LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9620060214 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7659 3453.7659 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 Loop time of 82.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.050 hours/ns, 12.051 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.728 | 82.728 | 82.728 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.24 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 2000 -17516.528 -17516.528 -17662.124 -17662.124 281.66505 281.66505 44038.279 44038.279 -153.17184 -153.17184 Loop time of 89.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.870 hours/ns, 11.169 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.299 | 89.299 | 89.299 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.18 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314474.0 ave 314474 max 314474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314474 Ave neighs/atom = 78.618500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17495.7 -17495.7 -17652.34 -17652.34 303.03045 303.03045 44068.78 44068.78 -324.49876 -324.49876 3000 -17495.743 -17495.743 -17648.265 -17648.265 295.06475 295.06475 44075.158 44075.158 -289.66248 -289.66248 Loop time of 87.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.378 hours/ns, 11.395 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.518 | 87.518 | 87.518 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18643 | 0.18643 | 0.18643 | 0.0 | 0.21 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314288.0 ave 314288 max 314288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314288 Ave neighs/atom = 78.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.743 -17495.743 -17648.265 -17648.265 295.06475 295.06475 44075.158 44075.158 -289.66248 -289.66248 4000 -17493.17 -17493.17 -17641.492 -17641.492 286.9379 286.9379 44081.984 44081.984 -131.9589 -131.9589 Loop time of 89.6013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.889 hours/ns, 11.161 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.315 | 89.315 | 89.315 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22581 | 0.22581 | 0.22581 | 0.0 | 0.25 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314098.0 ave 314098 max 314098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314098 Ave neighs/atom = 78.524500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.17 -17493.17 -17641.492 -17641.492 286.9379 286.9379 44081.984 44081.984 -131.9589 -131.9589 5000 -17497.707 -17497.707 -17647.398 -17647.398 289.58814 289.58814 44085.139 44085.139 -667.24007 -667.24007 Loop time of 89.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.894 hours/ns, 11.158 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.402 | 89.402 | 89.402 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.18 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314324.0 ave 314324 max 314324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314324 Ave neighs/atom = 78.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.368171462779, Press = -84.4442943460504 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.707 -17497.707 -17647.398 -17647.398 289.58814 289.58814 44085.139 44085.139 -667.24007 -667.24007 6000 -17492.175 -17492.175 -17645.821 -17645.821 297.23704 297.23704 44091.552 44091.552 -795.75389 -795.75389 Loop time of 85.027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.619 hours/ns, 11.761 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.748 | 84.748 | 84.748 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057336 | 0.057336 | 0.057336 | 0.0 | 0.07 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.24 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792241981537, Press = -31.4752179338824 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.175 -17492.175 -17645.821 -17645.821 297.23704 297.23704 44091.552 44091.552 -795.75389 -795.75389 7000 -17496.996 -17496.996 -17648.657 -17648.657 293.39901 293.39901 44039.465 44039.465 1107.0003 1107.0003 Loop time of 89.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.926 hours/ns, 11.144 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.432 | 89.432 | 89.432 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081792 | 0.081792 | 0.081792 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.23 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314338.0 ave 314338 max 314338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314338 Ave neighs/atom = 78.584500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98504742099, Press = -24.1774048369923 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.996 -17496.996 -17648.657 -17648.657 293.39901 293.39901 44039.465 44039.465 1107.0003 1107.0003 8000 -17494.546 -17494.546 -17646.105 -17646.105 293.20093 293.20093 44008.595 44008.595 2646.4543 2646.4543 Loop time of 86.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.938 hours/ns, 11.604 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.942 | 85.942 | 85.942 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037414 | 0.037414 | 0.037414 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17977 | 0.17977 | 0.17977 | 0.0 | 0.21 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314244.0 ave 314244 max 314244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314244 Ave neighs/atom = 78.561000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868138103164, Press = -1.70128208929529 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.546 -17494.546 -17646.105 -17646.105 293.20093 293.20093 44008.595 44008.595 2646.4543 2646.4543 9000 -17499.301 -17499.301 -17645.678 -17645.678 283.17615 283.17615 44040.17 44040.17 1256.0124 1256.0124 Loop time of 85.0648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.629 hours/ns, 11.756 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.81 | 84.81 | 84.81 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.23 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314168.0 ave 314168 max 314168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314168 Ave neighs/atom = 78.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.451852888614, Press = 6.15507822623166 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17521.29 -17521.29 -17659.323 -17659.323 267.0347 267.0347 44056.66 44056.66 -855.75198 -855.75198 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 Loop time of 88.