43940.642 -965.90725 -965.90725 22000 -17490.666 -17490.666 -17644.531 -17644.531 297.66221 297.66221 43938.015 43938.015 -826.03557 -826.03557 Loop time of 45.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 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 | 44.525 | 44.525 | 44.525 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 0.74 Other | | 0.09167 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900202 ave 900202 max 900202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900202 Ave neighs/atom = 225.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.182928511912, Press = -1.0311277120839 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17490.666 -17490.666 -17644.531 -17644.531 297.66221 297.66221 43938.015 43938.015 -826.03557 -826.03557 23000 -17493.011 -17493.011 -17646.13 -17646.13 296.21886 296.21886 43942.574 43942.574 -1061.0468 -1061.0468 Loop time of 45.9113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.349 | 45.349 | 45.349 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093818 | 0.093818 | 0.093818 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42655 | 0.42655 | 0.42655 | 0.0 | 0.93 Other | | 0.0416 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900362 ave 900362 max 900362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900362 Ave neighs/atom = 225.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278709777357, Press = -1.26571279987761 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17493.011 -17493.011 -17646.13 -17646.13 296.21886 296.21886 43942.574 43942.574 -1061.0468 -1061.0468 24000 -17496.064 -17496.064 -17646.664 -17646.664 291.34636 291.34636 43989.809 43989.809 -3066.9875 -3066.9875 Loop time of 43.6347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 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 | 43.074 | 43.074 | 43.074 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 0.84 Other | | 0.0614 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900068 ave 900068 max 900068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900068 Ave neighs/atom = 225.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.221631910587, Press = -1.24907508469112 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17496.064 -17496.064 -17646.664 -17646.664 291.34636 291.34636 43989.809 43989.809 -3066.9875 -3066.9875 25000 -17494.618 -17494.618 -17646.848 -17646.848 294.50064 294.50064 43987.403 43987.403 -3030.8354 -3030.8354 Loop time of 46.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.838 hours/ns, 21.637 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.749 | 45.749 | 45.749 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081131 | 0.081131 | 0.081131 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30539 | 0.30539 | 0.30539 | 0.0 | 0.66 Other | | 0.08162 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899768 ave 899768 max 899768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899768 Ave neighs/atom = 224.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.191750782818, Press = -0.748548766899559 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.618 -17494.618 -17646.848 -17646.848 294.50064 294.50064 43987.403 43987.403 -3030.8354 -3030.8354 26000 -17492.587 -17492.587 -17644.755 -17644.755 294.37943 294.37943 43957.497 43957.497 -1721.1335 -1721.1335 Loop time of 50.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.077 | 50.077 | 50.077 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39169 | 0.39169 | 0.39169 | 0.0 | 0.77 Other | | 0.04144 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899986 ave 899986 max 899986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899986 Ave neighs/atom = 224.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09886481363, Press = -0.347165429760474 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17492.587 -17492.587 -17644.755 -17644.755 294.37943 294.37943 43957.497 43957.497 9.22549 -439.22549 27000 -17517.879 -17517.879 -17655.878 -17655.878 266.96683 266.96683 43893.263 43893.263 -176.90244 -176.90244 Loop time of 49.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.969 | 48.969 | 48.969 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3242 | 0.3242 | 0.3242 | 0.0 | 0.65 Other | | 0.08144 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900372 ave 900372 max 900372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900372 Ave neighs/atom = 225.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725871419683, Press = -0.305266937953935 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.879 -17517.879 -17655.878 -17655.878 266.96683 266.96683 43893.263 43893.263 -176.90244 -176.90244 28000 -17513.657 -17513.657 -17656.928 -17656.928 277.16782 277.16782 43866.834 43866.834 958.9767 958.9767 Loop time of 46.147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.819 hours/ns, 21.670 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.61 | 45.61 | 45.61 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093135 | 0.093135 | 0.093135 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4026 | 0.4026 | 0.4026 | 0.0 | 0.87 Other | | 0.04145 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900230 ave 900230 max 900230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900230 Ave neighs/atom = 225.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.686513880244, Press = -0.227562465070305 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17513.657 -17513.657 -17656.928 -17656.928 277.16782 277.16782 43866.834 43866.834 958.9767 958.9767 29000 -17517.655 -17517.655 -17659.683 -17659.683 274.76226 274.76226 43842.284 43842.284 1737.6116 1737.6116 Loop time of 44.4408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.502 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.837 | 43.837 | 43.837 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45015 | 0.45015 | 0.45015 | 0.0 | 1.01 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900474 ave 900474 max 900474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900474 Ave neighs/atom = 225.