LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.77504 5.77504 5.77504 Created orthogonal box = (0 0 0) to (57.7504 57.7504 57.7504) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000603914 secs Initial system volume: 192604.238745885 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -35620.802 -35620.802 -35944.584 -35944.584 313.15 313.15 192604.24 192604.24 1795.5912 1795.5912 1000 -35250.872 -35250.872 -35575.148 -35575.148 313.62804 313.62804 194832.97 194832.97 870.92843 870.92843 Loop time of 1805.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 501.605 hours/ns, 0.554 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1805.4 | 1805.4 | 1805.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046785 | 0.046785 | 0.046785 | 0.0 | 0.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34111 | 0.34111 | 0.34111 | 0.0 | 0.02 Other | | 0.03101 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -35250.872 -35250.872 -35575.148 -35575.148 313.62804 313.62804 194832.97 194832.97 870.92843 870.92843 2000 -35277.697 -35277.697 -35620.762 -35620.762 331.80024 331.80024 194798.64 194798.64 96.89036 96.89036 Loop time of 1786.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.305 hours/ns, 0.560 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 | 1786.2 | 1786.2 | 1786.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087017 | 0.087017 | 0.087017 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39945 | 0.39945 | 0.39945 | 0.0 | 0.02 Other | | 0.05104 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374602 ave 374602 max 374602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374602 Ave neighs/atom = 46.8252 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -35415.228 -35415.228 -35671.753 -35671.753 248.10142 248.10142 194231.71 194231.71 261.89075 261.89075 3000 -35401.828 -35401.828 -35658.928 -35658.928 248.65742 248.65742 194801.83 194801.83 -1161.6044 -1161.6044 Loop time of 1794.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 498.513 hours/ns, 0.557 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1794.2 | 1794.2 | 1794.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046593 | 0.046593 | 0.046593 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33003 | 0.33003 | 0.33003 | 0.0 | 0.02 Other | | 0.0309 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372266 ave 372266 max 372266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372266 Ave neighs/atom = 46.5333 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -35401.828 -35401.828 -35658.928 -35658.928 248.65742 248.65742 194801.83 194801.83 -1161.6044 -1161.6044 4000 -35410.537 -35410.537 -35663.466 -35663.466 244.62406 244.62406 194348.22 194348.22 122.99173 122.99173 Loop time of 1785.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.099 hours/ns, 0.560 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1785.5 | 1785.5 | 1785.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046207 | 0.046207 | 0.046207 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35046 | 0.35046 | 0.35046 | 0.0 | 0.02 Other | | 0.03104 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372522 ave 372522 max 372522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372522 Ave neighs/atom = 46.5652 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -35410.537 -35410.537 -35663.466 -35663.466 244.62406 244.62406 194348.22 194348.22 122.99173 122.99173 5000 -35400.222 -35400.222 -35674.525 -35674.525 265.29585 265.29585 194520.36 194520.36 -488.74554 -488.74554 Loop time of 1804.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 501.244 hours/ns, 0.554 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1803.9 | 1803.9 | 1803.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13656 | 0.13656 | 0.13656 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 0.02 Other | | 0.05098 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372486 ave 372486 max 372486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372486 Ave neighs/atom = 46.5607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203591417589, Press = -239.466133914969 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -35400.222 -35400.222 -35674.525 -35674.525 265.29585 265.29585 194520.36 194520.36 -488.74554 -488.74554 6000 -35409.743 -35409.743 -35663.338 -35663.338 245.26731 245.26731 194365.78 194365.78 23.637938 23.637938 Loop time of 1804.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 501.287 hours/ns, 0.554 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 | 1804.1 | 1804.1 | 1804.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069256 | 0.069256 | 0.069256 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47708 | 0.47708 | 0.47708 | 0.0 | 0.03 Other | | 0.03093 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 371728 ave 371728 max 371728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371728 Ave neighs/atom = 46.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.257158310404, Press = 16.1794775588361 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35409.743 -35409.743 -35663.338 -35663.338 245.26731 245.26731 194365.78 194365.78 23.637938 23.637938 7000 -35402.942 -35402.942 -35668.349 -35668.349 256.69203 256.69203 194446.04 194446.04 -276.3158 -276.3158 Loop time of 1795.