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 = 4.032 4.032 4.032 Created orthogonal box = (0 0 0) to (40.32 40.32 40.32) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000338078 secs Initial system volume: 65548.3195703234 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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 -13280.906 -13280.906 -13442.777 -13442.777 313.15 313.15 65548.32 65548.32 2637.7183 2637.7183 1000 -13100.705 -13100.705 -13267.069 -13267.069 321.84139 321.84139 66920.644 66920.644 -357.22958 -357.22958 Loop time of 30.6478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.513 hours/ns, 32.629 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.087 | 30.087 | 30.087 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092868 | 0.092868 | 0.092868 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3864 | 0.3864 | 0.3864 | 0.0 | 1.26 Other | | 0.0816 | | | 0.27 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 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 -13100.705 -13100.705 -13267.069 -13267.069 321.84139 321.84139 66920.644 66920.644 -357.22958 -357.22958 2000 -13117.511 -13117.511 -13276.926 -13276.926 308.40068 308.40068 66835.644 66835.644 -278.56148 -278.56148 Loop time of 31.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.857 hours/ns, 31.361 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.423 | 31.423 | 31.423 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093744 | 0.093744 | 0.093744 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30734 | 0.30734 | 0.30734 | 0.0 | 0.96 Other | | 0.06179 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705942 ave 705942 max 705942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705942 Ave neighs/atom = 176.486 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) = 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 -13117.511 -13117.511 -13276.926 -13276.926 308.40068 308.40068 66835.644 66835.644 -278.56148 -278.56148 3000 -13107.779 -13107.779 -13271.845 -13271.845 317.39724 317.39724 66861.977 66861.977 -107.44749 -107.44749 Loop time of 31.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.409 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.448 | 31.448 | 31.448 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073585 | 0.073585 | 0.073585 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 0.93 Other | | 0.02155 | | | 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: 706934 ave 706934 max 706934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706934 Ave neighs/atom = 176.733 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) = 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 -13107.779 -13107.779 -13271.845 -13271.845 317.39724 317.39724 66861.977 66861.977 -107.44749 -107.44749 4000 -13116.768 -13116.768 -13276.75 -13276.75 309.49463 309.49463 66798.535 66798.535 219.30893 219.30893 Loop time of 31.7078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.538 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.327 | 31.327 | 31.327 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24611 | 0.24611 | 0.24611 | 0.0 | 0.78 Other | | 0.02112 | | | 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: 706548 ave 706548 max 706548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706548 Ave neighs/atom = 176.637 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) = 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 -13116.768 -13116.768 -13276.75 -13276.75 309.49463 309.49463 66798.535 66798.535 219.30893 219.30893 5000 -13109.526 -13109.526 -13271.624 -13271.624 313.5909 313.5909 66832.545 66832.545 226.89015 226.89015 Loop time of 31.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.655 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.048 | 31.048 | 31.048 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40742 | 0.40742 | 0.40742 | 0.0 | 1.29 Other | | 0.02146 | | | 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: 707262 ave 707262 max 707262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707262 Ave neighs/atom = 176.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.296837991962, Press = -147.364376162297 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 -13109.526 -13109.526 -13271.624 -13271.624 313.5909 313.5909 66832.545 66832.545 226.89015 226.89015 6000 -13113.179 -13113.179 -13275.224 -13275.224 313.48757 313.48757 66844.863 66844.863 -211.45852 -211.45852 Loop time of 31.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.461 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.139 | 31.139 | 31.139 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49191 | 0.49191 | 0.49191 | 0.0 | 1.55 Other | | 0.0414 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707086 ave 707086 max 707086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707086 Ave neighs/atom = 176.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981434721566, Press = -15.8494868133078 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 -13113.179 -13113.179 -13275.224 -13275.224 313.48757 313.48757 66844.863 66844.863 -211.45852 -211.45852 7000 -13110.242 -13110.242 -13272.622 -13272.622 314.13505 314.13505 66939.514 66939.514 -1059.6693 -1059.6693 Loop time of 30.6328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.645 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.086 | 30.086 | 30.086 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35194 | 0.35194 | 0.35194 | 0.0 | 1.15 Other | | 0.02146 | | | 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: 706826 ave 706826 max 706826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706826 Ave neighs/atom = 176.