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.69378584991, Press = 2.04541414784267 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.655 -17517.655 -17659.683 -17659.683 274.76226 274.76226 43842.284 43842.284 1737.6116 1737.6116 30000 -17514.604 -17514.604 -17656.391 -17656.391 274.29596 274.29596 43899.479 43899.479 -326.63504 -326.63504 Loop time of 45.9095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.782 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.291 | 45.291 | 45.291 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3239 | 0.3239 | 0.3239 | 0.0 | 0.71 Other | | 0.06148 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900438 ave 900438 max 900438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900438 Ave neighs/atom = 225.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.628491301694, Press = 2.88083702909374 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17514.604 -17514.604 -17656.391 -17656.391 274.29596 274.29596 43899.479 43899.479 -326.63504 -326.63504 31000 -17514.134 -17514.134 -17656.381 -17656.381 275.18597 275.18597 43942.584 43942.584 -1949.3767 -1949.3767 Loop time of 44.5395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.372 hours/ns, 22.452 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.974 | 43.974 | 43.974 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3633 | 0.3633 | 0.3633 | 0.0 | 0.82 Other | | 0.0413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900290 ave 900290 max 900290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900290 Ave neighs/atom = 225.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.606656731547, Press = 0.932721460456215 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.134 -17514.134 -17656.381 -17656.381 275.18597 275.18597 43942.584 43942.584 -1949.3767 -1949.3767 32000 -17514.287 -17514.287 -17654.689 -17654.689 271.61563 271.61563 43917.041 43917.041 -976.79617 -976.79617 Loop time of 47.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.148 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.695 | 46.695 | 46.695 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43479 | 0.43479 | 0.43479 | 0.0 | 0.92 Other | | 0.04159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899940 ave 899940 max 899940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899940 Ave neighs/atom = 224.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.57900207877, Press = -1.02026863578317 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17514.287 -17514.287 -17654.689 -17654.689 271.61563 271.61563 43917.041 43917.041 -976.79617 -976.79617 33000 -17519.791 -17519.791 -17657.717 -17657.717 266.82699 266.82699 43853.985 43853.985 1309.1567 1309.1567 Loop time of 45.6733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.018 | 45.018 | 45.018 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.83 Other | | 0.0614 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900148 ave 900148 max 900148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900148 Ave neighs/atom = 225.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.58720750883, Press = -0.574273505352497 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17519.791 -17519.791 -17657.717 -17657.717 266.82699 266.82699 43853.985 43853.985 1309.1567 1309.1567 34000 -17512.747 -17512.747 -17655.118 -17655.118 275.4262 275.4262 43853.686 43853.686 1591.116 1591.116 Loop time of 45.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 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 | 44.661 | 44.661 | 44.661 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46508 | 0.46508 | 0.46508 | 0.0 | 1.03 Other | | 0.05256 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900400 ave 900400 max 900400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900400 Ave neighs/atom = 225.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.554860043794, Press = 1.23277848634564 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17512.747 -17512.747 -17655.118 -17655.118 275.4262 275.4262 43853.686 43853.686 1591.116 1591.116 35000 -17516.485 -17516.485 -17657.709 -17657.709 273.20701 273.20701 43892.072 43892.072 -7.8613024 -7.8613024 Loop time of 46.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.662 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.593 | 45.593 | 45.593 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39494 | 0.39494 | 0.39494 | 0.0 | 0.86 Other | | 0.04168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900800 ave 900800 max 900800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900800 Ave neighs/atom = 225.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.549216692363, Press = 1.2424643569006 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.485 -17516.485 -17657.709 -17657.709 273.20701 273.20701 43892.072 43892.072 -7.8613024 -7.8613024 36000 -17510.542 -17510.542 -17652.748 -17652.748 275.10554 275.10554 43913.187 43913.187 -696.35171 -696.35171 Loop time of 46.673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.903 | 45.903 | 45.903 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.59569 | 0.59569 | 0.59569 | 0.0 | 1.28 Other | | 0.06152 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900126 ave 900126 max 900126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900126 Ave neighs/atom = 225.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.572823020294, Press = 0.438037761009672 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17510.542 -17510.542 -17652.748 -17652.748 275.10554 275.10554 43913.187 43913.187 -696.35171 -696.35171 37000 -17513.253 -17513.253 -17656.897 -17656.897 277.88909 277.88909 43898.3 43898.3 -274.29296 -274.29296 Loop time of 46.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.315 | 46.315 | 46.315 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093255 | 0.093255 | 0.093255 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30529 | 0.30529 | 0.30529 | 0.0 | 0.65 Other | | 0.08169 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900298 ave 900298 max 900298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900298 Ave neighs/atom = 225.