LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 Created orthogonal box = (0 0 0) to (42.107 42.107 42.107) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458956 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 74655.7039324236 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14763.929 -14763.929 -14905.123 -14905.123 273.15 273.15 74655.704 74655.704 2020.094 2020.094 1000 -14594.304 -14594.304 -14743.549 -14743.549 288.72339 288.72339 78291.813 78291.813 -502.38483 -502.38483 Loop time of 61.4055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.057 hours/ns, 16.285 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.365 | 60.365 | 60.365 | 0.0 | 98.31 Neigh | 0.45355 | 0.45355 | 0.45355 | 0.0 | 0.74 Comm | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42741 | 0.42741 | 0.42741 | 0.0 | 0.70 Other | | 0.02148 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612526 ave 612526 max 612526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612526 Ave neighs/atom = 153.131 Neighbor list builds = 9 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14594.304 -14594.304 -14743.549 -14743.549 288.72339 288.72339 78291.813 78291.813 -502.38483 -502.38483 2000 -14611.014 -14611.014 -14750.658 -14750.658 270.151 270.151 78109.067 78109.067 -580.16572 -580.16572 Loop time of 63.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.521 hours/ns, 15.854 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.015 | 62.015 | 62.015 | 0.0 | 98.32 Neigh | 0.47575 | 0.47575 | 0.47575 | 0.0 | 0.75 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42755 | 0.42755 | 0.42755 | 0.0 | 0.68 Other | | 0.03138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614438 ave 614438 max 614438 min Histogram: 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610780 Ave neighs/atom = 152.695 Neighbor list builds = 11 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14558.891 -14558.891 -14722.607 -14722.607 316.71788 316.71788 78665.617 78665.617 5.7199275 5.7199275 3000 -14560.165 -14560.165 -14719.821 -14719.821 308.86487 308.86487 78768.084 78768.084 -278.82359 -278.82359 Loop time of 62.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.257 hours/ns, 16.097 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.997 | 60.997 | 60.997 | 0.0 | 98.19 Neigh | 0.47862 | 0.47862 | 0.47862 | 0.0 | 0.77 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48935 | 0.48935 | 0.48935 | 0.0 | 0.79 Other | | 0.04138 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610680 ave 610680 max 610680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610680 Ave neighs/atom = 152.67 Neighbor list builds = 11 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14560.165 -14560.165 -14719.821 -14719.821 308.86487 308.86487 78768.084 78768.084 -278.82359 -278.82359 4000 -14555.921 -14555.921 -14719.155 -14719.155 315.7869 315.7869 78715.31 78715.31 60.336361 60.336361 Loop time of 60.1971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.721 hours/ns, 16.612 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.119 | 59.119 | 59.119 | 0.0 | 98.21 Neigh | 0.45054 | 0.45054 | 0.45054 | 0.0 | 0.75 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.38863 | 0.38863 | 0.38863 | 0.0 | 0.65 Other | | 0.1015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610962 ave 610962 max 610962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610962 Ave neighs/atom = 152.74 Neighbor list builds = 11 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14555.921 -14555.921 -14719.155 -14719.155 315.7869 315.7869 78715.31 78715.31 60.336361 60.336361 5000 -14561.792 -14561.792 -14723.306 -14723.306 312.46105 312.46105 78683.298 78683.298 -304.43673 -304.43673 Loop time of 58.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.360 hours/ns, 16.979 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.912 | 57.912 | 57.912 | 0.0 | 98.33 Neigh | 0.43398 | 0.43398 | 0.43398 | 0.0 | 0.74 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 0.63 Other | | 0.06144 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610644 ave 610644 max 610644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610644 Ave neighs/atom = 152.661 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 311.028126451865, Press = -141.130421348634 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14561.792 -14561.792 -14723.306 -14723.306 312.46105 312.46105 78683.298 78683.298 -304.43673 -304.43673 6000 -14563.549 -14563.549 -14725.965 -14725.965 314.20296 314.20296 78437.463 78437.463 710.00013 710.00013 Loop time of 53.