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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 27848.1293284656 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5073 3103.5073 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 Loop time of 68.4442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.012 hours/ns, 14.610 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.32 | 68.32 | 68.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.086002 | 0.086002 | 0.086002 | 0.0 | 0.13 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 Loop time of 67.631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.406 | 67.406 | 67.406 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 0.10 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.19 Other | | 0.03132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222378.0 ave 222378 max 222378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222378 Ave neighs/atom = 111.18900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 Loop time of 67.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.788 hours/ns, 14.785 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.45 | 67.45 | 67.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.19 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221838.0 ave 221838 max 221838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221838 Ave neighs/atom = 110.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 Loop time of 63.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.693 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.532 | 63.532 | 63.532 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.24 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221510.0 ave 221510 max 221510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221510 Ave neighs/atom = 110.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 Loop time of 66.2948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.415 hours/ns, 15.084 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.17 | 66.17 | 66.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.086819 | 0.086819 | 0.086819 | 0.0 | 0.13 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830.0 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.91500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.269527024188, Press = -211.389839718679 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 Loop time of 65.4419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.178 hours/ns, 15.281 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 | 65.311 | 65.311 | 65.311 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092154 | 0.092154 | 0.092154 | 0.0 | 0.14 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022.0 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.01100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.226995161631, Press = -53.6556370764484 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 Loop time of 65.3249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.146 hours/ns, 15.308 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 | 65.197 | 65.197 | 65.197 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089982 | 0.089982 | 0.089982 | 0.0 | 0.14 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221682.0 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.824750214877, Press = -31.1038593210698 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 Loop time of 63.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.455 | 63.455 | 63.455 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.21 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221590.0 ave 221590 max 221590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221590 Ave neighs/atom = 110.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.560211052798, Press = 2.23017260485155 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11062 308.11062 28041.755 28041.755 1111.7264 1111.7264 Loop time of 65.8086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.313 ns/day, 18.280 hours/ns, 15.196 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 | 65.68 | 65.68 | 65.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090675 | 0.090675 | 0.090675 | 0.0 | 0.14 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 mn 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: 222752.0 ave 222752 max 222752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222752 Ave neighs/atom = 111.37600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389896052726, Press = 1.64049780995169 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.87994 227.87994 Loop time of 69.8087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.391 hours/ns, 14.325 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.635 | 69.635 | 69.635 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046465 | 0.046465 | 0.046465 | 0.0 | 0.07 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222806.0 ave 222806 max 222806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222806 Ave neighs/atom = 111.40300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160269234897, Press = 3.02945857526437 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.87994 227.87994 11000 -10463.28 -10463.28 -10528.947 -10528.947 254.13955 254.13955 28001.602 28001.602 878.21226 878.21226 Loop time of 67.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.799 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.425 | 67.425 | 67.425 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.17 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222798.0 ave 222798 max 222798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222798 Ave neighs/atom = 111.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923661344362, Press = 0.342470289773144 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10456.133 -10456.133 -10524.276 -10524.276 263.71834 263.71834 28023.314 28023.314 360.2878 360.2878 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 Loop time of 66.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.554 hours/ns, 14.971 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.568 | 66.568 | 66.568 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066325 | 0.066325 | 0.066325 | 0.0 | 0.10 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.23 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159224824295, Press = -8.53242081231756 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 Loop time of 64.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.808 | 64.808 | 64.808 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.20 Other | | 0.03112 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222586.0 ave 222586 max 222586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222586 Ave neighs/atom = 111.