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.571526486175, Press = 0.060297340582646 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17513.253 -17513.253 -17656.897 -17656.897 277.88909 277.88909 43898.3 43898.3 -274.29296 -274.29296 38000 -17517.415 -17517.415 -17656.177 -17656.177 268.4442 268.4442 43883.488 43883.488 201.41666 201.41666 Loop time of 45.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.064 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.602 | 44.602 | 44.602 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19948 | 0.19948 | 0.19948 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45864 | 0.45864 | 0.45864 | 0.0 | 1.01 Other | | 0.06175 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900258 ave 900258 max 900258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900258 Ave neighs/atom = 225.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.578023725763, Press = 0.154778009087913 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.415 -17517.415 -17656.177 -17656.177 268.4442 268.4442 43883.488 43883.488 201.41666 201.41666 39000 -17513.713 -17513.713 -17656.328 -17656.328 275.89762 275.89762 43883.125 43883.125 316.01941 316.01941 Loop time of 41.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.569 hours/ns, 24.010 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 | 40.998 | 40.998 | 40.998 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45572 | 0.45572 | 0.45572 | 0.0 | 1.09 Other | | 0.06155 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.558457370499, Press = 0.186859701859611 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17513.713 -17513.713 -17656.328 -17656.328 275.89762 275.89762 43883.125 43883.125 316.01941 316.01941 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 Loop time of 41.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.262 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.644 | 40.644 | 40.644 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 1.01 Other | | 0.04132 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900424 ave 900424 max 900424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900424 Ave neighs/atom = 225.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.548564255094, Press = 0.410134744419176 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 Loop time of 37.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.333 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.519 | 37.519 | 37.519 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092376 | 0.092376 | 0.092376 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.75 Other | | 0.08131 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900412 ave 900412 max 900412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900412 Ave neighs/atom = 225.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.51465332885, Press = 1.06774432168742 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 Loop time of 41.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.692 | 40.692 | 40.692 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37116 | 0.37116 | 0.37116 | 0.0 | 0.90 Other | | 0.02136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900104 ave 900104 max 900104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900104 Ave neighs/atom = 225.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.560674300743, Press = 0.950498137288994 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 Loop time of 40.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.13 | 40.13 | 40.13 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50946 | 0.50946 | 0.50946 | 0.0 | 1.25 Other | | 0.02135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899918 ave 899918 max 899918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899918 Ave neighs/atom = 224.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.610850094892, Press = -0.834378330031437 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 Loop time of 37.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.657 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 | 37.045 | 37.045 | 37.045 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33417 | 0.33417 | 0.33417 | 0.0 | 0.89 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900070 ave 900070 max 900070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900070 Ave neighs/atom = 225.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622470218139, Press = -0.728138067962224 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 Loop time of 37.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.340 hours/ns, 26.865 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 | 36.606 | 36.606 | 36.606 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42381 | 0.42381 | 0.42381 | 0.0 | 1.14 Other | | 0.06129 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900508 ave 900508 max 900508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900508 Ave neighs/atom = 225.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648504690163, Press = 0.15726654251351 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 Loop time of 37.2013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.881 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 | 36.763 | 36.763 | 36.763 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28394 | 0.28394 | 0.28394 | 0.0 | 0.76 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900432 ave 900432 max 900432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900432 Ave neighs/atom = 225.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657580048798, Press = 0.745345466855365 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 Loop time of 33.423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072097 | 0.072097 | 0.072097 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2476 | 0.2476 | 0.2476 | 0.0 | 0.74 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900558 ave 900558 max 900558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900558 Ave neighs/atom = 225.