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.760 hours/ns, 18.820 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.28 | 52.28 | 52.28 | 0.0 | 98.39 Neigh | 0.36492 | 0.36492 | 0.36492 | 0.0 | 0.69 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28994 | 0.28994 | 0.28994 | 0.0 | 0.55 Other | | 0.06351 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610924 ave 610924 max 610924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610924 Ave neighs/atom = 152.731 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.670878729881, Press = 8.34866828423922 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14563.549 -14563.549 -14725.965 -14725.965 314.20296 314.20296 78437.463 78437.463 710.00013 710.00013 7000 -14557.355 -14557.355 -14718.782 -14718.782 312.29206 312.29206 78851.68 78851.68 -511.25936 -511.25936 Loop time of 55.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.336 hours/ns, 18.113 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.223 | 54.223 | 54.223 | 0.0 | 98.21 Neigh | 0.38387 | 0.38387 | 0.38387 | 0.0 | 0.70 Comm | 0.17753 | 0.17753 | 0.17753 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34278 | 0.34278 | 0.34278 | 0.0 | 0.62 Other | | 0.08202 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609818 ave 609818 max 609818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609818 Ave neighs/atom = 152.454 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.01092287941, Press = -6.52876205978078 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14557.355 -14557.355 -14718.782 -14718.782 312.29206 312.29206 78851.68 78851.68 -511.25936 -511.25936 8000 -14557.345 -14557.345 -14720.318 -14720.318 315.2819 315.2819 78701.963 78701.963 53.620585 53.620585 Loop time of 52.1168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.477 hours/ns, 19.188 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.024 | 51.024 | 51.024 | 0.0 | 97.90 Neigh | 0.41317 | 0.41317 | 0.41317 | 0.0 | 0.79 Comm | 0.089219 | 0.089219 | 0.089219 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52909 | 0.52909 | 0.52909 | 0.0 | 1.02 Other | | 0.06138 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610514 ave 610514 max 610514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610514 Ave neighs/atom = 152.629 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.034268873702, Press = -4.10372441985424 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14557.345 -14557.345 -14720.318 -14720.318 315.2819 315.2819 78701.963 78701.963 53.620585 53.620585 9000 -14560.264 -14560.264 -14721.93 -14721.93 312.75417 312.75417 78670.441 78670.441 -29.358754 -29.358754 Loop time of 49.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.973 | 48.973 | 48.973 | 0.0 | 98.28 Neigh | 0.40394 | 0.40394 | 0.40394 | 0.0 | 0.81 Comm | 0.18131 | 0.18131 | 0.18131 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25247 | 0.25247 | 0.25247 | 0.0 | 0.51 Other | | 0.02138 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611622 ave 611622 max 611622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611622 Ave neighs/atom = 152.905 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.181030143049, Press = 3.87476385623647 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14560.264 -14560.264 -14721.93 -14721.93 312.75417 312.75417 78670.441 78670.441 -29.358754 -29.358754 10000 -14559.882 -14559.882 -14723.351 -14723.351 316.24206 316.24206 78614.412 78614.412 178.39184 178.39184 Loop time of 45.9777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.772 hours/ns, 21.750 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.127 | 45.127 | 45.127 | 0.0 | 98.15 Neigh | 0.38176 | 0.38176 | 0.38176 | 0.0 | 0.83 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27093 | 0.27093 | 0.27093 | 0.0 | 0.59 Other | | 0.06118 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609844 ave 609844 max 609844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609844 Ave neighs/atom = 152.461 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.308471555087, Press = -3.96464334192713 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14559.882 -14559.882 -14723.351 -14723.351 316.24206 316.24206 78614.412 78614.412 178.39184 178.39184 11000 -14561.968 -14561.968 -14722.926 -14722.926 311.38377 311.38377 78685.165 78685.165 -173.24749 -173.24749 Loop time of 48.