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.455 hours/ns, 11.359 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.744 | 87.744 | 87.744 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077153 | 0.077153 | 0.077153 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.20 Other | | 0.03857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.451610729624, Press = -7.46109428833205 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 Loop time of 92.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.829 hours/ns, 10.754 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.713 | 92.713 | 92.713 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037075 | 0.037075 | 0.037075 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.21 Other | | 0.03822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062.0 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.515500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.51194113724, Press = -1.03532873756152 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 Loop time of 88.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.481 hours/ns, 11.347 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.798 | 87.798 | 87.798 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05728 | 0.05728 | 0.05728 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25756 | 0.25756 | 0.25756 | 0.0 | 0.29 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314064.0 ave 314064 max 314064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314064 Ave neighs/atom = 78.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68729959795, Press = -1.98126657697229 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573408 -55.573408 Loop time of 78.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.822 | 77.822 | 77.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.23 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314068.0 ave 314068 max 314068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314068 Ave neighs/atom = 78.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806110315537, Press = -5.73985510821291 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573408 -55.573408 14000 -17512.915 -17512.915 -17655.635 -17655.635 276.10185 276.10185 44012.035 44012.035 1484.3943 1484.3943 Loop time of 79.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.928 | 80.928 | 80.928 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 0.25 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314158.0 ave 314158 max 314158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314158 Ave neighs/atom = 78.539500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.602467224187, Press = -4.19417971896438 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17497.123 -17497.123 -17647.263 -17647.263 290.45531 290.45531 44039.98 44039.98 1240.449 1240.449 15000 -17494.52 -17494.52 -17645.944 -17645.944 292.94051 292.94051 44015.571 44015.571 2315.2731 2315.2731 Loop time of 81.1265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.535 hours/ns, 12.326 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.866 | 80.866 | 80.866 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0371 | 0.0371 | 0.0371 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2053 | 0.2053 | 0.2053 | 0.0 | 0.25 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314244.0 ave 314244 max 314244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314244 Ave neighs/atom = 78.561000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6285677726, Press = 0.0634578966628137 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17494.52 -17494.52 -17645.944 -17645.944 292.94051 292.94051 44015.571 44015.571 2315.2731 2315.2731 16000 -17492.368 -17492.368 -17645.093 -17645.093 295.45618 295.45618 44035.579 44035.579 1691.1044 1691.1044 Loop time of 79.328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.052 | 79.052 | 79.052 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.2203 | 0.2203 | 0.2203 | 0.0 | 0.28 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314330.0 ave 314330 max 314330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314330 Ave neighs/atom = 78.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693733608289, Press = 3.60277684522766 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17492.368 -17492.368 -17645.093 -17645.093 295.45618 295.45618 44035.579 44035.579 1691.1044 1691.1044 17000 -17493.89 -17493.89 -17647.862 -17647.862 297.86914 297.86914 44071.026 44071.026 -43.432408 -43.432408 Loop time of 81.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.730 hours/ns, 12.221 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.615 | 81.615 | 81.615 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.19 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314248.0 ave 314248 max 314248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314248 Ave neighs/atom = 78.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917047076677, Press = 3.0023701536626 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17493.89 -17493.89 -17647.862 -17647.862 297.86914 297.86914 44071.026 44071.026 -43.432408 -43.432408 18000 -17491.828 -17491.828 -17645.282 -17645.282 296.86635 296.86635 44103.111 44103.111 -1120.8922 -1120.8922 Loop time of 82.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.813 hours/ns, 12.176 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.87 | 81.87 | 81.87 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.25 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981811819469, Press = 1.67022556483849 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17491.828 -17491.828 -17645.282 -17645.282 296.86635 296.86635 44103.111 44103.111 -1120.8922 -1120.8922 19000 -17497.28 -17497.28 -17646.08 -17646.08 287.86429 287.86429 44147.408 44147.408 -3183.81 -3183.81 Loop time of 80.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.480 hours/ns, 12.357 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.652 | 80.652 | 80.652 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037126 | 0.037126 | 0.037126 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18026 | 0.18026 | 0.18026 | 0.0 | 0.22 Other | | 0.05812 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314134.0 ave 314134 max 314134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314134 Ave neighs/atom = 78.533500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111021814826, Press = -1.83532338176424 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17497.28 -17497.28 -17646.08 -17646.08 287.86429 287.86429 44147.408 44147.408 -3183.81 -3183.81 20000 -17488.733 -17488.733 -17643.937 -17643.937 300.25289 300.25289 44109.393 44109.393 -1299.4772 -1299.4772 Loop time of 80.