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688816092228, Press = 0.623822642375509 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 Loop time of 35.4683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.194 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 | 34.998 | 34.998 | 34.998 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28537 | 0.28537 | 0.28537 | 0.0 | 0.80 Other | | 0.06145 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900048 ave 900048 max 900048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900048 Ave neighs/atom = 225.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738015811793, Press = -0.90961284974089 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 Loop time of 36.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.357 ns/day, 10.182 hours/ns, 27.283 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 | 35.975 | 35.975 | 35.975 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21278 | 0.21278 | 0.21278 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4237 | 0.4237 | 0.4237 | 0.0 | 1.16 Other | | 0.04146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900222 ave 900222 max 900222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900222 Ave neighs/atom = 225.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72223263738, Press = -1.19971040798615 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 Loop time of 36.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.108 hours/ns, 27.482 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.91 | 35.91 | 35.91 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.99 Other | | 0.02298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900688 ave 900688 max 900688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900688 Ave neighs/atom = 225.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710359656414, Press = 0.609656673041991 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 Loop time of 33.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.981 | 32.981 | 32.981 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30555 | 0.30555 | 0.30555 | 0.0 | 0.91 Other | | 0.06145 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900622 ave 900622 max 900622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900622 Ave neighs/atom = 225.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729145898092, Press = 0.68533000065381 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 Loop time of 32.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.169 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.574 | 31.574 | 31.574 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 1.07 Other | | 0.05172 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900326 ave 900326 max 900326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900326 Ave neighs/atom = 225.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.750334561134, Press = 0.44617781390668 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 Loop time of 35.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.493 | 35.493 | 35.493 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052666 | 0.052666 | 0.052666 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 0.68 Other | | 0.04131 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900090 ave 900090 max 900090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900090 Ave neighs/atom = 225.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760969450464, Press = -0.519696736844377 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 Loop time of 33.4398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.905 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.043 | 33.043 | 33.043 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.85 Other | | 0.04136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900146 ave 900146 max 900146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900146 Ave neighs/atom = 225.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761604932265, Press = -1.10272588104132 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 Loop time of 34.9117 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.698 hours/ns, 28.644 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.518 | 34.518 | 34.518 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052458 | 0.052458 | 0.052458 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32006 | 0.32006 | 0.32006 | 0.0 | 0.92 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900608 ave 900608 max 900608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900608 Ave neighs/atom = 225.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781631682406, Press = 0.484263237926499 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 Loop time of 31.855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.392 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.477 | 31.477 | 31.477 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.28418 | 0.28418 | 0.28418 | 0.0 | 0.89 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900912 ave 900912 max 900912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900912 Ave neighs/atom = 225.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770315567867, Press = 0.913631613076173 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 Loop time of 32.5627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.074 | 32.074 | 32.074 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34411 | 0.34411 | 0.34411 | 0.0 | 1.06 Other | | 0.06165 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900344 ave 900344 max 900344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900344 Ave neighs/atom = 225.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778979260489, Press = 0.487635253490583 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 Loop time of 31.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09212 | 0.09212 | 0.09212 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 0.83 Other | | 0.04128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900062 ave 900062 max 900062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900062 Ave neighs/atom = 225.