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223358981038, Press = -4.59878685583216 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 14000 -10454.737 -10454.737 -10526.389 -10526.389 277.30118 277.30118 28014.847 28014.847 670.79731 670.79731 Loop time of 66.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.092 timesteps/s 78.3%se with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.312 | 65.312 | 65.312 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222088.0 ave 222088 max 222088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222088 Ave neighs/atom = 111.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.617998944604, Press = 0.543317310835016 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10443.803 -10443.803 -10522.107 -10522.107 303.04542 303.04542 28054.058 28054.058 -657.5183 -657.5183 15000 -10445.052 -10445.052 -10520.237 -10520.237 290.97338 290.97338 28022.37 28022.37 1129.5242 1129.5242 Loop time of 67.1493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.653 hours/ns, 14.892 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 | 66.989 | 66.989 | 66.989 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.18 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222258.0 ave 222258 max 222258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222258 Ave neighs/atom = 111.12900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.490794112602, Press = 3.68740022213695 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10445.052 -10445.052 -10520.237 -10520.237 290.97338 290.97338 28022.37 28022.37 1129.5242 1129.5242 16000 -10444.201 -10444.201 -10521.451 -10521.451 298.96435 298.96435 28076.554 28076.554 -1843.8232 -1843.8232 Loop time of 64.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.043 hours/ns, 15.395 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.788 | 64.788 | 64.788 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.20 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222210.0 ave 222210 max 222210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222210 Ave neighs/atom = 111.10500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600195485036, Press = 5.55898617175028 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10444.201 -10444.201 -10521.451 -10521.451 298.96435 298.96435 28076.554 28076.554 -1843.8232 -1843.8232 17000 -10445.573 -10445.573 -10520.073 -10520.073 288.31903 288.31903 28052.924 28052.924 -687.12293 -687.12293 Loop time of 67.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.853 hours/ns, 14.734 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.703 | 67.703 | 67.703 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.19 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222180.0 ave 222180 max 222180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222180 Ave neighs/atom = 111.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.577143602442, Press = -4.64682892066797 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10445.573 -10445.573 -10520.073 -10520.073 288.31903 288.31903 28052.924 28052.924 -687.12293 -687.12293 18000 -10441.982 -10441.982 -10517.821 -10517.821 293.50464 293.50464 28003.363 28003.363 2245.7683 2245.7683 Loop time of 60.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.815 hours/ns, 16.519 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.407 | 60.407 | 60.407 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.09086 | 0.09086 | 0.09086 | 0.0 | 0.15 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222168.0 ave 222168 max 222168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222168 Ave neighs/atom = 111.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.= 273.463984127065, Press = -2.15126734639978 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71157 270.71157 28018.624 28018.624 558.04941 558.04941 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 Loop time of 63.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.625 | 63.625 | 63.625 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056185 | 0.056185 | 0.056185 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089603 | 0.089603 | 0.089603 | 0.0 | 0.14 Other | | 0.02522 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33173842602, Press = -4.4433090054804 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 Loop time of 60.8074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.891 hours/ns, 16.445 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 | 60.652 | 60.652 | 60.652 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02853 | 0.02853 | 0.02853 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.19 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215498834643, Press = -3.81288185438167 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 Loop time of 55.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.561 ns/day, 15.375 hours/ns, 18.067 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.221 | 55.221 | 55.221 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 0.05 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.092377 | 0.092377 | 0.092377 | 0.0 | 0.17 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206453676367, Press = -3.14612608073577 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 Loop time of 55.6778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.466 hours/ns, 17.960 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.53 | 55.53 | 55.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090486 | 0.090486 | 0.090486 | 0.0 | 0.16 Other | | 0.03107 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222490.0 ave 222490 max 222490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222490 Ave neighs/atom = 111.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274406857134, Press = -3.0881256043233 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 Loop time of 54.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.574 ns/day, 15.247 hours/ns, 18.218 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.751 | 54.751 | 54.751 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089791 | 0.089791 | 0.089791 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222424.0 ave 222424 max 222424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222424 Ave neighs/atom = 111.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348700706937, Press = -2.13471263443387 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 Loop time of 56.