LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0404849 secs Initial system volume: 66197.1435825372 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13501.433 -13501.433 -13642.628 -13642.628 273.15 273.15 66197.144 66197.144 2278.2343 2278.2343 1000 -13351.849 -13351.849 -13499.409 -13499.409 285.46579 285.46579 67446.916 67446.916 537.43764 537.43764 Loop time of 45.381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.565 | 44.565 | 44.565 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.65152 | 0.65152 | 0.65152 | 0.0 | 1.44 Other | | 0.02157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13351.849 -13351.849 -13499.409 -13499.409 285.46579 285.46579 67446.916 67446.916 537.43764 537.43764 2000 -13363.851 -13363.851 -13498.858 -13498.858 261.17964 261.17964 67396.634 67396.634 1081.7027 1081.7027 Loop time of 46.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.387 | 45.387 | 45.387 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29296 | 0.29296 | 0.29296 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.47642 | 0.47642 | 0.47642 | 0.0 | 1.03 Other | | 0.05125 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581006 ave 581006 max 581006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581006 Ave neighs/atom = 145.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13363.851 -13363.851 -13498.858 -13498.858 261.17964 261.17964 67396.634 67396.634 1081.7027 1081.7027 3000 -13360.829 -13360.829 -13502.049 -13502.049 273.20059 273.20059 67546.26 67546.26 -981.17821 -981.17821 Loop time of 47.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.261 hours/ns, 20.948 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.998 | 46.998 | 46.998 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.183 | 0.183 | 0.183 | 0.0 | 0.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.51579 | 0.51579 | 0.51579 | 0.0 | 1.08 Other | | 0.04134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582762 ave 582762 max 582762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582762 Ave neighs/atom = 145.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13360.829 -13360.829 -13502.049 -13502.049 273.20059 273.20059 67546.26 67546.26 -981.17821 -981.17821 4000 -13359.607 -13359.607 -13498.223 -13498.223 268.16167 268.16167 67484.708 67484.708 90.868486 90.868486 Loop time of 50.1251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.924 hours/ns, 19.950 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.424 | 49.424 | 49.424 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45599 | 0.45599 | 0.45599 | 0.0 | 0.91 Other | | 0.08153 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580350 ave 580350 max 580350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580350 Ave neighs/atom = 145.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13359.607 -13359.607 -13498.223 -13498.223 268.16167 268.16167 67484.708 67484.708 90.868486 90.868486 5000 -13362.413 -13362.413 -13499.437 -13499.437 265.08145 265.08145 67388.955 67388.955 1171.1301 1171.1301 Loop time of 49.0208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.617 hours/ns, 20.400 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.128 | 48.128 | 48.128 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.65346 | 0.65346 | 0.65346 | 0.0 | 1.33 Other | | 0.1017 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581070 ave 581070 max 581070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581070 Ave neighs/atom = 145.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.597370050029, Press = -135.992538160272 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13362.413 -13362.413 -13499.437 -13499.437 265.08145 265.08145 67388.955 67388.955 1171.1301 1171.1301 6000 -13357.692 -13357.692 -13498.931 -13498.931 273.23768 273.23768 67472.994 67472.994 204.08267 204.08267 Loop time of 48.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.535 hours/ns, 20.523 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.846 | 47.846 | 47.846 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18755 | 0.18755 | 0.18755 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61146 | 0.61146 | 0.61146 | 0.0 | 1.25 Other | | 0.08176 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581990 ave 581990 max 581990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581990 Ave neighs/atom = 145.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802183079211, Press = 18.7113409845894 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13357.692 -13357.692 -13498.931 -13498.931 273.23768 273.23768 67472.994 67472.994 204.08267 204.08267 7000 -13363.25 -13363.25 -13502.795 -13502.795 269.96001 269.96001 67505.86 67505.86 -471.73328 -471.73328 Loop time of 49.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.624 hours/ns, 20.388 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.19 | 48.19 | 48.19 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57252 | 0.57252 | 0.57252 | 0.0 | 1.17 Other | | 0.1018 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581288 ave 581288 max 581288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581288 Ave neighs/atom = 145.