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752490863116, Press = -0.232780788041309 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 Loop time of 33.603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.334 hours/ns, 29.759 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.204 | 33.204 | 33.204 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072188 | 0.072188 | 0.072188 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28525 | 0.28525 | 0.28525 | 0.0 | 0.85 Other | | 0.04142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777654712901, Press = -0.404099966995707 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 Loop time of 31.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.783 hours/ns, 31.625 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.113 | 31.113 | 31.113 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32365 | 0.32365 | 0.32365 | 0.0 | 1.02 Other | | 0.06146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900530 ave 900530 max 900530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900530 Ave neighs/atom = 225.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82069840236, Press = 0.779369570319981 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 Loop time of 30.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.583 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.313 | 30.313 | 30.313 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092056 | 0.092056 | 0.092056 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 0.86 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900928 ave 900928 max 900928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900928 Ave neighs/atom = 225.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840654822215, Press = 1.08898664061466 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 Loop time of 32.1191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.69 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900334 ave 900334 max 900334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900334 Ave neighs/atom = 225.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862397366727, Press = 0.343541928496522 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 Loop time of 36.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.150 hours/ns, 27.367 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.111 | 36.111 | 36.111 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31458 | 0.31458 | 0.31458 | 0.0 | 0.86 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900260 ave 900260 max 900260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900260 Ave neighs/atom = 225.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850083992319, Press = 0.145601612926985 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 Loop time of 41.583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.042 | 41.042 | 41.042 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09307 | 0.09307 | 0.09307 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41567 | 0.41567 | 0.41567 | 0.0 | 1.00 Other | | 0.03198 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900478 ave 900478 max 900478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900478 Ave neighs/atom = 225.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859548617015, Press = 0.171460398250364 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 Loop time of 39.4187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.369 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.758 | 38.758 | 38.758 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.39 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.46564 | 0.46564 | 0.46564 | 0.0 | 1.18 Other | | 0.04162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900488 ave 900488 max 900488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900488 Ave neighs/atom = 225.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886620837061, Press = 0.587299321345637 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 Loop time of 40.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.227 hours/ns, 24.742 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093421 | 0.093421 | 0.093421 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3462 | 0.3462 | 0.3462 | 0.0 | 0.86 Other | | 0.06167 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900564 ave 900564 max 900564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900564 Ave neighs/atom = 225.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903171236384, Press = 0.61657135533251 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 Loop time of 39.1067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.863 hours/ns, 25.571 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.704 | 38.704 | 38.704 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 0.64 Other | | 0.04205 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900132 ave 900132 max 900132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900132 Ave neighs/atom = 225.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932130150854, Press = -0.313700095770072 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 Loop time of 41.0453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.401 hours/ns, 24.363 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.592 | 40.592 | 40.592 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34486 | 0.34486 | 0.34486 | 0.0 | 0.84 Other | | 0.02153 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900088 ave 900088 max 900088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900088 Ave neighs/atom = 225.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94586155371, Press = -0.350700650859595 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 69000 -17512.126 -17512.126 -17654.917 -17654.917 276.23971 276.23971 43876.276 43876.276 685.12635 685.12635 Loop time of 38.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.916 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.972 | 37.972 | 37.972 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42896 | 0.42896 | 0.42896 | 0.0 | 1.11 Other | | 0.03144 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900418 ave 900418 max 900418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900418 Ave neighs/atom = 225.105 Neighbor list builds = 0 Dangerous builds = 0 43891.3839051062 LAMMPS calculation completed