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.624 hours/ns, 17.779 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.118 | 56.118 | 56.118 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091055 | 0.091055 | 0.091055 | 0.0 | 0.16 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632.0 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444853139188, Press = -4.83703510151194 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 Loop time of 54.5276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.147 hours/ns, 18.339 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.379 | 54.379 | 54.379 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.20 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222334.0 ave 222334 max 222334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222334 Ave neighs/atom = 111.16700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436021755984, Press = -0.527042262969652 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 Loop time of 54.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.377 | 54.377 | 54.377 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090958 | 0.090958 | 0.090958 | 0.0 | 0.17 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222556.0 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.27800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440519629094, Press = -5.3224372328882 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 Loop time of 56.3533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.223 | 56.223 | 56.223 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091017 | 0.091017 | 0.091017 | 0.0 | 0.16 Other | | 0.01245 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222486.0 ave 222486 max 222486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222486 Ave neighs/atom = 111.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418888740042, Press = -0.309178803513692 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 Loop time of 55.3957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.388 hours/ns, 18.052 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.268 | 55.268 | 55.268 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.090551 | 0.090551 | 0.090551 | 0.0 | 0.16 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398.0 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371294500097, Press = -3.32437117205077 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 Loop time of 57.0552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.514 ns/day, 15.849 hours/ns, 17.527 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.887 | 56.887 | 56.887 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.23 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222712.0 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 111.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290371628046, Press = -2.17019757044318 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 Loop time of 56.1053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.540 ns/day, 15.585 hours/ns, 17.824 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.961 | 55.961 | 55.961 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.19 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222352.0 ave 222352 max 222352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222352 Ave neighs/atom = 111.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272900961296, Press = -2.17614932501688 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 Loop time of 54.5856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.320 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.454 | 54.454 | 54.454 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093798 | 0.093798 | 0.093798 | 0.0 | 0.17 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474.0 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291625173463, Press = -3.08347237369383 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 32000 -10456.339 -10456.339 -10526.214 -10526.214 270.42437 270.42437 28002.565 28002.565 1236.1901 1236.1901 Loop time of 55.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.559 ns/day, 15.391 hours/ns, 18.048 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.257 | 55.257 | 55.257 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.05 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.20 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221298.0 ave 221298 max 221298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221298 Ave neighs/atom = 110.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867285489826, Press = -2.95494438970899 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10426.352 -10426.352 -10511.043 -10511.043 327.76444 327.76444 28050.906 28050.906 708.84333 708.84333 33000 -10423.465 -10423.465 -10508.17 -10508.17 327.81715 327.81715 28063.565 28063.565 419.42832 419.42832 Loop time of 53.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.833 hours/ns, 18.727 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.271 | 53.271 | 53.271 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027052 | 0.027052 | 0.027052 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090713 | 0.090713 | 0.090713 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221590.0 ave 221590 max 221590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221590 Ave neighs/atom = 110.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919811096588, Press = -4.67766004515629 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10423.465 -10423.465 -10508.17 -10508.17 327.81715 327.81715 28063.565 28063.565 419.42832 419.42832 34000 -10419.583 -10419.583 -10506.743 -10506.743 337.31828 337.31828 28098.822 28098.822 -1259.8047 -1259.8047 Loop time of 51.5489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 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 | 51.421 | 51.421 | 51.421 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026602 | 0.026602 | 0.026602 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090309 | 0.090309 | 0.090309 | 0.0 | 0.18 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221536.0 ave 221536 max 221536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221536 Ave neighs/atom = 110.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978281364764, Press = -4.55737865766034 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10419.583 -10419.583 -10506.743 -10506.743 337.31828 337.31828 28098.822 28098.822 -1259.8047 -1259.8047 35000 -10424.732 -10424.732 -10510.097 -10510.097 330.36964 330.36964 28105.254 28105.254 -1889.3382 -1889.3382 Loop time of 51.1193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.690 ns/day, 14.200 hours/ns, 19.562 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 | 50.989 | 50.989 | 50.989 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.09288 | 0.09288 | 0.09288 | 0.0 | 0.18 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221360.0 ave 221360 max 221360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221360 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.048808374471, Press = -3.04384812271359 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10424.732 -10424.732 -10510.097 -10510.097 330.36964 330.36964 28105.254 28105.254 -1889.3382 -1889.3382 36000 -10422.231 -10422.231 -10508.173 -10508.173 332.602 332.602 28109.906 28109.906 -1998.1113 -1998.1113 Loop time of 51.4213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.284 hours/ns, 19.447 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 | 51.293 | 51.293 | 51.293 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090182 | 0.090182 | 0.090182 | 0.0 | 0.18 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221470.0 ave 221470 max 221470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221470 Ave neighs/atom = 110.