LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000813961 secs Initial system volume: 79482.6392486835 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 19.232283 19.232283 -111.62382 -111.62382 253.15 253.15 79482.639 79482.639 1758.4939 1758.4939 1000 105.11558 105.11558 -24.286221 -24.286221 250.33656 250.33656 116368.81 116368.81 3543.7776 3543.7776 Loop time of 39.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.986 hours/ns, 25.284 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.81 | 37.81 | 37.81 | 0.0 | 95.60 Neigh | 1.0889 | 1.0889 | 1.0889 | 0.0 | 2.75 Comm | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.39 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.47136 | 0.47136 | 0.47136 | 0.0 | 1.19 Other | | 0.02568 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 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: 607296 ave 607296 max 607296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607296 Ave neighs/atom = 151.824 Neighbor list builds = 17 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) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 105.11558 105.11558 -24.286221 -24.286221 250.33656 250.33656 116368.81 116368.81 3543.7776 3543.7776 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 Loop time of 25.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.910 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.737 | 23.737 | 23.737 | 0.0 | 94.74 Neigh | 0.8183 | 0.8183 | 0.8183 | 0.0 | 3.27 Comm | 0.094796 | 0.094796 | 0.094796 | 0.0 | 0.38 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 1.43 Other | | 0.04772 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6479 ave 6479 max 6479 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: 441718 ave 441718 max 441718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441718 Ave neighs/atom = 110.43 Neighbor list builds = 20 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) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 Loop time of 17.7816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.238 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.702 | 16.702 | 16.702 | 0.0 | 93.93 Neigh | 0.62758 | 0.62758 | 0.62758 | 0.0 | 3.53 Comm | 0.072158 | 0.072158 | 0.072158 | 0.0 | 0.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34335 | 0.34335 | 0.34335 | 0.0 | 1.93 Other | | 0.03692 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 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: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 20 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) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 Loop time of 18.8707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.242 hours/ns, 52.992 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 93.79 Neigh | 0.67805 | 0.67805 | 0.67805 | 0.0 | 3.59 Comm | 0.088469 | 0.088469 | 0.088469 | 0.0 | 0.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38059 | 0.38059 | 0.38059 | 0.0 | 2.02 Other | | 0.0241 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5247 ave 5247 max 5247 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: 275340 ave 275340 max 275340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275340 Ave neighs/atom = 68.835 Neighbor list builds = 20 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) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 Loop time of 17.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.809 hours/ns, 57.759 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.897 | 15.897 | 15.897 | 0.0 | 91.82 Neigh | 0.66853 | 0.66853 | 0.66853 | 0.0 | 3.86 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.5563 | 0.5563 | 0.5563 | 0.0 | 3.21 Other | | 0.08392 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 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: 223292 ave 223292 max 223292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223292 Ave neighs/atom = 55.823 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.379623321566, Press = 616.837376905688 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 Loop time of 12.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 7.151 ns/day, 3.356 hours/ns, 82.766 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 91.74 Neigh | 0.5173 | 0.5173 | 0.5173 | 0.0 | 4.28 Comm | 0.064549 | 0.064549 | 0.064549 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39442 | 0.39442 | 0.39442 | 0.0 | 3.26 Other | | 0.02193 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 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: 183480 ave 183480 max 183480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183480 Ave neighs/atom = 45.87 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.205238902335, Press = 531.691288076133 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 Loop time of 10.0439 on 1 procs for 1000 steps with 4000 atoms Performance: 8.602 ns/day, 2.790 hours/ns, 99.563 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1528 | 9.1528 | 9.1528 | 0.0 | 91.13 Neigh | 0.42602 | 0.42602 | 0.42602 | 0.0 | 4.24 Comm | 0.063914 | 0.063914 | 0.063914 | 0.0 | 0.64 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.35185 | 0.35185 | 0.35185 | 0.0 | 3.50 Other | | 0.04924 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 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: 151962 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 37.9905 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.141727036636, Press = 474.337282439146 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 Loop time of 7.01864 on 1 procs for 1000 steps with 4000 atoms Performance: 12.310 ns/day, 1.950 hours/ns, 142.478 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.283 | 6.283 | 6.283 | 0.0 | 89.52 Neigh | 0.30373 | 0.30373 | 0.30373 | 0.0 | 4.33 Comm | 0.055668 | 0.055668 | 0.055668 | 0.0 | 0.