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 498.689 hours/ns, 0.557 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1794.8 | 1794.8 | 1794.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066425 | 0.066425 | 0.066425 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39829 | 0.39829 | 0.39829 | 0.0 | 0.02 Other | | 0.03134 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372620 ave 372620 max 372620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372620 Ave neighs/atom = 46.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252890397332, Press = -6.1904763112722 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35402.942 -35402.942 -35668.349 -35668.349 256.69203 256.69203 194446.04 194446.04 -276.3158 -276.3158 8000 -35410.307 -35410.307 -35668.896 -35668.896 250.0972 250.0972 194386.28 194386.28 -142.15647 -142.15647 Loop time of 1773.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 492.725 hours/ns, 0.564 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1773.3 | 1773.3 | 1773.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046236 | 0.046236 | 0.046236 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39775 | 0.39775 | 0.39775 | 0.0 | 0.02 Other | | 0.05112 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372236 ave 372236 max 372236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372236 Ave neighs/atom = 46.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125906315126, Press = -2.70564123172242 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35410.307 -35410.307 -35668.896 -35668.896 250.0972 250.0972 194386.28 194386.28 -142.15647 -142.15647 9000 -35402.21 -35402.21 -35666.863 -35666.863 255.9624 255.9624 194185.03 194185.03 597.97018 597.97018 Loop time of 1809.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 502.681 hours/ns, 0.553 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1809 | 1809 | 1809 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066016 | 0.066016 | 0.066016 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.51631 | 0.51631 | 0.51631 | 0.0 | 0.03 Other | | 0.031 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372456 ave 372456 max 372456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372456 Ave neighs/atom = 46.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216888492968, Press = -0.284370940788497 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35402.21 -35402.21 -35666.863 -35666.863 255.9624 255.9624 194185.03 194185.03 597.97018 597.97018 10000 -35406.93 -35406.93 -35670.009 -35670.009 254.44065 254.44065 194469.96 194469.96 -391.53783 -391.53783 Loop time of 1788.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.814 hours/ns, 0.559 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1788 | 1788 | 1788 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095688 | 0.095688 | 0.095688 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.36801 | 0.36801 | 0.36801 | 0.0 | 0.02 Other | | 0.05112 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372248 ave 372248 max 372248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372248 Ave neighs/atom = 46.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121810005154, Press = -5.71587450007236 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35406.93 -35406.93 -35670.009 -35670.009 254.44065 254.44065 194469.96 194469.96 -391.53783 -391.53783 11000 -35410.207 -35410.207 -35669.948 -35669.948 251.21176 251.21176 194209.37 194209.37 409.09796 409.09796 Loop time of 1794.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 498.500 hours/ns, 0.557 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1794.1 | 1794.1 | 1794.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067672 | 0.067672 | 0.067672 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40869 | 0.40869 | 0.40869 | 0.0 | 0.02 Other | | 0.03141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372072 ave 372072 max 372072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372072 Ave neighs/atom = 46.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217013288087, Press = -0.35960642293718 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35410.207 -35410.207 -35669.948 -35669.948 251.21176 251.21176 194209.37 194209.37 409.09796 409.09796 12000 -35398.683 -35398.683 -35661.112 -35661.112 253.81123 253.81123 194513.19 194513.19 -319.87007 -319.87007 Loop time of 1792.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 497.929 hours/ns, 0.558 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1792.1 | 1792.1 | 1792.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046556 | 0.046556 | 0.046556 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35832 | 0.35832 | 0.35832 | 0.0 | 0.02 Other | | 0.05116 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372194 ave 372194 max 372194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372194 Ave neighs/atom = 46.5243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222383851798, Press = -2.88109619709449 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35398.683 -35398.683 -35661.112 -35661.112 253.81123 253.81123 194513.19 194513.19 -319.87007 -319.87007 13000 -35405.997 -35405.997 -35667.42 -35667.42 252.83881 252.83881 194347.65 194347.65 59.650999 59.650999 Loop time of 1788.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.943 hours/ns, 0.559 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 | 1788.5 | 1788.5 | 1788.