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.440 hours/ns, 12.379 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.549 | 80.549 | 80.549 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056906 | 0.056906 | 0.056906 | 0.0 | 0.07 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.20 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992.0 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204231744458, Press = -4.42947463124032 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17488.733 -17488.733 -17643.937 -17643.937 300.25289 300.25289 44109.393 44109.393 -1299.4772 -1299.4772 21000 -17495.574 -17495.574 -17648.196 -17648.196 295.25903 295.25903 44056.26 44056.26 492.14447 492.14447 Loop time of 80.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.415 hours/ns, 12.393 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.448 | 80.448 | 80.448 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 0.05 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.1901 | 0.1901 | 0.1901 | 0.0 | 0.24 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.281015204931, Press = -1.44758809145385 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17495.574 -17495.574 -17648.196 -17648.196 295.25903 295.25903 44056.26 44056.26 492.14447 492.14447 22000 -17493.725 -17493.725 -17642.306 -17642.306 287.4393 287.4393 44051.67 44051.67 1120.408 1120.408 Loop time of 78.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.359 | 78.359 | 78.359 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037264 | 0.037264 | 0.037264 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.22051 | 0.22051 | 0.22051 | 0.0 | 0.28 Other | | 0.02372 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314224.0 ave 314224 max 314224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314224 Ave neighs/atom = 78.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283315610846, Press = 0.240403514672607 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17493.725 -17493.725 -17642.306 -17642.306 287.4393 287.4393 44051.67 44051.67 1120.408 1120.408 23000 -17497.543 -17497.543 -17647.947 -17647.947 290.96671 290.96671 44048.12 44048.12 781.50392 781.50392 Loop time of 78.297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.749 hours/ns, 12.772 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.081 | 78.081 | 78.081 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.21 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314384.0 ave 314384 max 314384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314384 Ave neighs/atom = 78.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.232605735637, Press = 1.36768819786295 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17497.543 -17497.543 -17647.947 -17647.947 290.96671 290.96671 44048.12 44048.12 781.50392 781.50392 24000 -17489.636 -17489.636 -17643.106 -17643.106 296.8986 296.8986 44083.049 44083.049 -175.59268 -175.59268 Loop time of 82.3686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.880 hours/ns, 12.141 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.067 | 82.067 | 82.067 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.22565 | 0.22565 | 0.22565 | 0.0 | 0.27 Other | | 0.03824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314292.0 ave 314292 max 314292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314292 Ave neighs/atom = 78.573000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282226096414, Press = 3.26436297506161 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17489.636 -17489.636 -17643.106 -17643.106 296.8986 296.8986 44083.049 44083.049 -175.59268 -175.59268 25000 -17494.136 -17494.136 -17646.935 -17646.935 295.59901 295.59901 44133.145 44133.145 -2553.3663 -2553.3663 Loop time of 77.1717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.437 hours/ns, 12.958 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.952 | 76.952 | 76.952 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037166 | 0.037166 | 0.037166 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.21 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314178.0 ave 314178 max 314178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314178 Ave neighs/atom = 78.544500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280698800781, Press = 2.16091115722333 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.136 -17494.136 -17646.935 -17646.935 295.59901 295.59901 44133.145 44133.145 -2553.3663 -2553.3663 26000 -17490.532 -17490.532 -17643.302 -17643.302 295.54542 295.54542 44124.646 44124.646 -1946.3142 -1946.3142 Loop time of 79.827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.174 hours/ns, 12.527 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.591 | 79.591 | 79.591 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036912 | 0.036912 | 0.036912 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1805 | 0.1805 | 0.1805 | 0.0 | 0.23 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314066.0 ave 314066 max 314066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314066 Ave neighs/atom = 78.516500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.257879722634, Press = -0.505714111743702 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17490.532 -17490.532 -17643.302 -17643.302 295.54542 295.54542 44124.646 44124.646 -1946.3142 -1946.3142 27000 -17496.607 -17496.607 -17646.113 -17646.113 289.23087 289.23087 44084.502 44084.502 -591.09832 -591.09832 Loop time of 79.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.669 | 79.669 | 79.669 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.20 Other | | 0.03822 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314100.0 ave 314100 max 314100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314100 Ave neighs/atom = 78.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.250959994886, Press = -1.65670143351579 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17496.607 -17496.607 -17646.113 -17646.113 289.23087 289.23087 44084.502 44084.502 -591.09832 -591.09832 28000 -17495.337 -17495.337 -17646.619 -17646.619 292.66567 292.66567 44051.486 44051.486 775.03438 775.03438 Loop time of 73.6609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.461 hours/ns, 13.576 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.425 | 73.425 | 73.425 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036876 | 0.036876 | 0.036876 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18118 | 0.18118 | 0.18118 | 0.0 | 0.25 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314208.0 ave 314208 max 314208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314208 Ave neighs/atom = 78.