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050267887406, Press = -1.75772572525843 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10422.231 -10422.231 -10508.173 -10508.173 332.602 332.602 28109.906 28109.906 -1998.1113 -1998.1113 37000 -10422.067 -10422.067 -10509.824 -10509.824 339.62764 339.62764 28103.084 28103.084 -1785.5637 -1785.5637 Loop time of 51.2071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 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 | 51.079 | 51.079 | 51.079 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090069 | 0.090069 | 0.090069 | 0.0 | 0.18 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221396.0 ave 221396 max 221396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221396 Ave neighs/atom = 110.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04699387706, Press = -1.01235334749947 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10422.067 -10422.067 -10509.824 -10509.824 339.62764 339.62764 28103.084 28103.084 -1785.5637 -1785.5637 38000 -10420.145 -10420.145 -10508.094 -10508.094 340.37349 340.37349 28095.326 28095.326 -1092.7303 -1092.7303 Loop time of 50.8425 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.123 hours/ns, 19.669 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.715 | 50.715 | 50.715 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02643 | 0.02643 | 0.02643 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089682 | 0.089682 | 0.089682 | 0.0 | 0.18 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221334.0 ave 221334 max 221334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221334 Ave neighs/atom = 110.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.125307102066, Press = -0.811641718546335 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10420.145 -10420.145 -10508.094 -10508.094 340.37349 340.37349 28095.326 28095.326 -1092.7303 -1092.7303 39000 -10426.12 -10426.12 -10510.403 -10510.403 326.18367 326.18367 28078.126 28078.126 -559.84104 -559.84104 Loop time of 50.8409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.122 hours/ns, 19.669 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.715 | 50.715 | 50.715 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088599 | 0.088599 | 0.088599 | 0.0 | 0.17 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221400.0 ave 221400 max 221400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221400 Ave neighs/atom = 110.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097988929087, Press = -0.793533820270798 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10426.12 -10426.12 -10510.403 -10510.403 326.18367 326.18367 28078.126 28078.126 -559.84104 -559.84104 40000 -10421.103 -10421.103 -10507.622 -10507.622 334.83803 334.83803 28074.923 28074.923 -103.48481 -103.48481 Loop time of 51.8012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.389 hours/ns, 19.305 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.672 | 51.672 | 51.672 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091435 | 0.091435 | 0.091435 | 0.0 | 0.18 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221680.0 ave 221680 max 221680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221680 Ave neighs/atom = 110.84000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071378580946, Press = -0.888236158688356 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10421.103 -10421.103 -10507.622 -10507.622 334.83803 334.83803 28074.923 28074.923 -103.48481 -103.48481 41000 -10422.888 -10422.888 -10509.523 -10509.523 335.28787 335.28787 28064.038 28064.038 228.8877 228.8877 Loop time of 51.0901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.691 ns/day, 14.192 hours/ns, 19.573 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.962 | 50.962 | 50.962 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.090087 | 0.090087 | 0.090087 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221540.0 ave 221540 max 221540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221540 Ave neighs/atom = 110.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988048660942, Press = -0.75000656002991 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10422.888 -10422.888 -10509.523 -10509.523 335.28787 335.28787 28064.038 28064.038 228.8877 228.8877 42000 -10424.021 -10424.021 -10512.066 -10512.066 340.74481 340.74481 28053.386 28053.386 631.04294 631.04294 Loop time of 51.2764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.243 hours/ns, 19.502 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.149 | 51.149 | 51.149 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026493 | 0.026493 | 0.026493 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089946 | 0.089946 | 0.089946 | 0.0 | 0.18 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221544.0 ave 221544 max 221544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221544 Ave neighs/atom = 110.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005891966919, Press = -0.935045625129652 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10424.021 -10424.021 -10512.066 -10512.066 340.74481 340.74481 28053.386 28053.386 631.04294 631.04294 43000 -10422.008 -10422.008 -10507.818 -10507.818 332.094 332.094 28027.167 28027.167 2286.3467 2286.3467 Loop time of 51.0302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.693 ns/day, 14.175 hours/ns, 19.596 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.903 | 50.903 | 50.903 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089648 | 0.089648 | 0.089648 | 0.0 | 0.18 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221704.0 ave 221704 max 221704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221704 Ave neighs/atom = 110.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045486426229, Press = -1.09216306991037 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10422.008 -10422.008 -10507.818 -10507.818 332.094 332.094 28027.167 28027.167 2286.3467 2286.3467 44000 -10421.818 -10421.818 -10510.66 -10510.66 343.82582 343.82582 28022.911 28022.911 2360.1781 2360.1781 Loop time of 51.