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08649 | 0.08649 | 0.08649 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40703 | 0.40703 | 0.40703 | 0.0 | 0.02 Other | | 0.03099 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372374 ave 372374 max 372374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372374 Ave neighs/atom = 46.5468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265450277356, Press = 0.265070437404968 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35405.997 -35405.997 -35667.42 -35667.42 252.83881 252.83881 194347.65 194347.65 59.650999 59.650999 14000 -35406.602 -35406.602 -35670.843 -35670.843 255.56332 255.56332 194260.73 194260.73 244.72822 244.72822 Loop time of 1783.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 495.426 hours/ns, 0.561 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1783 | 1783 | 1783 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046322 | 0.046322 | 0.046322 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40712 | 0.40712 | 0.40712 | 0.0 | 0.02 Other | | 0.06109 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372288 ave 372288 max 372288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372288 Ave neighs/atom = 46.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269270917325, Press = -2.00832062067204 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35406.602 -35406.602 -35670.843 -35670.843 255.56332 255.56332 194260.73 194260.73 244.72822 244.72822 15000 -35412.983 -35412.983 -35672.808 -35672.808 251.2934 251.2934 194414.93 194414.93 -259.15643 -259.15643 Loop time of 1782.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 495.015 hours/ns, 0.561 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1781.6 | 1781.6 | 1781.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37833 | 0.37833 | 0.37833 | 0.0 | 0.02 Other | | 0.03098 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372340 ave 372340 max 372340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372340 Ave neighs/atom = 46.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198147523043, Press = -0.42694146625636 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35412.983 -35412.983 -35672.808 -35672.808 251.2934 251.2934 194414.93 194414.93 -259.15643 -259.15643 16000 -35403.666 -35403.666 -35670.095 -35670.095 257.68005 257.68005 194277.5 194277.5 232.33626 232.33626 Loop time of 1787.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.448 hours/ns, 0.560 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1786.7 | 1786.7 | 1786.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066329 | 0.066329 | 0.066329 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37647 | 0.37647 | 0.37647 | 0.0 | 0.02 Other | | 0.03105 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372032 ave 372032 max 372032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372032 Ave neighs/atom = 46.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.195356076079, Press = -0.949564005796059 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -35403.666 -35403.666 -35670.095 -35670.095 257.68005 257.68005 194277.5 194277.5 232.33626 232.33626 17000 -35407.77 -35407.77 -35670.431 -35670.431 254.03564 254.03564 194472.38 194472.38 -308.46207 -308.46207 Loop time of 1792.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 497.894 hours/ns, 0.558 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1791.9 | 1791.9 | 1791.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066407 | 0.066407 | 0.066407 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43725 | 0.43725 | 0.43725 | 0.0 | 0.02 Other | | 0.05101 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372436 ave 372436 max 372436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372436 Ave neighs/atom = 46.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.243165926914, Press = -0.588437276256957 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -35407.77 -35407.77 -35670.431 -35670.431 254.03564 254.03564 194472.38 194472.38 -308.46207 -308.46207 18000 -35403.068 -35403.068 -35663.959 -35663.959 252.32443 252.32443 194183.72 194183.72 649.8178 649.8178 Loop time of 1799.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 499.760 hours/ns, 0.556 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1798.6 | 1798.6 | 1798.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046109 | 0.046109 | 0.046109 | 0.0 | 0.00 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.4328 | 0.4328 | 0.4328 | 0.0 | 0.02 Other | | 0.0308 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372162 ave 372162 max 372162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372162 Ave neighs/atom = 46.5202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278855495867, Press = -0.777687531747284 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -35403.068 -35403.068 -35663.959 -35663.959 252.32443 252.32443 194183.72 194183.72 649.8178 649.8178 19000 -35406.26 -35406.26 -35666.306 -35666.306 251.50682 251.50682 194551.16 194551.16 -537.89252 -537.89252 Loop time of 1790.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 497.415 hours/ns, 0.558 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1790.2 | 1790.2 | 1790.