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269853869779, Press = -1.20932168661963 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17495.337 -17495.337 -17646.619 -17646.619 292.66567 292.66567 44051.486 44051.486 775.03438 775.03438 29000 -17491.936 -17491.936 -17645.636 -17645.636 297.34292 297.34292 44031.014 44031.014 1709.2839 1709.2839 Loop time of 73.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.525 hours/ns, 13.534 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.639 | 73.639 | 73.639 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057196 | 0.057196 | 0.057196 | 0.0 | 0.08 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.24 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314228.0 ave 314228 max 314228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314228 Ave neighs/atom = 78.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.262161309688, Press = 0.374710075287849 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17491.936 -17491.936 -17645.636 -17645.636 297.34292 297.34292 44031.014 44031.014 1709.2839 1709.2839 30000 -17495.382 -17495.382 -17647.873 -17647.873 295.00555 295.00555 44040.388 44040.388 1149.7366 1149.7366 Loop time of 71.9808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.995 hours/ns, 13.893 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.766 | 71.766 | 71.766 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.22 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314362.0 ave 314362 max 314362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314362 Ave neighs/atom = 78.590500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258594677828, Press = 1.84971316218515 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17495.382 -17495.382 -17647.873 -17647.873 295.00555 295.00555 44040.388 44040.388 1149.7366 1149.7366 31000 -17490.721 -17490.721 -17644.213 -17644.213 296.94044 296.94044 44083.057 44083.057 -231.74355 -231.74355 Loop time of 68.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.088 hours/ns, 14.553 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.501 | 68.501 | 68.501 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.23 Other | | 0.01816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314292.0 ave 314292 max 314292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314292 Ave neighs/atom = 78.573000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25467606648, Press = 2.15300095045353 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17490.721 -17490.721 -17644.213 -17644.213 296.94044 296.94044 44083.057 44083.057 -231.74355 -231.74355 32000 -17494.207 -17494.207 -17644.987 -17644.987 291.69468 291.69468 44105.288 44105.288 -1314.6992 -1314.6992 Loop time of 68.399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.186 | 68.186 | 68.186 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03647 | 0.03647 | 0.03647 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.23 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314204.0 ave 314204 max 314204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314204 Ave neighs/atom = 78.551000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225713208358, Press = 1.15622547713933 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17494.207 -17494.207 -17644.987 -17644.987 291.69468 291.69468 44105.288 44105.288 -1314.6992 -1314.6992 33000 -17499.07 -17499.07 -17649.466 -17649.466 290.95048 290.95048 44104.61 44104.61 -1679.4267 -1679.4267 Loop time of 68.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.091 hours/ns, 14.550 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.513 | 68.513 | 68.513 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.23 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314144.0 ave 314144 max 314144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314144 Ave neighs/atom = 78.536000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.181573816991, Press = -0.359181148878315 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17499.07 -17499.07 -17649.466 -17649.466 290.95048 290.95048 44104.61 44104.61 -1679.4267 -1679.4267 34000 -17493.974 -17493.974 -17642.11 -17642.11 286.57942 286.57942 44095.137 44095.137 -728.34408 -728.34408 Loop time of 68.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.126 | 68.126 | 68.126 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036556 | 0.036556 | 0.036556 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.23 Other | | 0.01806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190019471841, Press = -1.67609690246338 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.00 : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17518.052 -17518.052 -17660.145 -17660.145 274.88811 274.88811 44084.051 44084.051 -1977.2656 -1977.2656 35000 -17515.571 -17515.571 -17654.087 -17654.087 267.96809 267.96809 44022.443 44022.443 979.22263 979.22263 Loop time of 68.4345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.010 hours/ns, 14.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.221 | 68.221 | 68.221 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.23 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313870.0 ave 313870 max 313870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313870 Ave neighs/atom = 78.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716374264762, Press = -1.10212179363368 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.571 -17515.571 -17654.087 -17654.087 267.96809 267.96809 44022.443 44022.443 979.22263 979.22263 36000 -17517.922 -17517.922 -17657.796 -17657.796 270.59634 270.59634 44046.298 44046.298 -201.87506 -201.87506 Loop time of 68.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.114 hours/ns, 14.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.597 | 68.597 | 68.597 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.23 Other | | 0.01816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712293961924, Press = -0.329574125582474 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17517.922 -17517.922 -17657.796 -17657.796 270.59634 270.59634 44046.298 44046.298 -201.87506 -201.87506 37000 -17514.208 -17514.208 -17657.392 -17657.392 276.99965 276.99965 44051.015 44051.015 -353.97644 -353.97644 Loop time of 66.