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031649879988, Press = -1.82262017404028 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13363.25 -13363.25 -13502.795 -13502.795 269.96001 269.96001 67505.86 67505.86 -471.73328 -471.73328 8000 -13359.216 -13359.216 -13500.899 -13500.899 274.09483 274.09483 67525.898 67525.898 -508.96813 -508.96813 Loop time of 48.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.586 hours/ns, 20.446 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.094 | 48.094 | 48.094 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.25 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.60171 | 0.60171 | 0.60171 | 0.0 | 1.23 Other | | 0.0917 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580688 ave 580688 max 580688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580688 Ave neighs/atom = 145.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07428316242, Press = -7.68945620871011 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13359.216 -13359.216 -13500.899 -13500.899 274.09483 274.09483 67525.898 67525.898 -508.96813 -508.96813 9000 -13363.123 -13363.123 -13501.782 -13501.782 268.24412 268.24412 67422.457 67422.457 627.03161 627.03161 Loop time of 44.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.338 hours/ns, 22.515 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.599 | 43.599 | 43.599 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61216 | 0.61216 | 0.61216 | 0.0 | 1.38 Other | | 0.06173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581302 ave 581302 max 581302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581302 Ave neighs/atom = 145.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85898171507, Press = -6.25130161403335 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13363.123 -13363.123 -13501.782 -13501.782 268.24412 268.24412 67422.457 67422.457 627.03161 627.03161 10000 -13362.869 -13362.869 -13502.043 -13502.043 269.24085 269.24085 67410.873 67375.873 -117.62466 -117.62466 Loop time of 45.5709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.659 hours/ns, 21.944 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.774 | 44.774 | 44.774 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20109 | 0.20109 | 0.20109 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.5127 | 0.5127 | 0.5127 | 0.0 | 1.13 Other | | 0.0826 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581110 ave 581110 max 581110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581110 Ave neighs/atom = 145.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917963590624, Press = -5.8462430014893 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13384.783 -13384.783 -13515.193 -13515.193 252.28789 252.28789 67375.873 67375.873 -117.62466 -117.62466 11000 -13380.699 -13380.699 -13513.944 -13513.944 257.77152 257.77152 67397.107 67397.107 -185.09867 -185.09867 Loop time of 45.3711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.603 hours/ns, 22.040 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.745 | 44.745 | 44.745 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.401 | 0.401 | 0.401 | 0.0 | 0.88 Other | | 0.07141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580300 ave 580300 max 580300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580300 Ave neighs/atom = 145.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794566575721, Press = 6.38463758923236 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13380.699 -13380.699 -13513.944 -13513.944 257.77152 257.77152 67397.107 67397.107 -185.09867 -185.09867 12000 -13381.774 -13381.774 -13512.035 -13512.035 251.99711 251.99711 67368.956 67368.956 282.40316 282.40316 Loop time of 44.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.444 hours/ns, 22.321 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.731 | 43.731 | 43.731 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24347 | 0.24347 | 0.24347 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.7734 | 0.7734 | 0.7734 | 0.0 | 1.73 Other | | 0.05229 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580534 ave 580534 max 580534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580534 Ave neighs/atom = 145.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84421329003, Press = -0.727454018648862 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13381.774 -13381.774 -13512.035 -13512.035 251.99711 251.99711 67368.956 67368.956 282.40316 282.40316 13000 -13381.548 -13381.548 -13512.131 -13512.131 252.62211 252.62211 67406.886 67406.886 -234.11762 -234.11762 Loop time of 42.775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.378 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19359 | 0.19359 | 0.19359 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47311 | 0.47311 | 0.47311 | 0.0 | 1.11 Other | | 0.1617 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581390 ave 581390 max 581390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581390 Ave neighs/atom = 145.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952073902128, Press = 2.18738599113174 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13381.548 -13381.548 -13512.131 -13512.131 252.62211 252.62211 67406.886 67406.886 -234.11762 -234.11762 14000 -13383.739 -13383.739 -13514.655 -13514.655 253.2655 253.2655 67315.799 67315.799 679.72 679.72 Loop time of 41.6936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.582 hours/ns, 23.985 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.003 | 41.003 | 41.003 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45558 | 0.45558 | 0.45558 | 0.0 | 1.09 Other | | 0.1018 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580442 ave 580442 max 580442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580442 Ave neighs/atom = 145.