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046618 | 0.046618 | 0.046618 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40683 | 0.40683 | 0.40683 | 0.0 | 0.02 Other | | 0.03128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372928 ave 372928 max 372928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372928 Ave neighs/atom = 46.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270624859195, Press = -1.66296315380506 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -35406.26 -35406.26 -35666.306 -35666.306 251.50682 251.50682 194551.16 194551.16 -537.89252 -537.89252 20000 -35406.241 -35406.241 -35668.111 -35668.111 253.27172 253.27172 194388.54 194388.54 -51.350106 -51.350106 Loop time of 1788.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 496.697 hours/ns, 0.559 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 | 1787.6 | 1787.6 | 1787.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066761 | 0.066761 | 0.066761 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.02 Other | | 0.03116 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372088 ave 372088 max 372088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372088 Ave neighs/atom = 46.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235744206606, Press = 0.597795986333305 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -35406.241 -35406.241 -35668.111 -35668.111 253.27172 253.27172 194388.54 194388.54 -51.350106 -51.350106 21000 -35406.901 -35406.901 -35669.43 -35669.43 253.90828 253.90828 194238.9 194238.9 359.16403 359.16403 Loop time of 1781.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 494.754 hours/ns, 0.561 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1780.6 | 1780.6 | 1780.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046585 | 0.046585 | 0.046585 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41794 | 0.41794 | 0.41794 | 0.0 | 0.02 Other | | 0.03118 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372382 ave 372382 max 372382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372382 Ave neighs/atom = 46.5478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22415030377, Press = -0.993840089277322 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -35406.901 -35406.901 -35669.43 -35669.43 253.90828 253.90828 194238.9 194238.9 359.16403 359.16403 22000 -35400.639 -35400.639 -35665.301 -35665.301 255.97138 255.97138 194449.73 194449.73 -176.00729 -176.00729 Loop time of 1794.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 498.554 hours/ns, 0.557 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1794.3 | 1794.3 | 1794.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046603 | 0.046603 | 0.046603 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35564 | 0.35564 | 0.35564 | 0.0 | 0.02 Other | | 0.05121 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372386 ave 372386 max 372386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372386 Ave neighs/atom = 46.5483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.229589098268, Press = -0.802238000513154 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -35400.639 -35400.639 -35665.301 -35665.301 255.97138 255.97138 194449.73 194449.73 -176.00729 -176.00729 23000 -35406.936 -35406.936 -35665.529 -35665.529 250.10123 250.10123 194363.94 194363.94 9.0514306 9.0514306 Loop time of 1775.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 493.308 hours/ns, 0.563 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1775.4 | 1775.4 | 1775.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066539 | 0.066539 | 0.066539 | 0.0 | 0.00 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.35782 | 0.35782 | 0.35782 | 0.0 | 0.02 Other | | 0.05116 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372406 ave 372406 max 372406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372406 Ave neighs/atom = 46.5508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245796776571, Press = -0.297449433725728 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -35406.936 -35406.936 -35665.529 -35665.529 250.10123 250.10123 194363.94 194363.94 9.0514306 9.0514306 24000 -35403.437 -35403.437 -35666.922 -35666.922 254.83203 254.83203 194409.54 194409.54 -98.57039 -98.57039 Loop time of 1752.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 486.757 hours/ns, 0.571 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 | 1751.8 | 1751.8 | 1751.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066406 | 0.066406 | 0.066406 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39913 | 0.39913 | 0.39913 | 0.0 | 0.02 Other | | 0.03133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372414 ave 372414 max 372414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372414 Ave neighs/atom = 46.5517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299477430781, Press = -0.490786212028327 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -35403.437 -35403.437 -35666.922 -35666.922 254.83203 254.83203 194409.54 194409.54 -98.57039 -98.57039 25000 -35408.837 -35408.837 -35669.978 -35669.978 252.5655 252.5655 194402.58 194402.58 -157.87779 -157.87779 Loop time of 1473.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 409.310 hours/ns, 0.679 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.1 | 1473.1 | 1473.