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.227 | 66.227 | 66.227 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035649 | 0.035649 | 0.035649 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.23 Other | | 0.01747 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70950060274, Press = -1.21226859732013 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17514.208 -17514.208 -17657.392 -17657.392 276.99965 276.99965 44051.015 44051.015 -353.97644 -353.97644 38000 -17518.346 -17518.346 -17656.642 -17656.642 267.54205 267.54205 44010.354 44010.354 1274.9503 1274.9503 Loop time of 65.8416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.289 hours/ns, 15.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.633 | 65.633 | 65.633 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.24 Other | | 0.01753 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313968.0 ave 313968 max 313968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313968 Ave neighs/atom = 78.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.662501607085, Press = -0.239698748192315 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17518.346 -17518.346 -17656.642 -17656.642 267.54205 267.54205 44010.354 44010.354 1274.9503 1274.9503 39000 -17516.514 -17516.514 -17655.933 -17655.933 269.71429 269.71429 44107.456 44107.456 -2647.2777 -2647.2777 Loop time of 65.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.182 hours/ns, 15.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.245 | 65.245 | 65.245 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.24 Other | | 0.01749 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.65909784959, Press = 0.174364403009547 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.514 -17516.514 -17655.933 -17655.933 269.71429 269.71429 44107.456 44107.456 -2647.2777 -2647.2777 40000 -17515.92 -17515.92 -17655.508 -17655.508 270.04191 270.04191 44029.22 44029.22 595.40681 595.40681 Loop time of 66.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.348 hours/ns, 15.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.843 | 65.843 | 65.843 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.24 Other | | 0.0177 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313964.0 ave 313964 max 313964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313964 Ave neighs/atom = 78.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.617349991835, Press = -2.37120087915182 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17515.92 -17515.92 -17655.508 -17655.508 270.04191 270.04191 44029.22 44029.22 595.40681 595.40681 41000 -17518.41 -17518.41 -17658.098 -17658.098 270.23544 270.23544 44011.454 44011.454 1074.2901 1074.2901 Loop time of 65.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.428 | 65.428 | 65.428 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.24 Other | | 0.01756 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314088.0 ave 314088 max 314088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314088 Ave neighs/atom = 78.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622099191356, Press = 0.404536535087895 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.41 -17518.41 -17658.098 -17658.098 270.23544 270.23544 44011.454 44011.454 1074.2901 1074.2901 42000 -17512.603 -17512.603 -17655.341 -17655.341 276.13559 276.13559 44083.77 44083.77 -1608.5872 -1608.5872 Loop time of 66.4583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.461 hours/ns, 15.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.249 | 66.249 | 66.249 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.23 Other | | 0.0177 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.643498341468, Press = -0.756759391324871 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17512.603 -17512.603 -17655.341 -17655.341 276.13559 276.13559 44083.77 44083.77 -1608.5872 -1608.5872 43000 -17516.705 -17516.705 -17657.712 -17657.712 272.78768 272.78768 44014.298 44014.298 1120.0198 1120.0198 Loop time of 65.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.323 hours/ns, 15.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.752 | 65.752 | 65.752 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.24 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.680333582388, Press = -1.04796771448601 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17516.705 -17516.705 -17657.712 -17657.712 272.78768 272.78768 44014.298 44014.298 1120.0198 1120.0198 44000 -17519.302 -17519.302 -17658.671 -17658.671 269.6191 269.6191 44034.328 44034.328 156.0081 156.0081 Loop time of 65.431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.175 hours/ns, 15.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.22 | 65.22 | 65.22 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035648 | 0.035648 | 0.035648 | 0.0 | 0.05 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.24 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313978.0 ave 313978 max 313978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313978 Ave neighs/atom = 78.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712072965748, Press = -0.0564563515195928 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.302 -17519.302 -17658.671 -17658.671 269.6191 269.6191 44034.328 44034.328 156.0081 156.0081 45000 -17515.15 -17515.15 -17655.728 -17655.728 271.95691 271.95691 44055.625 44055.625 -431.14552 -431.14552 Loop time of 66.0213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.812 | 65.812 | 65.812 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313994.0 ave 313994 max 313994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313994 Ave neighs/atom = 78.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.721061468199, Press = -0.75791294018131 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.15 -17515.15 -17655.728 -17655.728 271.95691 271.95691 44055.625 44055.625 -431.14552 -431.14552 46000 -17517.198 -17517.198 -17657.758 -17657.758 271.92159 271.92159 44019.153 44019.153 854.39133 854.39133 Loop time of 66.