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.263 hours/ns, 19.475 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 | 51.22 | 51.22 | 51.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026534 | 0.026534 | 0.026534 | 0.0 | 0.05 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.090336 | 0.090336 | 0.090336 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221564.0 ave 221564 max 221564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221564 Ave neighs/atom = 110.78200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133240203343, Press = -2.32529694236238 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10421.818 -10421.818 -10510.66 -10510.66 343.82582 343.82582 28022.911 28022.911 2360.1781 2360.1781 45000 -10421.621 -10421.621 -10507.871 -10507.871 333.79495 333.79495 28040.727 28040.727 1753.3216 1753.3216 Loop time of 51.2874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.498 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 | 51.159 | 51.159 | 51.159 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026986 | 0.026986 | 0.026986 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09062 | 0.09062 | 0.09062 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166238041317, Press = -2.67848953195523 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10421.621 -10421.621 -10507.871 -10507.871 333.79495 333.79495 28040.727 28040.727 1753.3216 1753.3216 46000 -10423.133 -10423.133 -10510.035 -10510.035 336.31991 336.31991 28067.987 28067.987 157.04232 157.04232 Loop time of 51.0345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.693 ns/day, 14.176 hours/ns, 19.595 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 | 50.907 | 50.907 | 50.907 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090326 | 0.090326 | 0.090326 | 0.0 | 0.18 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221626.0 ave 221626 max 221626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221626 Ave neighs/atom = 110.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2422206286, Press = -2.16369699432876 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10423.133 -10423.133 -10510.035 -10510.035 336.31991 336.31991 28067.987 28067.987 157.04232 157.04232 47000 -10426.988 -10426.988 -10509.812 -10509.812 320.5382 320.5382 28071.455 28071.455 -394.10447 -394.10447 Loop time of 51.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.291 hours/ns, 19.437 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 | 51.319 | 51.319 | 51.319 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.05 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.18 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221668.0 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249018636632, Press = -1.91317450140074 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10426.988 -10426.988 -10509.812 -10509.812 320.5382 320.5382 28071.455 28071.455 -394.10447 -394.10447 48000 -10422.863 -10422.863 -10507.73 -10507.73 328.44276 328.44276 28085.333 28085.333 -818.26016 -818.26016 Loop time of 51.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.241 hours/ns, 19.506 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.136 | 51.136 | 51.136 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026614 | 0.026614 | 0.026614 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.18 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912.0 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60531301268, Press = 0.421116215890894 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10435.816 -10435.816 -10514.04 -10514.04 302.73326 302.73326 28050.099 28050.099 445.21112 445.21112 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 Loop time of 51.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 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 | 51.411 | 51.411 | 51.411 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.090385 | 0.090385 | 0.090385 | 0.0 | 0.18 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221770.0 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.628437298849, Press = 0.622602570780258 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 Loop time of 51.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.368 hours/ns, 19.333 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 | 51.596 | 51.596 | 51.596 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090655 | 0.090655 | 0.090655 | 0.0 | 0.18 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221866.0 ave 221866 max 221866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221866 Ave neighs/atom = 110.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68543606527, Press = 0.72874654040379 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 Loop time of 51.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 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 | 51.392 | 51.392 | 51.392 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.09065 | 0.09065 | 0.09065 | 0.0 | 0.18 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718328559172, Press = 0.605164474911174 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 Loop time of 51.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 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 | 51.412 | 51.412 | 51.412 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.092941 | 0.092941 | 0.092941 | 0.0 | 0.18 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221802.0 ave 221802 max 221802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221802 Ave neighs/atom = 110.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778729102907, Press = -0.100411708838009 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 Loop time of 51.194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.534 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 | 51.065 | 51.065 | 51.065 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.09165 | 0.09165 | 0.09165 | 0.0 | 0.18 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221750.0 ave 221750 max 221750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221750 Ave neighs/atom = 110.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779266085571, Press = -0.859958867949991 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 Loop time of 49.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 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 | 49.051 | 49.051 | 49.051 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08798 | 0.08798 | 0.08798 | 0.0 | 0.18 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746791408598, Press = -1.22147963374252 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 Loop time of 49.