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263063583427, Press = 1.16658626775262 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 -13110.242 -13110.242 -13272.622 -13272.622 314.13505 314.13505 66939.514 66939.514 -1059.6693 -1059.6693 8000 -13112.092 -13112.092 -13276.822 -13276.822 318.68257 318.68257 66763.644 66763.644 686.03479 686.03479 Loop time of 31.4341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.732 hours/ns, 31.813 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.039 | 31.039 | 31.039 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092819 | 0.092819 | 0.092819 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28065 | 0.28065 | 0.28065 | 0.0 | 0.89 Other | | 0.02115 | | | 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: 705956 ave 705956 max 705956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705956 Ave neighs/atom = 176.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.095963417815, Press = 9.50952061240866 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 -13112.092 -13112.092 -13276.822 -13276.822 318.68257 318.68257 66763.644 66763.644 686.03479 686.03479 9000 -13117.657 -13117.657 -13278.478 -13278.478 311.12018 311.12018 66725.973 66725.973 925.77084 925.77084 Loop time of 29.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.23 | 29.23 | 29.23 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073202 | 0.073202 | 0.073202 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.98 Other | | 0.06144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707354 ave 707354 max 707354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707354 Ave neighs/atom = 176.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961911369002, Press = -11.0720060976658 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 -13117.657 -13117.657 -13278.478 -13278.478 311.12018 311.12018 66725.973 66725.973 925.77084 925.77084 10000 -13112.34 -13112.34 -13273.071 -13273.071 310.94422 310.94422 66877.342 66877.342 -399.04109 -399.04109 Loop time of 29.5456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.207 hours/ns, 33.846 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 | 29.162 | 29.162 | 29.162 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24959 | 0.24959 | 0.24959 | 0.0 | 0.84 Other | | 0.02131 | | | 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: 707730 ave 707730 max 707730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707730 Ave neighs/atom = 176.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.493804351015, Press = -2.98734922148878 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 -13112.34 -13112.34 -13273.071 -13273.071 310.94422 310.94422 66877.342 66877.342 -399.04109 -399.04109 11000 -13116.179 -13116.179 -13274.525 -13274.525 306.33188 306.33188 66836.141 66836.141 -113.50936 -113.50936 Loop time of 31.7552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.311 | 31.311 | 31.311 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093321 | 0.093321 | 0.093321 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33003 | 0.33003 | 0.33003 | 0.0 | 1.04 Other | | 0.02123 | | | 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: 706530 ave 706530 max 706530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706530 Ave neighs/atom = 176.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.408482790968, Press = -1.2032517967392 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 -13116.179 -13116.179 -13274.525 -13274.525 306.33188 306.33188 66836.141 66836.141 -113.50936 -113.50936 12000 -13108.813 -13108.813 -13273.71 -13273.71 319.0035 319.0035 66834.351 66834.351 106.3976 106.3976 Loop time of 34.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.607 hours/ns, 28.914 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.047 | 34.047 | 34.047 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073601 | 0.073601 | 0.073601 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3687 | 0.3687 | 0.3687 | 0.0 | 1.07 1.12 Other | | 0.06186 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705856 ave 705856 max 705856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705856 Ave neighs/atom = 176.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.649546415477, Press = -1.77557661309216 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 -13093.041 -13093.041 -13264.582 -13264.582 331.8573 331.8573 66880.234 66880.234 291.52737 291.52737 13000 -13086.687 -13086.687 -13259.019 -13259.019 333.38877 333.38877 67067.086 67067.086 -1364.2016 -1364.2016 Loop time of 31.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.407 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.272 | 31.272 | 31.272 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3919 | 0.3919 | 0.3919 | 0.0 | 1.23 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706504 ave 706504 max 706504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706504 Ave neighs/atom = 176.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884850793083, Press = -1.83276930368988 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 -13086.687 -13086.687 -13259.019 -13259.019 333.38877 333.38877 67067.086 67067.086 -1364.2016 -1364.2016 14000 -13094.046 -13094.046 -13266.937 -13266.937 334.47068 334.47068 66805.233 66805.233 1067.8736 1067.8736 Loop time of 35.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.752 hours/ns, 28.484 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.309 | 34.309 | 34.309 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55895 | 0.55895 | 0.55895 | 0.0 | 1.59 Other | | 0.04187 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704980 ave 704980 max 704980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704980 Ave neighs/atom = 176.