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.562 | 47.562 | 47.562 | 0.0 | 98.08 Neigh | 0.40161 | 0.40161 | 0.40161 | 0.0 | 0.83 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41366 | 0.41366 | 0.41366 | 0.0 | 0.85 Other | | 0.02115 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612994 ave 612994 max 612994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612994 Ave neighs/atom = 153.249 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.270171886235, Press = 7.40090996042242 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14561.968 -14561.968 -14722.926 -14722.926 311.38377 311.38377 78685.165 78685.165 -173.24749 -173.24749 12000 -14552.043 -14552.043 -14716.284 -14716.284 317.73516 317.73516 78813.433 78813.433 -170.45513 -170.45513 Loop time of 48.0451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.346 hours/ns, 20.814 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.134 | 47.134 | 47.134 | 0.0 | 98.10 Neigh | 0.42188 | 0.42188 | 0.42188 | 0.0 | 0.88 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | utput | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29296 | 0.29296 | 0.29296 | 0.0 | 0.61 Other | | 0.0227 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615806 ave 615806 max 615806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615806 Ave neighs/atom = 153.952 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.226705946262, Press = -1.85788178290913 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14630.499 -14630.499 -14763.778 -14763.778 257.83644 257.83644 77826.419 77826.419 -554.59066 -554.59066 13000 -14634.721 -14634.721 -14762.983 -14762.983 248.13045 248.13045 77681.014 77681.014 219.88026 219.88026 Loop time of 46.7985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.368 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.947 | 45.947 | 45.947 | 0.0 | 98.18 Neigh | 0.32777 | 0.32777 | 0.32777 | 0.0 | 0.70 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31464 | 0.31464 | 0.31464 | 0.0 | 0.67 Other | | 0.06152 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616696 ave 616696 max 616696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616696 Ave neighs/atom = 154.174 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.287409545323, Press = -0.974542123757377 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14634.721 -14634.721 -14762.983 -14762.983 248.13045 248.13045 77681.014 77681.014 219.88026 219.88026 14000 -14628.857 -14628.857 -14762.316 -14762.316 258.18416 258.18416 77772.949 77772.949 -121.8572 -121.8572 Loop time of 46.436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.637 | 45.637 | 45.637 | 0.0 | 98.28 Neigh | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.65 Comm | 0.093777 | 0.093777 | 0.093777 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34067 | 0.34067 | 0.34067 | 0.0 | 0.73 Other | | 0.06139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616212 ave 616212 max 616212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616212 Ave neighs/atom = 154.053 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.294641933634, Press = -2.18382374581549 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14628.857 -14628.857 -14762.316 -14762.316 258.18416 258.18416 77772.949 77772.949 -121.8572 -121.8572 15000 -14630.676 -14630.676 -14760.368 -14760.368 250.89883 250.89883 77672.009 77672.009 535.91386 535.91386 Loop time of 43.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.554 | 42.554 | 42.554 | 0.0 | 98.20 Neigh | 0.27911 | 0.27911 | 0.27911 | 0.0 | 0.64 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34122 | 0.34122 | 0.34122 | 0.0 | 0.79 Other | | 0.0415 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615374 ave 615374 max 615374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615374 Ave neighs/atom = 153.844 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.290779203397, Press = -2.71826222928329 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14630.676 -14630.676 -14760.368 -14760.368 250.89883 250.89883 77672.009 77672.009 535.91386 535.91386 16000 -14627.024 -14627.024 -14759.397 -14759.397 256.08337 256.08337 77885.384 77885.384 -402.57936 -402.57936 Loop time of 49.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.652 hours/ns, 20.347 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.31 | 48.31 | 48.31 | 0.0 | 98.30 Neigh | 0.35311 | 0.35311 | 0.35311 | 0.0 | 0.72 Comm | 0.076776 | 0.076776 | 0.076776 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36667 | 0.36667 | 0.36667 | 0.0 | 0.75 Other | | 0.03968 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615392 ave 615392 max 615392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615392 Ave neighs/atom = 153.848 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.367220910945, Press = -1.99755716148886 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14627.024 -14627.024 -14759.397 -14759.397 256.08337 256.08337 77885.384 77885.384 -402.57936 -402.57936 17000 -14632.902 -14632.902 -14764.642 -14764.642 254.86016 254.86016 77698.182 77698.182 13.483023 13.483023 Loop time of 52.