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831610222128, Press = 0.331624388768721 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13383.739 -13383.739 -13514.655 -13514.655 253.2655 253.2655 67315.799 67315.799 679.72 679.72 15000 -13383.053 -13383.053 -13511.98 -13511.98 249.41873 249.41873 67492.485 67492.485 -1362.5372 -1362.5372 Loop time of 41.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.781 | 40.781 | 40.781 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52314 | 0.52314 | 0.52314 | 0.0 | 1.26 Other | | 0.04175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581438 ave 581438 max 581438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581438 Ave neighs/atom = 145.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804831509673, Press = 0.339800687799437 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13383.053 -13383.053 -13511.98 -13511.98 249.41873 249.41873 67492.485 67492.485 -1362.5372 -1362.5372 16000 -13379.47 -13379.47 -13510.907 -13510.907 254.27407 254.27407 67295.908 67295.908 1314.5871 1314.5871 Loop time of 43.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.169 | 43.169 | 43.169 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.54281 | 0.54281 | 0.54281 | 0.0 | 1.23 Other | | 0.06162 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579280 ave 579280 max 579280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579280 Ave neighs/atom = 144.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.701681185478, Press = 2.03536471441182 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13379.47 -13379.47 -13510.907 -13510.907 254.27407 254.27407 67295.908 67295.908 1314.5871 1314.5871 17000 -13383.151 -13383.151 -13511.02 -13511.02 247.37119 247.37119 67404.457 67404.457 -76.601006 -76.601006 Loop time of 44.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.401 hours/ns, 22.399 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.997 | 43.997 | 43.997 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20356 | 0.20356 | 0.20356 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40258 | 0.40258 | 0.40258 | 0.0 | 0.90 Other | | 0.04161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582212 ave 582212 max 582212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582212 Ave neighs/atom = 145.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.737013339371, Press = 0.287576751614298 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13383.151 -13383.151 -13511.02 -13511.02 247.37119 247.37119 67404.457 67404.457 -76.601006 -76.601006 18000 -13377.176 -13377.176 -13509.602 -13509.602 256.18564 256.18564 67379.616 67379.616 386.97866 386.97866 Loop time of 43.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.449 | 42.449 | 42.449 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23397 | 0.23397 | 0.23397 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62822 | 0.62822 | 0.62822 | 0.0 | 1.45 Other | | 0.02166 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580868 ave 580868 max 580868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580868 Ave neighs/atom = 145.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88390671158, Press = 1.22809838487029 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13377.176 -13377.176 -13509.602 -13509.602 256.18564 256.18564 67379.616 67379.616 386.97866 386.97866 19000 -13381.349 -13381.349 -13512.198 -13512.198 253.13655 253.13655 67440.524 67440.524 -550.47819 -550.47819 Loop time of 39.4402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.956 hours/ns, 25.355 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.845 | 38.845 | 38.845 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41064 | 0.41064 | 0.41064 | 0.0 | 1.04 Other | | 0.06154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581258 ave 581258 max 581258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581258 Ave neighs/atom = 145.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899076026579, Press = 1.90008066299764 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13381.349 -13381.349 -13512.198 -13512.198 253.13655 253.13655 67440.524 67440.524 -550.47819 -550.47819 20000 -13383.533 -13383.533 -13512.656 -13512.656 249.79721 249.79721 67387.542 67387.542 29.381507 29.381507 Loop time of 41.1141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.421 hours/ns, 24.323 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.516 | 40.516 | 40.516 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 0.86 Other | | 0.08172 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580692 ave 580692 max 580692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580692 Ave neighs/atom = 145.