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.853 | 65.853 | 65.853 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.24 Other | | 0.01739 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731860759944, Press = -0.560630909881404 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17517.198 -17517.198 -17657.758 -17657.758 271.92159 271.92159 44019.153 44019.153 854.39133 854.39133 47000 -17514.552 -17514.552 -17656.086 -17656.086 273.80643 273.80643 44057.491 44057.491 -589.60443 -589.60443 Loop time of 66.0793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.869 | 65.869 | 65.869 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036141 | 0.036141 | 0.036141 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.24 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314014.0 ave 314014 max 314014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314014 Ave neighs/atom = 78.503500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.715823471302, Press = 0.196101906330996 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17514.552 -17514.552 -17656.086 -17656.086 273.80643 273.80643 44057.491 44057.491 -589.60443 -589.60443 48000 -17518.229 -17518.229 -17659.087 -17659.087 272.50059 272.50059 44066.053 44066.053 -1180.4237 -1180.4237 Loop time of 65.7267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.257 hours/ns, 15.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.515 | 65.515 | 65.515 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.24 Other | | 0.01723 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313986.0 ave 313986 max 313986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313986 Ave neighs/atom = 78.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.704583607397, Press = -2.01074830631266 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17518.229 -17518.229 -17659.087 -17659.087 272.50059 272.50059 44066.053 44066.053 -1180.4237 -1180.4237 49000 -17513.173 -17513.173 -17656.325 -17656.325 276.93724 276.93724 43988.71 43988.71 2276.7186 2276.7186 Loop time of 64.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.048 hours/ns, 15.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.766 | 64.766 | 64.766 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.24 Other | | 0.01724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.715684306115, Press = -0.1237224873235 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.173 -17513.173 -17656.325 -17656.325 276.93724 276.93724 43988.71 43988.71 2276.7186 2276.7186 50000 -17517.844 -17517.844 -17658.595 -17658.595 272.29157 272.29157 44073.208 44073.208 -1433.2747 -1433.2747 Loop time of 65.6685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.241 hours/ns, 15.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.46 | 65.46 | 65.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.24 Other | | 0.0173 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314230.0 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.557500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774155716995, Press = -0.0941010233519852 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17517.844 -17517.844 -17658.595 -17658.595 272.29157 272.29157 44073.208 44073.208 -1433.2747 -1433.2747 51000 -17516.332 -17516.332 -17658.059 -17658.059 274.1807 274.1807 44034.221 44034.221 175.01955 175.01955 Loop time of 66.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.361 hours/ns, 15.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.888 | 65.888 | 65.888 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036115 | 0.036115 | 0.036115 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.24 Other | | 0.01749 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313868.0 ave 313868 max 313868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313868 Ave neighs/atom = 78.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785669383983, Press = -1.12730881873445 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.332 -17516.332 -17658.059 -17658.059 274.1807 274.1807 44034.221 44034.221 175.01955 175.01955 52000 -17515.543 -17515.543 -17658.945 -17658.945 277.42091 277.42091 44024.796 44024.796 630.11668 630.11668 Loop time of 65.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.272 hours/ns, 15.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.572 | 65.572 | 65.572 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.24 Other | | 0.01731 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79103444813, Press = 0.000162656923747279 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17515.543 -17515.543 -17658.945 -17658.945 277.42091 277.42091 44024.796 44024.796 630.11668 630.11668 53000 -17518.384 -17518.384 -17657.629 -17657.629 269.37861 269.37861 44072.374 44072.374 -1348.39 -1348.39 Loop time of 66.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.431 hours/ns, 15.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.141 | 66.141 | 66.141 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036073 | 0.036073 | 0.036073 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.24 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314012.0 ave 314012 max 314012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314012 Ave neighs/atom = 78.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797721993851, Press = -0.506280165640741 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17518.384 -17518.384 -17657.629 -17657.629 269.37861 269.37861 44072.374 44072.374 -1348.39 -1348.39 54000 -17512.782 -17512.782 -17654.262 -17654.262 273.7027 273.7027 44017.875 44017.875 1316.1787 1316.1787 Loop time of 65.899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.305 hours/ns, 15.175 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.69 | 65.69 | 65.69 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.05 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954.0 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818999191879, Press = -1.31073277994642 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17512.782 -17512.782 -17654.262 -17654.262 273.7027 273.7027 44017.875 44017.875 1316.1787 1316.1787 55000 -17516.907 -17516.907 -17656.192 -17656.192 269.45556 269.45556 44017.545 44017.545 1070.5299 1070.5299 Loop time of 65.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.506 | 65.506 | 65.506 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.24 Other | | 0.0174 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833534580189, Press = 1.07672830583765 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17516.907 -17516.907 -17656.192 -17656.192 269.45556 269.45556 44017.545 44017.545 1070.5299 1070.5299 56000 -17511.941 -17511.941 -17654.439 -17654.439 275.67291 275.67291 44100.646 44100.646 -2111.0663 -2111.0663 Loop time of 64.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.966 hours/ns, 15.