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.680 hours/ns, 18.923 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.978 | 51.978 | 51.978 | 0.0 | 98.36 Neigh | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.73 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34513 | 0.34513 | 0.34513 | 0.0 | 0.65 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616620 ave 616620 max 616620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616620 Ave neighs/atom = 154.155 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.430950648338, Press = -0.9665293869464 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14632.902 -14632.902 -14764.642 -14764.642 254.86016 254.86016 77698.182 77698.182 13.483023 13.483023 18000 -14632.828 -14632.828 -14761.995 -14761.995 249.8828 249.8828 77674.666 77674.666 389.59416 389.59416 Loop time of 56.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.759 hours/ns, 17.627 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.81 | 55.81 | 55.81 | 0.0 | 98.38 Neigh | 0.41607 | 0.41607 | 0.41607 | 0.0 | 0.73 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34153 | 0.34153 | 0.34153 | 0.0 | 0.60 Other | | 0.04732 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617572 ave 617572 max 617572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617572 Ave neighs/atom = 154.393 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.51337526412, Press = 0.204051686260705 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14632.828 -14632.828 -14761.995 -14761.995 249.8828 249.8828 77674.666 77674.666 389.59416 389.59416 19000 -14629.524 -14629.524 -14760.467 -14760.467 253.31856 253.31856 77673.931 77673.931 597.43367 597.43367 Loop time of 54.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.327 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.7 | 53.7 | 53.7 | 0.0 | 98.41 Neigh | 0.40962 | 0.40962 | 0.40962 | 0.0 | 0.75 Comm | 0.075589 | 0.075589 | 0.075589 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3601 | 0.3601 | 0.3601 | 0.0 | 0.66 Other | | 0.02039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616008 ave 616008 max 616008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616008 Ave neighs/atom = 154.002 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.491778502588, Press = -0.973797401751169 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14629.524 -14629.524 -14760.467 -14760.467 253.31856 253.31856 77673.931 77673.931 597.43367 597.43367 20000 -14635.66 -14635.66 -14766.065 -14766.065 252.27779 252.27779 77543.935 77543.935 607.80411 607.80411 Loop time of 60.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.623 | 59.623 | 59.623 | 0.0 | 98.39 Neigh | 0.43792 | 0.43792 | 0.43792 | 0.0 | 0.72 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3647 | 0.3647 | 0.3647 | 0.0 | 0.60 Other | | 0.0602 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617222 ave 617222 max 617222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617222 Ave neighs/atom = 154.305 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.41494168058, Press = -0.476266512381384 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14635.66 -14635.66 -14766.065 -14766.065 252.27779 252.27779 77543.935 77543.935 607.80411 607.80411 21000 -14630.037 -14630.037 -14762.659 -14762.659 256.5679 256.5679 77653.525 77653.525 416.29161 416.29161 Loop time of 61.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.976 hours/ns, 16.363 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.054 | 60.054 | 60.054 | 0.0 | 98.27 Neigh | 0.41714 | 0.41714 | 0.41714 | 0.0 | 0.68 Comm | 0.07523 | 0.07523 | 0.07523 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48556 | 0.48556 | 0.48556 | 0.0 | 0.79 Other | | 0.08042 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617166 ave 617166 max 617166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617166 Ave neighs/atom = 154.292 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.429469056136, Press = -1.57714996401536 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14630.037 -14630.037 -14762.659 -14762.659 256.5679 256.5679 77653.525 