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04811 | 0.04811 | 0.04811 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29598 | 0.29598 | 0.29598 | 0.0 | 0.02 Other | | 0.03081 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372540 ave 372540 max 372540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372540 Ave neighs/atom = 46.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260990966719, Press = -0.501802730046043 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -35408.837 -35408.837 -35669.978 -35669.978 252.5655 252.5655 194402.58 194402.58 -157.87779 -157.87779 26000 -35403.12 -35403.12 -35664.344 -35664.344 252.64646 252.64646 194515.89 194515.89 -371.20649 -371.20649 Loop time of 1371.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.063 ns/day, 381.068 hours/ns, 0.729 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 | 1371.5 | 1371.5 | 1371.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2974 | 0.2974 | 0.2974 | 0.0 | 0.02 Other | | 0.03105 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 372394 ave 372394 max 372394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372394 Ave neighs/atom = 46.5493 Neighbor list builds = 0 Dangerous builds = 0 194370.851738461 LAMMPS calculation completed 327988 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -35278.046 -35278.046 -35595.992 -35595.992 307.50547 307.50547 194945.08 194945.08 78.016704 78.016704 27000 -35274.089 -35274.089 -35598.207 -35598.207 313.47477 313.47477 194861.12 194861.12 251.92154 251.92154 Loop time of 1294.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.067 ns/day, 359.545 hours/ns, 0.773 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 | 1294 | 1294 | 1294 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046121 | 0.046121 | 0.046121 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2902 | 0.2902 | 0.2902 | 0.0 | 0.02 Other | | 0.02997 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374380 ave 374380 max 374380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374380 Ave neighs/atom = 46.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057566819808, Press = -0.557602177560869 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -35274.089 -35274.089 -35598.207 -35598.207 313.47477 313.47477 194861.12 194861.12 251.92154 251.92154 28000 -35271.585 -35271.585 -35595.926 -35595.926 313.69087 313.69087 194876.37 194876.37 349.18912 349.18912 Loop time of 1271.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 353.305 hours/ns, 0.786 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 | 1271.5 | 1271.5 | 1271.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2859 | 0.2859 | 0.2859 | 0.0 | 0.02 Other | | 0.02963 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374460 ave 374460 max 374460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374460 Ave neighs/atom = 46.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060801775612, Press = -0.775947695152261 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -35271.585 -35271.585 -35595.926 -35595.926 313.69087 313.69087 194876.37 194876.37 349.18912 349.18912 29000 -35267.332 -35267.332 -35594.451 -35594.451 316.37684 316.37684 194869.06 194869.06 433.52668 433.52668 Loop time of 1267.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 352.065 hours/ns, 0.789 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 | 1267.1 | 1267.1 | 1267.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28596 | 0.28596 | 0.28596 | 0.0 | 0.02 Other | | 0.0296 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374260 ave 374260 max 374260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374260 Ave neighs/atom = 46.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060575542668, Press = -0.916021652769164 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -35267.332 -35267.332 -35594.451 -35594.451 316.37684 316.37684 194869.06 194869.06 433.52668 433.52668 30000 -35272.445 -35272.445 -35597.875 -35597.875 314.74312 314.74312 194907.24 194907.24 202.43951 202.43951 Loop time of 1266.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 351.849 hours/ns, 0.789 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 | 1266.3 | 1266.3 | 1266.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045716 | 0.045716 | 0.045716 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2885 | 0.2885 | 0.2885 | 0.0 | 0.02 Other | | 0.02982 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374630 ave 374630 max 374630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374630 Ave neighs/atom = 46.8287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128283507492, Press = -1.75173853279339 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -35272.445 -35272.445 -35597.875 -35597.875 314.74312 314.74312 194907.24 194907.24 202.43951 202.43951 31000 -35273.125 -35273.125 -35594.605 -35594.605 310.92412 310.92412 195019.46 195019.46 -99.127097 -99.127097 Loop time of 1264.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 351.230 hours/ns, 0.791 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 | 1264.1 | 1264.1 | 1264.