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.753 hours/ns, 20.198 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 | 49.383 | 49.383 | 49.383 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.088956 | 0.088956 | 0.088956 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222074.0 ave 222074 max 222074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222074 Ave neighs/atom = 111.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732925330227, Press = -0.114377055040762 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 Loop time of 49.0653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.629 hours/ns, 20.381 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 | 48.941 | 48.941 | 48.941 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.088059 | 0.088059 | 0.088059 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952.0 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769402344268, Press = 0.601499279924481 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 Loop time of 49.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.741 ns/day, 13.784 hours/ns, 20.153 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 | 49.493 | 49.493 | 49.493 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091679 | 0.091679 | 0.091679 | 0.0 | 0.18 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221910.0 ave 221910 max 221910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221910 Ave neighs/atom = 110.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748518637482, Press = 0.822437469330009 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 Loop time of 49.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.191 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 | 49.402 | 49.402 | 49.402 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088448 | 0.088448 | 0.088448 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221746.0 ave 221746 max 221746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221746 Ave neighs/atom = 110.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735185862112, Press = 0.755760376434309 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 Loop time of 49.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.644 hours/ns, 20.359 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 | 48.994 | 48.994 | 48.994 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 0.05 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.088403 | 0.088403 | 0.088403 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222058.0 ave 222058 max 222058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222058 Ave neighs/atom = 111.02900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.698827463194, Press = 1.11693584095349 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 Loop time of 49.318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 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 | 49.193 | 49.193 | 49.193 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088526 | 0.088526 | 0.088526 | 0.0 | 0.18 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221582.0 ave 221582 max 221582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221582 Ave neighs/atom = 110.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.697096141424, Press = 0.503020177049475 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 Loop time of 49.3191 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.276 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 | 49.193 | 49.193 | 49.193 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089558 | 0.089558 | 0.089558 | 0.0 | 0.18 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221776.0 ave 221776 max 221776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221776 Ave neighs/atom = 110.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717699092507, Press = -0.299653930573172 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 Loop time of 49.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.736 hours/ns, 20.223 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 | 49.323 | 49.323 | 49.323 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088721 | 0.088721 | 0.088721 | 0.0 | 0.18 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769605091443, Press = -0.499745421928652 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 Loop time of 48.9695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.421 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 | 48.845 | 48.845 | 48.845 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.087789 | 0.087789 | 0.087789 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791726113813, Press = -0.316849423535296 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 Loop time of 49.2587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.301 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 | 49.134 | 49.134 | 49.134 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 0.05 Output | 2.03e-05 | 2.03e-05 | 2.03e-05 | 0.0 | 0.00 Modify | 0.087839 | 0.087839 | 0.087839 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.786885753341, Press = 0.0910244652847583 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 Loop time of 49.672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.798 hours/ns, 20.132 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 | 49.546 | 49.546 | 49.546 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089874 | 0.089874 | 0.089874 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030.0 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 111.01500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79605379522, Press = 0.313839152330311 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 Loop time of 48.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.556 hours/ns, 20.492 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 | 48.676 | 48.676 | 48.676 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025112 | 0.025112 | 0.025112 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087547 | 0.087547 | 0.087547 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820.0 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811132040255, Press = 0.312158935575466 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 Loop time of 49.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.711 hours/ns, 20.259 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 | 49.235 | 49.235 | 49.235 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088519 | 0.088519 | 0.088519 | 0.0 | 0.18 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221962.0 ave 221962 max 221962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221962 Ave neighs/atom = 110.