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.469 | 64.469 | 64.469 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.24 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874949518298, Press = -0.920120235154233 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17511.941 -17511.941 -17654.439 -17654.439 275.67291 275.67291 44100.646 44100.646 -2111.0663 -2111.0663 57000 -17518.281 -17518.281 -17659.071 -17659.071 272.36623 272.36623 44021.104 44021.104 681.7833 681.7833 Loop time of 65.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.210 hours/ns, 15.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.348 | 65.348 | 65.348 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.05 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313912.0 ave 313912 max 313912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313912 Ave neighs/atom = 78.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894510256006, Press = -0.553858950910463 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17518.281 -17518.281 -17659.071 -17659.071 272.36623 272.36623 44021.104 44021.104 681.7833 681.7833 58000 -17512.457 -17512.457 -17655.231 -17655.231 276.20614 276.20614 44044.012 44044.012 120.05298 120.05298 Loop time of 65.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.312 hours/ns, 15.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.714 | 65.714 | 65.714 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.24 Other | | 0.01731 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042.0 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925657633113, Press = -0.0232591792070381 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.457 -17512.457 -17655.231 -17655.231 276.20614 276.20614 44044.012 44044.012 120.05298 120.05298 59000 -17516.05 -17516.05 -17655.861 -17655.861 270.47295 270.47295 44069.587 44069.587 -1108.1315 -1108.1315 Loop time of 65.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.295 hours/ns, 15.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.653 | 65.653 | 65.653 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.24 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925117167505, Press = -0.500775727214455 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17516.05 -17516.05 -17655.861 -17655.861 270.47295 270.47295 44069.587 44069.587 -1108.1315 -1108.1315 60000 -17517.028 -17517.028 -17658.671 -17658.671 274.01743 274.01743 44015.951 44015.951 1014.4779 1014.4779 Loop time of 65.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.05 Output | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314020.0 ave 314020 max 314020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314020 Ave neighs/atom = 78.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955706147164, Press = -1.24333955542484 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17517.028 -17517.028 -17658.671 -17658.671 274.01743 274.01743 44015.951 44015.951 1014.4779 1014.4779 61000 -17515.086 -17515.086 -17657.027 -17657.027 274.59286 274.59286 44023.021 44023.021 803.53615 803.53615 Loop time of 65.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.319 hours/ns, 15.164 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.738 | 65.738 | 65.738 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042.0 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947160977779, Press = 0.802063503932387 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17515.086 -17515.086 -17657.027 -17657.027 274.59286 274.59286 44023.021 44023.021 803.53615 803.53615 62000 -17520.072 -17520.072 -17659.381 -17659.381 269.50384 269.50384 44083.374 44083.374 -1969.3044 -1969.3044 Loop time of 65.5382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.205 hours/ns, 15.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.329 | 65.329 | 65.329 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314074.0 ave 314074 max 314074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314074 Ave neighs/atom = 78.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926357985185, Press = -0.763370986913959 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17520.072 -17520.072 -17659.381 -17659.381 269.50384 269.50384 44083.374 44083.374 -1969.3044 -1969.3044 63000 -17514.226 -17514.226 -17656.88 -17656.88 275.97523 275.97523 44013.578 44013.578 1210.903 1210.903 Loop time of 66.2804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.411 hours/ns, 15.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.07 | 66.07 | 66.07 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.24 Other | | 0.01755 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313918.0 ave 313918 max 313918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313918 Ave neighs/atom = 78.479500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910349157424, Press = -0.614760526954774 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17514.226 -17514.226 -17656.88 -17656.88 275.97523 275.97523 44013.578 44013.578 1210.903 1210.903 64000 -17513.006 -17513.006 -17656.284 -17656.284 277.1803 277.1803 44049.259 44049.259 -175.74205 -175.74205 Loop time of 64.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.743 | 64.743 | 64.743 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.24 Other | | 0.01722 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314032.0 ave 314032 max 314032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314032 Ave neighs/atom = 78.508000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903894654083, Press = 0.251046932206856 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17513.006 -17513.006 -17656.284 -17656.284 277.1803 277.1803 44049.259 44049.259 -175.74205 -175.74205 65000 -17513.046 -17513.046 -17656.697 -17656.697 277.90131 277.90131 44070.902 44070.902 -1104.7058 -1104.7058 Loop time of 66.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.492 hours/ns, 15.021 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.359 | 66.359 | 66.359 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.24 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048.0 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926604494604, Press = -0.86833978525263 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.046 -17513.046 -17656.697 -17656.697 277.90131 277.90131 44070.902 44070.902 -1104.7058 -1104.7058 66000 -17518.172 -17518.172 -17657.702 -17657.702 269.9312 269.9312 43994.339 43994.339 1865.7511 1865.7511 Loop time of 65.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.243 hours/ns, 15.