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045341 | 0.045341 | 0.045341 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28768 | 0.28768 | 0.28768 | 0.0 | 0.02 Other | | 0.0296 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374426 ave 374426 max 374426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374426 Ave neighs/atom = 46.8032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.13139252239, Press = -1.01071833401777 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -35273.125 -35273.125 -35594.605 -35594.605 310.92412 310.92412 195019.46 195019.46 -99.127097 -99.127097 32000 -35270.825 -35270.825 -35595.945 -35595.945 314.44384 314.44384 195057.66 195057.66 -226.71542 -226.71542 Loop time of 1263.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 350.835 hours/ns, 0.792 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 | 1262.6 | 1262.6 | 1262.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045546 | 0.045546 | 0.045546 | 0.0 | 0.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.28792 | 0.28792 | 0.28792 | 0.0 | 0.02 Other | | 0.02985 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374420 ave 374420 max 374420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374420 Ave neighs/atom = 46.8025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114821694663, Press = -0.518072719743274 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -35270.825 -35270.825 -35595.945 -35595.945 314.44384 314.44384 195057.66 195057.66 -226.71542 -226.71542 33000 -35278.167 -35278.167 -35598.192 -35598.192 309.51682 309.51682 195039.86 195039.86 -246.92077 -246.92077 Loop time of 1266.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 351.825 hours/ns, 0.790 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 | 1266.2 | 1266.2 | 1266.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045161 | 0.045161 | 0.045161 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28898 | 0.28898 | 0.28898 | 0.0 | 0.02 Other | | 0.02968 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374284 ave 374284 max 374284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374284 Ave neighs/atom = 46.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.090806979903, Press = -0.528236298815762 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -35278.167 -35278.167 -35598.192 -35598.192 309.51682 309.51682 195039.86 195039.86 -246.92077 -246.92077 34000 -35263.721 -35263.721 -35592.396 -35592.396 317.88215 317.88215 195138.21 195138.21 -388.40632 -388.40632 Loop time of 1270.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.068 ns/day, 352.948 hours/ns, 0.787 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 | 1270.3 | 1270.3 | 1270.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2877 | 0.2877 | 0.2877 | 0.0 | 0.02 Other | | 0.0298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374124 ave 374124 max 374124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374124 Ave neighs/atom = 46.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112969853583, Press = -0.491866874244216 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -35263.721 -35263.721 -35592.396 -35592.396 317.88215 317.88215 195138.21 195138.21 -388.40632 -388.40632 35000 -35269.697 -35269.697 -35595.897 -35595.897 315.4888 315.4888 195138.66 195138.66 -416.0127 -416.0127 Loop time of 1304.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.066 ns/day, 362.289 hours/ns, 0.767 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 | 1303.9 | 1303.9 | 1303.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2922 | 0.2922 | 0.2922 | 0.0 | 0.02 Other | | 0.03034 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374170 ave 374170 max 374170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374170 Ave neighs/atom = 46.7713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116994974429, Press = -0.442403310618541 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -35269.697 -35269.697 -35595.897 -35595.897 315.4888 315.4888 195138.66 195138.66 -416.0127 -416.0127 36000 -35275.53 -35275.53 -35597.918 -35597.918 311.80166 311.80166 195033.88 195033.88 -199.67947 -199.67947 Loop time of 1358.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 377.422 hours/ns, 0.736 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1358.3 | 1358.3 | 1358.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046897 | 0.046897 | 0.046897 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29548 | 0.29548 | 0.29548 | 0.0 | 0.02 Other | | 0.03028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374086 ave 374086 max 374086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374086 Ave neighs/atom = 46.7608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091341634332, Press = -0.435291178476904 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -35275.53 -35275.53 -35597.918 -35597.918 311.80166 311.80166 195033.88 195033.88 -199.67947 -199.67947 37000 -35267.547 -35267.547 -35591.236 -35591.236 313.06082 313.06082 195051.92 195051.92 -58.889057 -58.889057 Loop time of 1792.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 497.816 hours/ns, 0.558 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1791.7 | 1791.7 | 1791.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068049 | 0.068049 | 0.068049 | 0.0 | 0.00 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36945 | 0.36945 | 0.36945 | 0.0 | 0.02 Other | | 0.03132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 374040 ave 374040 max 374040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374040 Ave neighs/atom = 46.755 Neighbor list builds = 0 Dangerous builds = 0 194989.142724255 LAMMPS calculation completed