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941321488356, Press = 3.14028002356089 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 -13094.046 -13094.046 -13266.937 -13266.937 334.47068 334.47068 66805.233 66805.233 1067.8736 1067.8736 15000 -13088.931 -13088.931 -13262.825 -13262.825 336.40807 336.40807 66963.179 66963.179 -415.66831 -415.66831 Loop time of 41.8939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.272 | 41.272 | 41.272 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44696 | 0.44696 | 0.44696 | 0.0 | 1.07 Other | | 0.02186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707172 ave 707172 max 707172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707172 Ave neighs/atom = 176.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83560742849, Press = -4.00060676328992 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 -13088.931 -13088.931 -13262.825 -13262.825 336.40807 336.40807 66963.179 66963.179 -415.66831 -415.66831 16000 -13087.923 -13087.923 -13260.782 -13260.782 334.40777 334.40777 66920.244 66920.244 182.44127 182.44127 Loop time of 41.6208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.026 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.921 | 40.921 | 40.921 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52394 | 0.52394 | 0.52394 | 0.0 | 1.26 Other | | 0.02189 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705822 ave 705822 max 705822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705822 Ave neighs/atom = 176.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788292021496, Press = 2.5752795614312 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 -13087.923 -13087.923 -13260.782 -13260.782 334.40777 334.40777 66920.244 66920.244 182.44127 182.44127 17000 -13090.564 -13090.564 -13263.177 -13263.177 333.93019 333.93019 66882.245 66882.245 458.76155 458.76155 Loop time of 41.5754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.549 hours/ns, 24.053 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.927 | 40.927 | 40.927 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41205 | 0.41205 | 0.41205 | 0.0 | 0.99 Other | | 0.08206 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706188 ave 706188 max 706188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706188 Ave neighs/atom = 176.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971997584804, Press = -4.51419330827589 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 -13090.564 -13090.564 -13263.177 -13263.177 333.93019 333.93019 66882.245 66882.245 458.76155 458.76155 18000 -13089.578 -13089.578 -13260.173 -13260.173 330.02783 330.02783 66997.613 66997.613 -712.71464 -712.71464 Loop time of 40.0458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.124 hours/ns, 24.971 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 | 39.331 | 39.331 | 39.331 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09381 | 0.09381 | 0.09381 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.57856 | 0.57856 | 0.57856 | 0.0 | 1.44 Other | | 0.04195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706478 ave 706478 max 706478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706478 Ave neighs/atom = 176.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961289478281, Press = 1.12469124339959 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 -13089.578 -13089.578 -13260.173 -13260.173 330.02783 330.02783 66997.613 66997.613 -712.71464 -712.71464 19000 -13085.573 -13085.573 -13260.898 -13260.898 339.17714 339.17714 66845.152 66845.152 1130.3449 1130.3449 Loop time of 45.5815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.662 hours/ns, 21.939 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.8 | 44.8 | 44.8 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53461 | 0.53461 | 0.53461 | 0.0 | 1.17 Other | | 0.1125 | | | 0.25 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: 705608 ave 705608 max 705608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705608 Ave neighs/atom = 176.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091819180701, Press = -0.628975507237449 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 -13085.573 -13085.573 -13260.898 -13260.898 339.17714 339.17714 66845.152 66845.152 1130.3449 1130.3449 20000 -13090.756 -13090.756 -13265.067 -13265.067 337.21692 337.21692 66977.736 66977.736 -754.03143 -754.03143 Loop time of 45.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.529 | 44.529 | 44.529 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44218 | 0.44218 | 0.44218 | 0.0 | 0.98 Other | | 0.06243 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706824 ave 706824 max 706824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706824 Ave neighs/atom = 176.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107666997783, Press = -1.74877163119381 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 -13090.756 -13090.756 -13265.067 -13265.067 337.21692 337.21692 66977.736 66977.736 -754.03143 -754.03143 21000 -13091.104 -13091.104 -13261.832 -13261.832 330.28652 330.28652 66924.256 66924.256 51.87555 51.87555 Loop time of 45.6932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.693 hours/ns, 21.885 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.883 | 44.883 | 44.883 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.60045 | 0.60045 | 0.60045 | 0.0 | 1.31 Other | | 0.06236 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705564 ave 705564 max 705564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705564 Ave neighs/atom = 176.