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861411945695, Press = -0.970796257912363 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13383.533 -13383.533 -13512.656 -13512.656 249.79721 249.79721 67387.542 67387.542 29.381507 29.381507 21000 -13383.244 -13383.244 -13513.542 -13513.542 252.07146 252.07146 67402.583 67402.583 -229.72307 -229.72307 Loop time of 40.14 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.150 hours/ns, 24.913 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59303 | 0.59303 | 0.59303 | 0.0 | 1.48 Other | | 0.02151 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581526 ave 581526 max 581526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581526 Ave neighs/atom = 145.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880720348053, Press = 2.73314186622583 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13383.244 -13383.244 -13513.542 -13513.542 252.07146 252.07146 67402.583 67402.583 -229.72307 -229.72307 22000 -13381.449 -13381.449 -13512.481 -13512.481 253.48885 253.48885 67336.889 67336.889 720.78531 720.78531 Loop time of 36.1596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.044 hours/ns, 27.655 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.503 | 35.503 | 35.503 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4215 | 0.4215 | 0.4215 | 0.0 | 1.17 Other | | 0.06165 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580888 ave 580888 max 580888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580888 Ave neighs/atom = 145.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898211048484, Press = -2.64389024279521 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13381.449 -13381.449 -13512.481 -13512.481 253.48885 253.48885 67336.889 67336.889 720.78531 720.78531 23000 -13382.715 -13382.715 -13513.4 -13513.4 252.81861 252.81861 67408.889 67408.889 -331.02279 -331.02279 Loop time of 33.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.333 hours/ns, 29.763 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.79 | 32.79 | 32.79 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.61363 | 0.61363 | 0.61363 | 0.0 | 1.83 Other | | 0.04163 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581730 ave 581730 max 581730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581730 Ave neighs/atom = 145.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914879903565, Press = 2.46929037817479 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13382.715 -13382.715 -13513.4 -13513.4 252.81861 252.81861 67408.889 67408.889 -331.02279 -331.02279 24000 -13383.536 -13383.536 -13514.3 -13514.3 252.97326 252.97326 67358.044 67358.044 220.96655 220.96655 Loop time of 34.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.868 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.946 | 33.946 | 33.946 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50261 | 0.50261 | 0.50261 | 0.0 | 1.45 Other | | 0.06169 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580460 ave 580460 max 580460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580460 Ave neighs/atom = 145.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9800790727, Press = 0.309521539607547 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13383.536 -13383.536 -13514.3 -13514.3 252.97326 252.97326 67358.044 67358.044 220.96655 220.96655 25000 -13383.07 -13383.07 -13514.034 -13514.034 253.35971 253.35971 67448.443 67448.443 -851.57907 -851.57907 Loop time of 33.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.344 hours/ns, 29.728 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.051 | 33.051 | 33.051 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093606 | 0.093606 | 0.093606 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4723 | 0.4723 | 0.4723 | 0.0 | 1.40 Other | | 0.02146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580598 ave 580598 max 580598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580598 Ave neighs/atom = 145.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056060462866, Press = 0.888799536962735 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13383.07 -13383.07 -13514.034 -13514.034 253.35971 253.35971 67448.443 67448.443 -851.57907 -851.57907 26000 -13375.366 -13375.366 -13513.723 -13513.723 267.66165 267.66165 67374.919 67374.919 183.58835 183.58835 Loop time of 32.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.083 hours/ns, 30.582 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.131 | 32.131 | 32.131 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35295 | 0.35295 | 0.35295 | 0.0 | 1.08 Other | | 0.06166 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580210 ave 580210 max 580210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580210 Ave neighs/atom = 145.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121130020314, Press = 0.245493951497325 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13375.366 -13375.366 -13513.723 -13513.723 267.66165 267.66165 67374.919 67374.919 183.58835 183.58835 27000 -13383.382 -13383.382 -13512.773 -1351269.091 334.44873 334.44873 67786.852 67786.852 -676.13769 -676.13769 Loop time of 31.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.978 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.543 | 30.543 | 30.543 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.43 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.53282 | 0.53282 | 0.53282 | 0.0 | 1.70 Other | | 0.06177 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580414 ave 580414 max 580414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580414 Ave neighs/atom = 145.