77653.525 416.29161 416.29161 22000 -14631.88 -14631.88 -14762.241 -14762.241 252.19273 252.19273 77786.498 77786.498 -192.44383 -192.44383 Loop time of 58.5887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.275 hours/ns, 17.068 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.655 | 57.655 | 57.655 | 0.0 | 98.41 Neigh | 0.42215 | 0.42215 | 0.42215 | 0.0 | 0.72 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34586 | 0.34586 | 0.34586 | 0.0 | 0.59 Other | | 0.0503 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616276 ave 616276 max 616276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616276 Ave neighs/atom = 154.069 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.409519886151, Press = -0.437783496098994 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14631.88 -14631.88 -14762.241 -14762.241 252.19273 252.19273 77786.498 77786.498 -192.44383 -192.44383 23000 -14631.385 -14631.385 -14761.137 -14761.137 251.01433 251.01433 77638.463 77638.463 679.69508 679.69508 Loop time of 56.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.787 hours/ns, 17.595 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.902 | 55.902 | 55.902 | 0.0 | 98.36 Neigh | 0.41067 | 0.41067 | 0.41067 | 0.0 | 0.72 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34465 | 0.34465 | 0.34465 | 0.0 | 0.61 Other | | 0.06034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617578 ave 617578 max 617578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617578 Ave neighs/atom = 154.394 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.462591071385, Press = 0.393131069610855 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14631.385 -14631.385 -14761.137 -14761.137 251.01433 251.01433 77638.463 77638.463 679.69508 679.69508 24000 -14635.2 -14635.2 -14764.691 -14764.691 250.50881 250.50881 77593.295 77593.295 493.30734 493.30734 Loop time of 53.987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.996 hours/ns, 18.523 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.991 | 52.991 | 52.991 | 0.0 | 98.15 Neigh | 0.32383 | 0.32383 | 0.32383 | 0.0 | 0.60 Comm | 0.23379 | 0.23379 | 0.23379 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35832 | 0.35832 | 0.35832 | 0.0 | 0.66 Other | | 0.08045 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618488 ave 618488 max 618488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618488 Ave neighs/atom = 154.622 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.490764908219, Press = 0.558467693841416 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14635.2 -14635.2 -14764.691 -14764.691 250.50881 250.50881 77593.295 77593.295 493.30734 493.30734 25000 -14629.479 -14629.479 -14761.582 -14761.582 255.56048 255.56048 77763.763 77763.763 8.5399001 8.5399001 Loop time of 48.5228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.479 hours/ns, 20.609 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.67 | 47.67 | 47.67 | 0.0 | 98.24 Neigh | 0.33414 | 0.33414 | 0.33414 | 0.0 | 0.69 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 0.67 Other | | 0.06012 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617452 ave 617452 max 617452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617452 Ave neighs/atom = 154.363 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.409473693796, Press = 0.144772602215114 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14629.479 -14629.479 -14761.582 -14761.582 255.56048 255.56048 77763.763 77763.763 8.5399001 8.5399001 26000 -14625.663 -14625.663 -14757.433 -14757.433 254.91732 254.91732 77814.245 77814.245 104.36535 104.36535 Loop time of 47.1852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.503 | 46.503 | 46.503 | 0.0 | 98.55 Neigh | 0.2999 | 0.2999 | 0.2999 | 0.0 | 0.64 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24454 | 0.24454 | 0.24454 | 0.0 | 0.52 Other | | 0.02917 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615974 ave 615974 max 615974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615974 Ave neighs/atom = 153.994 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.400477894573, Press = -0.622542247022591 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14625.663 -14625.663 -14757.433 -14757.433 254.91732 254.91732 77814.245 77814.245 104.36535 104.36535 27000 -14628.086 -14628.086 -14760.432 -14760.432 256.03114 256.03114 77615.117 77615.117 906.27877 906.27877 Loop time of 51.9799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.439 hours/ns, 19.238 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.163 | 51.163 | 51.163 | 0.0 | 98.43 Neigh | 0.35973 | 0.35973 | 0.35973 | 0.0 | 0.69 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28247 | 0.28247 | 0.28247 | 0.0 | 0.54 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614456 ave 614456 max 614456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614456 Ave neighs/atom = 153.614 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.451148930899, Press = -1.62809917341317 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14628.086 -14628.086 -14760.432 -14760.432 256.03114 256.03114 77615.117 77615.117 906.27877 906.27877 28000 -14628.818 -14628.818 -14761.126 -14761.126 255.95922 255.95922 77810.038 77810.038 -179.1433 -179.1433 Loop time of 55.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.454 hours/ns, 17.975 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.579 | 54.579 | 54.579 | 0.0 | 98.10 Neigh | 0.37756 | 0.37756 | 0.37756 | 0.0 | 0.68 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40182 | 0.40182 | 0.40182 | 0.0 | 0.72 Other | | 0.06039 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615114 ave 615114 max 615114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615114 Ave neighs/atom = 153.779 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.430537460975, Press = -1.31032093939953 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14628.818 -14628.818 -14761.126 -14761.126 255.95922 255.95922 77810.038 77810.038 -179.1433 -179.1433 29000 -14632.823 -14632.823 -14764.146 -14764.146 254.05281 254.05281 77782.027 77782.027 -409.45093 -409.45093 Loop time of 53.419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.839 hours/ns, 18.720 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.345 | 52.345 | 52.345 | 0.0 | 97.99 Neigh | 0.45956 | 0.45956 | 0.45956 | 0.0 | 0.86 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 0.75 Other | | 0.1001 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616988 ave 616988 max 616988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616988 Ave neighs/atom = 154.247 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.430211506625, Press = -0.678708268560372 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14632.823 -14632.823 -14764.146 -14764.146 254.05281 254.05281 77782.027 77782.027 -409.45093 -409.45093 30000 -14626.767 -14626.767 -14760.502 -14760.502 258.71931 258.71931 77858.387 77858.387 -364.38796 -364.38796 Loop time of 54.1134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.032 hours/ns, 18.480 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.24 | 53.24 | 53.24 | 0.0 | 98.39 Neigh | 0.40066 | 0.40066 | 0.40066 | 0.0 | 0.74 Comm | 0.093159 | 0.093159 | 0.093159 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35964 | 0.35964 | 0.35964 | 0.0 | 0.66 Other | | 0.01979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616012 ave 616012 max 616012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616012 Ave neighs/atom = 154.003 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.440884695657, Press = -0.159758813260931 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14626.767 -14626.767 -14760.502 -14760.502 258.71931 258.71931 77858.387 77858.387 -364.38796 -364.38796 31000 -14629.718 -14629.718 -14761.277 -14761.277 254.50941 254.50941 77804.719 77804.719 -198.6823 -198.6823 Loop time of 56.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.770 hours/ns, 17.615 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.708 | 55.708 | 55.708 | 0.0 | 98.13 Neigh | 0.43829 | 0.43829 | 0.43829 | 0.0 | 0.77 Comm | 0.13361 | 0.13361 | 0.13361 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43046 | 0.43046 | 0.43046 | 0.0 | 0.76 Other | | 0.06099 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616370 ave 616370 max 616370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616370 Ave neighs/atom = 154.093 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.411244638663, Press = -0.608548789165143 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14629.718 -14629.718 -14761.277 -14761.277 254.50941 254.50941 77804.719 77804.719 -198.6823 -198.6823 32000 -14628.712 -14628.712 -14762.379 -14762.379 258.58831 258.58831 77866.326 77866.326 -545.9595 -545.9595 Loop time of 55.1759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.124 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.232 | 54.232 | 54.232 | 0.0 | 98.29 Neigh | 0.43174 | 0.43174 | 0.43174 | 0.0 | 0.78 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.28 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 0.58 Other | | 0.03974 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617776 ave 617776 max 617776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617776 Ave neighs/atom = 154.444 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.380101129548, Press = 0.416547650109928 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14628.712 -14628.712 -14762.379 -14762.379 258.58831 258.58831 77866.326 77866.326 -545.9595 -545.9595 33000 -14629.364 -14629.364 -14761.485 -14761.485 255.59727 255.59727 77764.586 77764.586 -54.437052 -54.437052 Loop time of 58.