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816345091499, Press = 0.296320749678866 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 Loop time of 49.1663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.657 hours/ns, 20.339 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 | 49.042 | 49.042 | 49.042 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.088246 | 0.088246 | 0.088246 | 0.0 | 0.18 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221772.0 ave 221772 max 221772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221772 Ave neighs/atom = 110.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821453077813, Press = 0.52028103655045 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 Loop time of 49.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.751 hours/ns, 20.201 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 | 49.377 | 49.377 | 49.377 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.08876 | 0.08876 | 0.08876 | 0.0 | 0.18 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221812.0 ave 221812 max 221812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221812 Ave neighs/atom = 110.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861371126287, Press = 0.0562246083987182 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 Loop time of 49.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.355 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 | 49.002 | 49.002 | 49.002 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089475 | 0.089475 | 0.089475 | 0.0 | 0.18 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221622.0 ave 221622 max 221622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221622 Ave neighs/atom = 110.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874439947284, Press = -0.635798522049801 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 Loop time of 49.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.710 hours/ns, 20.261 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 | 49.232 | 49.232 | 49.232 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088578 | 0.088578 | 0.088578 | 0.0 | 0.18 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221712.0 ave 221712 max 221712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221712 Ave neighs/atom = 110.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928785860725, Press = -1.04374658727948 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 Loop time of 49.1142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.643 hours/ns, 20.361 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 | 48.989 | 48.989 | 48.989 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.05 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.088533 | 0.088533 | 0.088533 | 0.0 | 0.18 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221648.0 ave 221648 max 221648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221648 Ave neighs/atom = 110.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951545882591, Press = -0.209048066919467 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 Loop time of 49.0614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.628 hours/ns, 20.383 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 | 48.938 | 48.938 | 48.938 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087565 | 0.087565 | 0.087565 | 0.0 | 0.18 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221784.0 ave 221784 max 221784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221784 Ave neighs/atom = 110.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99108575373, Press = 0.340929874879147 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 Loop time of 49.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.718 hours/ns, 20.250 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 | 49.259 | 49.259 | 49.259 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088133 | 0.088133 | 0.088133 | 0.0 | 0.18 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768.0 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980273016969, Press = 0.370032460870649 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 Loop time of 49.0177 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.616 hours/ns, 20.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.893 | 48.893 | 48.893 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.087989 | 0.087989 | 0.087989 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221760.0 ave 221760 max 221760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221760 Ave neighs/atom = 110.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987576741529, Press = 0.64737695277612 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 Loop time of 49.2456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.679 hours/ns, 20.306 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 | 49.121 | 49.121 | 49.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.088397 | 0.088397 | 0.088397 | 0.0 | 0.18 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940077055995, Press = 0.948071031029569 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 Loop time of 49.2726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.687 hours/ns, 20.295 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 | 49.147 | 49.147 | 49.147 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.05 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.088882 | 0.088882 | 0.088882 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834.0 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960441059318, Press = 0.329747164893311 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 Loop time of 49.4612 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.739 hours/ns, 20.218 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 | 49.336 | 49.336 | 49.336 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.088468 | 0.088468 | 0.088468 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221492.0 ave 221492 max 221492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221492 Ave neighs/atom = 110.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973014605602, Press = -0.220682771443505 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 Loop time of 49.3782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.716 hours/ns, 20.252 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 | 49.253 | 49.253 | 49.253 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221710.0 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025126892346, Press = -0.340417183178848 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 80000 -10433.626 -10433.626 -10515.03 -10515.03 315.04398 315.04398 28049.631 28049.631 441.89875 441.89875 Loop time of 49.2782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 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 | 49.153 | 49.153 | 49.153 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08855 | 0.08855 | 0.08855 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 28056.5742450262 LAMMPS calculation completed