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527943995271, Press = 1.55453168632296 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13296.21 -13296.21 -13469.091 -13469.091 334.44873 334.44873 67786.852 67786.852 -676.13769 -676.13769 28000 -13296.617 -13296.617 -13469.345 -13469.345 334.1535 334.1535 67744.778 67744.778 -161.22264 -161.22264 Loop time of 30.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.372 hours/ns, 33.179 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.677 | 29.677 | 29.677 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 1.03 Other | | 0.03174 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580974 ave 580974 max 580974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580974 Ave neighs/atom = 145.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.561699490619, Press = -0.025594696259945 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13296.617 -13296.617 -13469.345 -13469.345 334.1535 334.1535 67744.778 67744.778 -161.22264 -161.22264 29000 -13295.263 -13295.263 -13466.361 -13466.361 330.99914 330.99914 67763.423 67763.423 -121.92409 -121.92409 Loop time of 32.2401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.742 | 31.742 | 31.742 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 1.12 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582112 ave 582112 max 582112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582112 Ave neighs/atom = 145.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596199122021, Press = -0.376053782618015 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13295.263 -13295.263 -13466.361 -13466.361 330.99914 330.99914 67763.423 67763.423 -121.92409 -121.92409 30000 -13298.192 -13298.192 -13466.626 -13466.626 325.84855 325.84855 67786.186 67786.186 -492.80315 -492.80315 Loop time of 29.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.416 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.397 | 28.397 | 28.397 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48366 | 0.48366 | 0.48366 | 0.0 | 1.66 Other | | 0.06202 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582166 ave 582166 max 582166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582166 Ave neighs/atom = 145.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.690521979295, Press = -0.180462304619348 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13298.192 -13298.192 -13466.626 -13466.626 325.84855 325.84855 67786.186 67786.186 -492.80315 -492.80315 31000 -13301.826 -13301.826 -13471.56 -13471.56 328.36309 328.36309 67787.243 67787.243 -944.20379 -944.20379 Loop time of 29.272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.131 hours/ns, 34.162 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4155 | 0.4155 | 0.4155 | 0.0 | 1.42 Other | | 0.04173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581922 ave 581922 max 581922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581922 Ave neighs/atom = 145.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741569690779, Press = 2.57567080594742 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13301.826 -13301.826 -13471.56 -13471.56 328.36309 328.36309 67787.243 67787.243 -944.20379 -944.20379 32000 -13297.197 -13297.197 -13471.125 -13471.125 336.47491 336.47491 67642.949 67642.949 983.14215 983.14215 Loop time of 27.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.297 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.033 | 27.033 | 27.033 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37198 | 0.37198 | 0.37198 | 0.0 | 1.35 Other | | 0.04244 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581388 ave 581388 max 581388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581388 Ave neighs/atom = 145.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.645627708648, Press = 1.05596660371724 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13297.197 -13297.197 -13471.125 -13471.125 336.47491 336.47491 67642.949 67642.949 983.14215 983.14215 33000 -13294.064 -13294.064 -13467.545 -13467.545 335.61082 335.61082 67709.659 67709.659 458.69295 458.69295 Loop time of 28.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.182 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.997 | 27.997 | 27.997 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30128 | 0.30128 | 0.30128 | 0.0 | 1.06 Other | | 0.02171 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582572 ave 582572 max 582572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582572 Ave neighs/atom = 145.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647033875709, Press = -0.593055148990064 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13294.064 -13294.064 -13467.545 -13467.545 335.61082 335.61082 67709.659 67709.659 458.69295 458.69295 34000 -13300.976 -13300.976 -13469.043 -13469.043 325.13744 325.13744 67727.881 67727.881 -14.734466 -14.734466 Loop time of 30.