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.465 | 65.465 | 65.465 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035865 | 0.035865 | 0.035865 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.24 Other | | 0.01756 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962.0 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.490500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940062645239, Press = -0.295753176874884 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17518.172 -17518.172 -17657.702 -17657.702 269.9312 269.9312 43994.339 43994.339 1865.7511 1865.7511 67000 -17516.905 -17516.905 -17657.208 -17657.208 271.42523 271.42523 44067.45 44067.45 -1051.8836 -1051.8836 Loop time of 65.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.307 hours/ns, 15.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.695 | 65.695 | 65.695 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.24 Other | | 0.01752 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314200.0 ave 314200 max 314200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314200 Ave neighs/atom = 78.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946339171947, Press = 0.21722395877168 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17516.905 -17516.905 -17657.208 -17657.208 271.42523 271.42523 44067.45 44067.45 -1051.8836 -1051.8836 68000 -17515.906 -17515.906 -17657.154 -17657.154 273.254 273.254 44051.287 44051.287 -398.85629 -398.85629 Loop time of 65.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.196 hours/ns, 15.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.297 | 65.297 | 65.297 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.24 Other | | 0.01726 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313898.0 ave 313898 max 313898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313898 Ave neighs/atom = 78.474500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917240148915, Press = -1.06095500508237 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.906 -17515.906 -17657.154 -17657.154 273.254 273.254 44051.287 44051.287 -398.85629 -398.85629 69000 -17518.098 -17518.098 -17657.541 -17657.541 269.76227 269.76227 44012.533 44012.533 1253.466 1253.466 Loop time of 65.9451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.318 hours/ns, 15.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.736 | 65.736 | 65.736 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15606 | 0.15606 | 0.15606 | 0.0 | 0.24 Other | | 0.01732 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314004.0 ave 314004 max 314004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314004 Ave neighs/atom = 78.501000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916778231437, Press = -0.0730812122324678 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17518.098 -17518.098 -17657.541 -17657.541 269.76227 269.76227 44012.533 44012.533 1253.466 1253.466 70000 -17516.076 -17516.076 -17657.054 -17657.054 272.73102 272.73102 44051.032 44051.032 -389.89376 -389.89376 Loop time of 65.42 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.172 hours/ns, 15.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.211 | 65.211 | 65.211 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035883 | 0.035883 | 0.035883 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910972964848, Press = -0.298716124862233 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17516.076 -17516.076 -17657.054 -17657.054 272.73102 272.73102 44051.032 44051.032 -389.89376 -389.89376 71000 -17516.779 -17516.779 -17658.064 -17658.064 273.32618 273.32618 44043.231 44043.231 -165.30712 -165.30712 Loop time of 64.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.029 hours/ns, 15.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.697 | 64.697 | 64.697 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.24 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048.0 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910756636928, Press = -0.382687145801074 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17516.779 -17516.779 -17658.064 -17658.064 273.32618 273.32618 44043.231 44043.231 -165.30712 -165.30712 72000 -17511.327 -17511.327 -17653.345 -17653.345 274.74204 274.74204 44031.2 44031.2 812.72472 812.72472 Loop time of 65.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.496 | 65.496 | 65.496 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.24 Other | | 0.01726 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314006.0 ave 314006 max 314006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314006 Ave neighs/atom = 78.501500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92810332907, Press = -0.309081015694159 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17511.327 -17511.327 -17653.345 -17653.345 274.74204 274.74204 44031.2 44031.2 812.72472 812.72472 73000 -17516.381 -17516.381 -17656.451 -17656.451 270.97649 270.97649 44078.637 44078.637 -1479.1621 -1479.1621 Loop time of 64.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.737 | 64.737 | 64.737 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.24 Other | | 0.01704 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314118.0 ave 314118 max 314118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314118 Ave neighs/atom = 78.529500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949375342923, Press = 0.181862582547164 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17516.381 -17516.381 -17656.451 -17656.451 270.97649 270.97649 44078.637 44078.637 -1479.1621 -1479.1621 74000 -17515.302 -17515.302 -17656.97 -17656.97 274.06756 274.06756 44042.714 44042.714 19.234926 19.234926 Loop time of 64.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.645 | 64.645 | 64.645 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.24 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314032.0 ave 314032 max 314032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314032 Ave neighs/atom = 78.508000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966039033849, Press = -1.34677207777505 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17515.302 -17515.302 -17656.97 -17656.97 274.06756 274.06756 44042.714 44042.714 19.234926 19.234926 75000 -17514.805 -17514.805 -17657.596 -17657.596 276.2379 276.2379 44011.768 44011.768 1242.15 1242.15 Loop time of 64.761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.989 hours/ns, 15.441 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.555 | 64.555 | 64.555 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.24 Other | | 0.01712 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 44041.8859091452 LAMMPS calculation completed