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.142 hours/ns, 17.208 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.007 | 57.007 | 57.007 | 0.0 | 98.10 Neigh | 0.41349 | 0.41349 | 0.41349 | 0.0 | 0.71 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47909 | 0.47909 | 0.47909 | 0.0 | 0.82 Other | | 0.0798 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616696 ave 616696 max 616696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616696 Ave neighs/atom = 154.174 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.410669414315, Press = 0.130897754450677 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14629.364 -14629.364 -14761.485 -14761.485 255.59727 255.59727 77764.586 77764.586 -54.437052 -54.437052 34000 -14633.241 -14633.241 -14763.716 -14763.716 252.41298 252.41298 77643.952 77643.952 421.45046 421.45046 Loop time of 57.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.991 hours/ns, 17.371 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.738 | 56.738 | 56.738 | 0.0 | 98.56 Neigh | 0.2898 | 0.2898 | 0.2898 | 0.0 | 0.50 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40795 | 0.40795 | 0.40795 | 0.0 | 0.71 Other | | 0.01972 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616706 ave 616706 max 616706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616706 Ave neighs/atom = 154.177 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.41792414818, Press = 1.14725520887006 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14633.241 -14633.241 -14763.716 -14763.716 252.41298 252.41298 77643.952 77643.952 421.45046 421.45046 35000 -14633.847 -14633.847 -14762.839 -14762.839 249.54406 249.54406 77735.13 77735.13 -33.694634 -33.694634 Loop time of 58.4857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.246 hours/ns, 17.098 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.45 | 57.45 | 57.45 | 0.0 | 98.23 Neigh | 0.41464 | 0.41464 | 0.41464 | 0.0 | 0.71 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45865 | 0.45865 | 0.45865 | 0.0 | 0.78 Other | | 0.03974 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617114 ave 617114 max 617114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617114 Ave neighs/atom = 154.279 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.432046848009, Press = 0.525947990838531 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14633.847 -14633.847 -14762.839 -14762.839 249.54406 249.54406 77735.13 77735.13 -33.694634 -33.694634 36000 -14634.413 -14634.413 -14765.97 -14765.97 254.50478 254.50478 77608.853 77608.853 317.17664 317.17664 Loop time of 58.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.120 hours/ns, 17.232 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.017 | 57.017 | 57.017 | 0.0 | 98.25 Neigh | 0.35285 | 0.35285 | 0.35285 | 0.0 | 0.61 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48893 | 0.48893 | 0.48893 | 0.0 | 0.84 Other | | 0.03993 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617982 ave 617982 max 617982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617982 Ave neighs/atom = 154.495 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.369349322991, Press = 0.896981578455615 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14634.413 -14634.413 -14765.97 -14765.97 254.50478 254.50478 77608.853 77608.853 317.17664 317.17664 37000 -14631.094 -14631.094 -14761.259 -14761.259 251.8147 251.8147 77621.214 77621.214 732.7529 732.7529 Loop time of 54.9536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.028 | 54.028 | 54.028 | 0.0 | 98.32 Neigh | 0.4054 | 0.4054 | 0.4054 | 0.0 | 0.74 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32781 | 0.32781 | 0.32781 | 0.0 | 0.60 Other | | 0.05958 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618238 ave 618238 max 618238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618238 Ave neighs/atom = 154.56 Neighbor list builds = 9 Dangerous builds = 0 77751.7249087262 LAMMPS calculation completed