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.565 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.252 | 30.252 | 30.252 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073096 | 0.073096 | 0.073096 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34178 | 0.34178 | 0.34178 | 0.0 | 1.11 Other | | 0.04144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582232 ave 582232 max 582232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582232 Ave neighs/atom = 145.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.607352607077, Press = -0.957697651386772 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13300.976 -13300.976 -13469.043 -13469.043 325.13744 325.13744 67727.881 67727.881 -14.734466 -14.734466 35000 -13291.673 -13291.673 -13465.943 -13465.943 337.13557 337.13557 67831.418 67831.418 -945.8964 -945.8964 Loop time of 30.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.724 | 29.724 | 29.724 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093676 | 0.093676 | 0.093676 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.51099 | 0.51099 | 0.51099 | 0.0 | 1.68 Other | | 0.02153 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582120 ave 582120 max 582120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582120 Ave neighs/atom = 145.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.606726139001, Press = -0.539756850460823 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13291.673 -13291.673 -13465.943 -13465.943 337.13557 337.13557 67831.418 67831.418 -945.8964 -945.8964 36000 -13297.651 -13297.651 -13468.327 -13468.327 330.18322 330.18322 67789.228 67789.228 -569.02762 -569.02762 Loop time of 30.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.646 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.944 | 29.944 | 29.944 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48202 | 0.48202 | 0.48202 | 0.0 | 1.57 Other | | 0.07169 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581270 ave 581270 max 581270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581270 Ave neighs/atom = 145.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.677551036984, Press = 0.596697672636365 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13297.651 -13297.651 -13468.327 -13468.327 330.18322 330.18322 67789.228 67789.228 -569.02762 -569.02762 37000 -13289.239 -13289.239 -13464.227 -13464.227 338.52506 338.52506 67779.668 67779.668 -91.695521 -91.695521 Loop time of 30.3885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.441 hours/ns, 32.907 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.801 | 29.801 | 29.801 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43217 | 0.43217 | 0.43217 | 0.0 | 1.42 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581504 ave 581504 max 581504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581504 Ave neighs/atom = 145.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746976107684, Press = 1.08770048548687 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13289.239 -13289.239 -13464.227 -13464.227 338.52506 338.52506 67779.668 67779.668 -91.695521 -91.695521 38000 -13292.437 -13292.437 -13467.13 -13467.13 337.95625 337.95625 67687.446 67687.446 897.87647 897.87647 Loop time of 30.4222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.871 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.866 | 29.866 | 29.866 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 1.22 Other | | 0.04176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582454 ave 582454 max 582454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582454 Ave neighs/atom = 145.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786145864024, Press = 0.840210529133824 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13292.437 -13292.437 -13467.13 -13467.13 337.95625 337.95625 67687.446 67687.446 897.87647 897.87647 39000 -13297.548 -13297.548 -13469.595 -13469.595 332.83629 332.83629 67678.729 67678.729 628.81874 628.81874 Loop time of 30.191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.386 hours/ns, 33.122 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.732 | 29.732 | 29.732 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063573 | 0.063573 | 0.063573 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 1.24 Other | | 0.02157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583260 ave 583260 max 583260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583260 Ave neighs/atom = 145.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781596869189, Press = -0.454527589806627 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13297.548 -13297.548 -13469.595 -13469.595 332.83629 332.83629 67678.729 67678.729 628.81874 628.81874 40000 -13294.191 -13294.191 -13466.631 -13466.631 333.59606 333.59606 67796.3 67796.3 -559.88918 -559.88918 Loop time of 31.732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.159 | 31.159 | 31.159 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 1.07 Other | | 0.05842 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582868 ave 582868 max 582868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582868 Ave neighs/atom = 145.