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216306846101, Press = 0.418430065486623 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 -13091.104 -13091.104 -13261.832 -13261.832 330.28652 330.28652 66924.256 66924.256 51.87555 51.87555 22000 -13088.521 -13088.521 -13260.587 -13260.587 332.87292 332.87292 66903.027 66903.027 413.50226 413.50226 Loop time of 42.9614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.934 hours/ns, 23.277 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.255 | 42.255 | 42.255 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16855 | 0.16855 | 0.16855 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4758 | 0.4758 | 0.4758 | 0.0 | 1.11 Other | | 0.06231 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706130 ave 706130 max 706130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706130 Ave neighs/atom = 176.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205273008703, Press = -1.43111253143857 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 -13088.521 -13088.521 -13260.587 -13260.587 332.87292 332.87292 66903.027 66903.027 413.50226 413.50226 23000 -13094.664 -13094.664 -13261.529 -13261.529 322.81142 322.81142 66975.231 66975.231 -553.06433 -553.06433 Loop time of 41.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.653 hours/ns, 23.838 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.371 | 41.371 | 41.371 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35747 | 0.35747 | 0.35747 | 0.0 | 0.85 Other | | 0.04121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706502 ave 706502 max 706502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706502 Ave neighs/atom = 176.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215083694774, Press = -0.420235605400307 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 -13094.664 -13094.664 -13261.529 -13261.529 322.81142 322.81142 66975.231 66975.231 -553.06433 -553.06433 24000 -13095.016 -13095.016 -13268.029 -13268.029 334.70557 334.70557 66743.135 66743.135 1713.6645 1713.6645 Loop time of 42.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.856 hours/ns, 23.429 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.891 | 41.891 | 41.891 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093804 | 0.093804 | 0.093804 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59481 | 0.59481 | 0.59481 | 0.0 | 1.39 Other | | 0.1027 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705632 ave 705632 max 705632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705632 Ave neighs/atom = 176.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169780944636, Press = -0.415064305082598 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 -13095.016 -13095.016 -13268.029 -13268.029 334.70557 334.70557 66743.135 66743.135 1713.6645 1713.6645 25000 -13090.183 -13090.183 -13263.285 -13263.285 334.8773 334.8773 67073.488 67073.488 -1715.6028 -1715.6028 Loop time of 39.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.955 hours/ns, 25.356 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.786 | 38.786 | 38.786 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43536 | 0.43536 | 0.43536 | 0.0 | 1.10 Other | | 0.08241 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707622 ave 707622 max 707622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707622 Ave neighs/atom = 176.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154400468568, Press = -1.95963833998153 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 -13090.183 -13090.183 -13263.285 -13263.285 334.8773 334.8773 67073.488 67073.488 -1715.6028 -1715.6028 26000 -13087.279 -13087.279 -13259.887 -13259.887 333.92125 333.92125 66853.843 66853.843 1045.4447 1045.4447 Loop time of 39.6989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.027 hours/ns, 25.190 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.045 | 39.045 | 39.045 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.49522 | 0.49522 | 0.49522 | 0.0 | 1.25 Other | | 0.02358 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704986 ave 704986 max 704986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704986 Ave neighs/atom = 176.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178396393446, Press = 1.28326326560697 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 -13087.279 -13087.279 -13259.887 -13259.887 333.92125 333.92125 66853.843 66853.843 1045.4447 1045.4447 27000 -13093.775 -13093.775 -13265.51 -13265.51 332.23343 332.23343 66947.047 66947.047 -484.19945 -484.19945 Loop time of 37.535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.426 hours/ns, 26.642 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.014 | 37.014 | 37.014 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29448 | 0.29448 | 0.29448 | 0.0 | 0.78 Other | | 0.1024 | | | 0.27 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: 706532 ave 706532 max 706532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706532 Ave neighs/atom = 176.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196372101129, Press = -1.42735695306897 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 -13093.775 -13093.775 -13265.51 -13265.51 332.23343 332.23343 66947.047 66947.047 -484.19945 -484.19945 28000 -13089.329 -13089.329 -13260.336 -13260.336 330.82304 330.82304 66917.517 66917.517 293.05639 293.05639 Loop time of 38.4236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.673 hours/ns, 26.026 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.722 | 37.722 | 37.722 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19501 | 0.19501 | 0.19501 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46441 | 0.46441 | 0.46441 | 0.0 | 1.21 Other | | 0.04231 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706102 ave 706102 max 706102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706102 Ave neighs/atom = 176.