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.34096 | 0.34096 | 0.34096 | 0.0 | 4.86 Other | | 0.03527 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 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: 126114 ave 126114 max 126114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126114 Ave neighs/atom = 31.5285 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.087930223822, Press = 426.407730109286 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 Loop time of 7.20648 on 1 procs for 1000 steps with 4000 atoms Performance: 11.989 ns/day, 2.002 hours/ns, 138.764 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2546 | 6.2546 | 6.2546 | 0.0 | 86.79 Neigh | 0.38388 | 0.38388 | 0.38388 | 0.0 | 5.33 Comm | 0.081091 | 0.081091 | 0.081091 | 0.0 | 1.13 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.43963 | 0.43963 | 0.43963 | 0.0 | 6.10 Other | | 0.04726 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504 ave 3504 max 3504 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: 105840 ave 105840 max 105840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105840 Ave neighs/atom = 26.46 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.132003839462, Press = 386.841011752095 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 Loop time of 4.85814 on 1 procs for 1000 steps with 4000 atoms Performance: 17.785 ns/day, 1.349 hours/ns, 205.840 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2012 | 4.2012 | 4.2012 | 0.0 | 86.48 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 4.91 Comm | 0.036571 | 0.036571 | 0.036571 | 0.0 | 0.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.33453 | 0.33453 | 0.33453 | 0.0 | 6.89 Other | | 0.04711 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 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: 88760 ave 88760 max 88760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88760 Ave neighs/atom = 22.19 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.215752983743, Press = 353.410251457315 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 Loop time of 3.80568 on 1 procs for 1000 steps with 4000 atoms Performance: 22.703 ns/day, 1.057 hours/ns, 262.765 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.273 | 3.273 | 3.273 | 0.0 | 86.00 Neigh | 0.15948 | 0.15948 | 0.15948 | 0.0 | 4.19 Comm | 0.046461 | 0.046461 | 0.046461 | 0.0 | 1.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28156 | 0.28156 | 0.28156 | 0.0 | 7.40 Other | | 0.04518 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 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: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 18.5535 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.251542588141, Press = 324.950286013821 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 Loop time of 4.31809 on 1 procs for 1000 steps with 4000 atoms Performance: 20.009 ns/day, 1.199 hours/ns, 231.584 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5678 | 3.5678 | 3.5678 | 0.0 | 82.62 Neigh | 0.24715 | 0.24715 | 0.24715 | 0.0 | 5.72 Comm | 0.080387 | 0.080387 | 0.080387 | 0.0 | 1.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40266 | 0.40266 | 0.40266 | 0.0 | 9.32 Other | | 0.02007 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 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: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 15.6745 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.177500206704, Press = 300.136837854998 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 Loop time of 3.36305 on 1 procs for 1000 steps with 4000 atoms Performance: 25.691 ns/day, 0.934 hours/ns, 297.349 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7742 | 2.7742 | 2.7742 | 0.0 | 82.49 Neigh | 0.22853 | 0.22853 | 0.22853 | 0.0 | 6.80 Comm | 0.044964 | 0.044964 | 0.044964 | 0.0 | 1.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29524 | 0.29524 | 0.29524 | 0.0 | 8.78 Other | | 0.02003 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724 ave 2724 max 2724 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: 52508 ave 52508 max 52508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52508 Ave neighs/atom = 13.127 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.164361270133, Press = 278.330526184333 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 Loop time of 2.8579 on 1 procs for 1000 steps with 4000 atoms Performance: 30.232 ns/day, 0.794 hours/ns, 349.907 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2489 | 2.2489 | 2.2489 | 0.0 | 78.69 Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 6.09 Comm | 0.029857 | 0.029857 | 0.029857 | 0.0 | 1.04 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35547 | 0.35547 | 0.35547 | 0.0 | 12.44 Other | | 0.04976 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 44792 ave 44792 max 44792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44792 Ave neighs/atom = 11.198 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.136466244707, Press = 259.007746167754 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 Loop time of 4.42418 on 1 procs for 1000 steps with 4000 atoms Performance: 19.529 ns/day, 1.229 hours/ns, 226.031 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5506 | 3.5506 | 3.5506 | 0.0 | 80.25 Neigh | 0.23568 | 0.23568 | 0.23568 | 0.0 | 5.33 Comm | 0.028572 | 0.028572 | 0.028572 | 0.0 | 0.