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798494071894, Press = -0.815576598486106 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13294.191 -13294.191 -13466.631 -13466.631 333.59606 333.59606 67796.3 67796.3 -559.88918 -559.88918 41000 -13298.723 -13298.723 -13467.7 -13467.7 326.89611 326.89611 67809.302 67809.302 -867.90344 -867.90344 Loop time of 29.747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.263 hours/ns, 33.617 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.2 | 29.2 | 29.2 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41184 | 0.41184 | 0.41184 | 0.0 | 1.38 Other | | 0.02157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581870 ave 581870 max 581870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581870 Ave neighs/atom = 145.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795882892394, Press = -0.00147842490808492 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13298.723 -13298.723 -13467.7 -13467.7 326.89611 326.89611 67809.302 67809.302 -867.90344 -867.90344 42000 -13303.005 -13303.005 -13472.401 -13472.401 327.70721 327.70721 67765.873 67765.873 -698.96673 -698.96673 Loop time of 29.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.128 hours/ns, 34.177 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.758 | 28.758 | 28.758 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33119 | 0.33119 | 0.33119 | 0.0 | 1.13 Other | | 0.03765 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581856 ave 581856 max 581856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581856 Ave neighs/atom = 145.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800551725606, Press = 0.790122968878938 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13303.005 -13303.005 -13472.401 -13472.401 327.70721 327.70721 67765.873 67765.873 -698.96673 -698.96673 43000 -13294.368 -13294.368 -13467.563 -13467.563 335.05855 335.05855 67698.275 67698.275 686.75385 686.75385 Loop time of 30.4111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.448 hours/ns, 32.883 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.856 | 29.856 | 29.856 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42013 | 0.42013 | 0.42013 | 0.0 | 1.38 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581704 ave 581704 max 581704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581704 Ave neighs/atom = 145.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769954461259, Press = 1.24547165810177 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13294.368 -13294.368 -13467.563 -13467.563 335.05855 335.05855 67698.275 67698.275 686.75385 686.75385 44000 -13296.377 -13296.377 -13466.501 -13466.501 329.11599 329.11599 67607.758 67607.758 1754.8753 1754.8753 Loop time of 30.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.325 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.346 | 30.346 | 30.346 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 1.23 Other | | 0.08517 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582574 ave 582574 max 582574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582574 Ave neighs/atom = 145.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747795213201, Press = -0.143516707950653 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13296.377 -13296.377 -13466.501 -13466.501 329.11599 329.11599 67607.758 67607.758 1754.8753 1754.8753 45000 -13290.012 -13290.012 -13468.784 -13468.784 345.84746 345.84746 67782.403 67782.403 -409.99553 -409.99553 Loop time of 34.253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.515 hours/ns, 29.194 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.659 | 33.659 | 33.659 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40143 | 0.40143 | 0.40143 | 0.0 | 1.17 Other | | 0.06159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583546 ave 583546 max 583546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583546 Ave neighs/atom = 145.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758403957122, Press = -0.523653211961931 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13290.012 -13290.012 -13468.784 -13468.784 345.84746 345.84746 67782.403 67782.403 -409.99553 -409.99553 46000 -13298.066 -13298.066 -13467.428 -13467.428 327.64284 327.64284 67790.454 67790.454 -660.71608 -660.71608 Loop time of 35.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.133 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.801 | 34.801 | 34.801 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47342 | 0.47342 | 0.47342 | 0.0 | 1.33 Other | | 0.1221 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581778 ave 581778 max 581778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581778 Ave neighs/atom = 145.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817531888188, Press = 0.552883618691146 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13298.066 -13298.066 -13467.428 -13467.428 327.64284 327.64284 67790.454 67790.454 -660.71608 -660.71608 47000 -13289.45 -13289.45 -13462.869 -13462.869 335.49046 335.49046 67741.106 67741.106 459.57503 459.57503 Loop time of 34.442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.764 | 33.764 | 33.764 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 1.29 Other | | 0.08167 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581778 ave 581778 max 581778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581778 Ave neighs/atom = 145.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859999037638, Press = 0.982063542425454 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13289.45 -13289.45 -13462.869 -13462.869 335.49046 335.49046 67741.106 67741.106 459.57503 459.57503 48000 -13297.659 -13297.659 -13470.916 -13470.916 335.17863 335.17863 67680.093 67680.093 574.31963 574.31963 Loop time of 33.