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177556959387, Press = 1.19868793943988 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 -13089.329 -13089.329 -13260.336 -13260.336 330.82304 330.82304 66917.517 66917.517 293.05639 293.05639 29000 -13091.323 -13091.323 -13261.918 -13261.918 330.02913 330.02913 66893.164 66893.164 428.66327 428.66327 Loop time of 37.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.377 hours/ns, 26.769 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.764 | 36.764 | 36.764 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 0.47 Output | 3.4094e-04.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37517 | 0.37517 | 0.37517 | 0.0 | 1.01 Other | | 0.02177 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706558 ave 706558 max 706558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706558 Ave neighs/atom = 176.639 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.858834862793, Press = -1.41096364592565 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 -13112.516 -13112.516 -13275.528 -13275.528 315.35848 315.35848 66774.268 66774.268 600.33625 600.33625 30000 -13111.269 -13111.269 -13274.594 -13274.594 315.96248 315.96248 66957.977 66957.977 -1432.4883 -1432.4883 Loop time of 35.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.285 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.817 | 34.817 | 34.817 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36922 | 0.36922 | 0.36922 | 0.0 | 1.04 Other | | 0.04208 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707272 ave 707272 max 707272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707272 Ave neighs/atom = 176.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9051566974, Press = -2.17516426654529 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 -13111.269 -13111.269 -13274.594 -13274.594 315.96248 315.96248 66957.977 66957.977 -1432.4883 -1432.4883 31000 -13107.13 -13107.13 -13271.346 -13271.346 317.68721 317.68721 66925.194 66925.194 -789.665 -789.665 Loop time of 34.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.514 hours/ns, 29.195 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.816 | 33.816 | 33.816 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2988 | 0.2988 | 0.2988 | 0.0 | 0.87 Other | | 0.02174 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705768 ave 705768 max 705768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705768 Ave neighs/atom = 176.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926246622124, Press = 1.24278015646231 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 -13107.13 -13107.13 -13271.346 -13271.346 317.68721 317.68721 66925.194 66925.194 -789.665 -789.665 32000 -13112.533 -13112.533 -13272.802 -13272.802 310.05254 310.05254 66763.282 66763.282 889.28411 889.28411 Loop time of 33.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.354 hours/ns, 29.697 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.212 | 33.212 | 33.212 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12564 | 0.12564 | 0.12564 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27361 | 0.27361 | 0.27361 | 0.0 | 0.81 Other | | 0.06201 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706310 ave 706310 max 706310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706310 Ave neighs/atom = 176.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996117039185, Press = 0.350156039951297 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 -13112.533 -13112.533 -13272.802 -13272.802 310.05254 310.05254 66763.282 66763.282 889.28411 889.28411 33000 -13110.137 -13110.137 -13276.741 -13276.741 322.30778 322.30778 66832.663 66832.663 -50.794567 -50.794567 Loop time of 32.8182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 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 | 32.354 | 32.354 | 32.354 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36677 | 0.36677 | 0.36677 | 0.0 | 1.12 Other | | 0.022 | | | 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: 707404 ave 707404 max 707404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707404 Ave neighs/atom = 176.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026481957493, Press = -1.54417699930342 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 -13110.137 -13110.137 -13276.741 -13276.741 322.30778 322.30778 66832.663 66832.663 -50.794567 -50.794567 34000 -13115.091 -13115.091 -13277.499 -13277.499 314.18955 314.18955 66901.952 66901.952 -1052.6018 -1052.6018 Loop time of 29.1843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.107 hours/ns, 34.265 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.751 | 28.751 | 28.751 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2963 | 0.2963 | 0.2963 | 0.0 | 1.02 Other | | 0.02218 | | | 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: 706992 ave 706992 max 706992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706992 Ave neighs/atom = 176.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.050133066793, Press = -0.396711798622039 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 -13115.091 -13115.091 -13277.499 -13277.499 314.18955 314.18955 66901.952 66901.952 -1052.6018 -1052.6018 35000 -13107.128 -13107.128 -13270.424 -13270.424 315.90723 315.90723 66843.386 66843.386 148.6614 148.6614 Loop time of 35.4176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.838 hours/ns, 28.235 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.787 | 34.787 | 34.787 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49496 | 0.49496 | 0.49496 | 0.0 | 1.40 Other | | 0.02164 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 706260 ave 706260 max 706260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706260 Ave neighs/atom = 176.565 Neighbor list builds = 0 Dangerous builds = 0 66836.9627395329 LAMMPS calculation completed