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.726 | 32.726 | 32.726 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 1.06 Other | | 0.06215 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582656 ave 582656 max 582656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582656 Ave neighs/atom = 145.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899581392516, Press = -0.138022328779431 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13297.659 -13297.659 -13470.916 -13470.916 335.17863 335.17863 67680.093 67680.093 574.31963 574.31963 49000 -13301.14 -13301.14 -13469.354 -13469.354 325.42073 325.42073 67753.574 67753.574 -301.68507 -301.68507 Loop time of 33.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.548 ns/day, 9.420 hours/ns, 29.489 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.182 | 33.182 | 33.182 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1743 | 0.1743 | 0.1743 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49341 | 0.49341 | 0.49341 | 0.0 | 1.45 Other | | 0.0619 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582054 ave 582054 max 582054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582054 Ave neighs/atom = 145.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916764483993, Press = -0.762809379536128 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13301.14 -13301.14 -13469.354 -13469.354 325.42073 325.42073 67753.574 67753.574 -301.68507 -301.68507 50000 -13295.913 -13295.913 -13465.249 -13465.249 327.59156 327.59156 67830.574 67830.574 -890.6153 -890.6153 Loop time of 33.4022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.278 hours/ns, 29.938 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.314 | 0.314 | 0.314 | 0.0 | 0.94 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581930 ave 581930 max 581930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581930 Ave neighs/atom = 145.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888050467953, Press = -0.0682734336292065 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13295.913 -13295.913 -13465.249 -13465.249 327.59156 327.59156 67830.574 67830.574 -890.6153 -890.6153 51000 -13297.647 -13297.647 -13470.051 -13470.051 333.52762 333.52762 67742.561 67742.561 -121.64843 -121.64843 Loop time of 34.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.244 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.507 | 33.507 | 33.507 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47213 | 0.47213 | 0.47213 | 0.0 | 1.38 Other | | 0.1018 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581514 ave 581514 max 581514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581514 Ave neighs/atom = 145.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889418229615, Press = 0.696929356158187 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13297.647 -13297.647 -13470.051 -13470.051 333.52762 333.52762 67742.561 67742.561 -121.64843 -121.64843 52000 -13293.673 -13293.673 -13467.985 -13467.985 337.21966 337.21966 67703.804 67703.804 514.40658 514.40658 Loop time of 33.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.414 hours/ns, 29.506 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.284 | 33.284 | 33.284 | 0.0 | 98.21 Neigh | 0.058776 | 0.058776 | 0.058776 | 0.0 | 0.17 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 1.04 Other | | 0.04162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581530 ave 581530 max 581530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581530 Ave neighs/atom = 145.382 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.906667723943, Press = 0.340351106259559 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13293.673 -13293.673 -13467.985 -13467.985 337.21966 337.21966 67703.804 67703.804 514.40658 514.40658 53000 -13296.714 -13296.714 -13470.596 -13470.596 336.38681 336.38681 67673.225 67673.225 711.46514 711.46514 Loop time of 29.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.028 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.904 | 28.904 | 28.904 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 1.06 Other | | 0.0216 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582436 ave 582436 max 582436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582436 Ave neighs/atom = 145.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932362113829, Press = -0.329863990926871 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13296.714 -13296.714 -13470.596 -13470.596 336.38681 336.38681 67673.225 67673.225 711.46514 711.46514 54000 -13288.533 -13288.533 -13463.633 -13463.633 338.74279 338.74279 67766.125 67766.125 157.6004 157.6004 Loop time of 27.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.192 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.173 | 27.173 | 27.173 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 1.09 Other | | 0.04198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582524 ave 582524 max 582524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582524 Ave neighs/atom = 145.631 Neighbor list builds = 0 Dangerous builds = 0 67738.1303455082 LAMMPS calculation completed