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55796 | 0.55796 | 0.55796 | 0.0 | 12.61 Other | | 0.05135 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 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: 38200 ave 38200 max 38200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38200 Ave neighs/atom = 9.55 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.017362924567, Press = 241.856488617178 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 Loop time of 3.57055 on 1 procs for 1000 steps with 4000 atoms Performance: 24.198 ns/day, 0.992 hours/ns, 280.069 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6643 | 2.6643 | 2.6643 | 0.0 | 74.62 Neigh | 0.23606 | 0.23606 | 0.23606 | 0.0 | 6.61 Comm | 0.064411 | 0.064411 | 0.064411 | 0.0 | 1.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.57072 | 0.57072 | 0.57072 | 0.0 | 15.98 Other | | 0.03498 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 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: 32602 ave 32602 max 32602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32602 Ave neighs/atom = 8.1505 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.92326895963, Press = 226.590645352385 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 Loop time of 3.68301 on 1 procs for 1000 steps with 4000 atoms Performance: 23.459 ns/day, 1.023 hours/ns, 271.517 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8514 | 2.8514 | 2.8514 | 0.0 | 77.42 Neigh | 0.22574 | 0.22574 | 0.22574 | 0.0 | 6.13 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 1.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.53377 | 0.53377 | 0.53377 | 0.0 | 14.49 Other | | 0.03417 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2092 ave 2092 max 2092 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: 27196 ave 27196 max 27196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27196 Ave neighs/atom = 6.799 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.867249594642, Press = 212.920246589521 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.12 | 7.12 | 7.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 Loop time of 2.27093 on 1 procs for 1000 steps with 4000 atoms Performance: 38.046 ns/day, 0.631 hours/ns, 440.349 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5838 | 1.5838 | 1.5838 | 0.0 | 69.74 Neigh | 0.15711 | 0.15711 | 0.15711 | 0.0 | 6.92 Comm | 0.047443 | 0.047443 | 0.047443 | 0.0 | 2.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.46218 | 0.46218 | 0.46218 | 0.0 | 20.35 Other | | 0.02035 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1948 ave 1948 max 1948 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: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 5.762 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.882964884184, Press = 200.603815472365 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 Loop time of 1.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 46.041 ns/day, 0.521 hours/ns, 532.879 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 75.42 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 5.49 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 1.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31493 | 0.31493 | 0.31493 | 0.0 | 16.78 Other | | 0.01949 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 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: 19548 ave 19548 max 19548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19548 Ave neighs/atom = 4.887 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.890325766537, Press = 189.465290573246 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 Loop time of 1.18126 on 1 procs for 1000 steps with 4000 atoms Performance: 73.142 ns/day, 0.328 hours/ns, 846.556 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81531 | 0.81531 | 0.81531 | 0.0 | 69.02 Neigh | 0.06624 | 0.06624 | 0.06624 | 0.0 | 5.61 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 1.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 21.20 Other | | 0.02856 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1722 ave 1722 max 1722 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: 16498 ave 16498 max 16498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16498 Ave neighs/atom = 4.1245 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.822137407161, Press = 179.345222162211 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 Loop time of 1.63208 on 1 procs for 1000 steps with 4000 atoms Performance: 52.938 ns/day, 0.453 hours/ns, 612.714 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 69.40 Neigh | 0.089623 | 0.089623 | 0.089623 | 0.0 | 5.49 Comm | 0.029968 | 0.029968 | 0.029968 | 0.0 | 1.84 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.34804 | 0.34804 | 0.34804 | 0.0 | 21.32 Other | | 0.0317 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1621 ave 1621 max 1621 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: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14018 Ave neighs/atom = 3.5045 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.860505585695, Press = 170.157479240795 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 Loop time of 1.73204 on 1 procs for 1000 steps with 4000 atoms Performance: 49.883 ns/day, 0.481 hours/ns, 577.353 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 69.88 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 7.89 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 1.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34403 | 0.34403 | 0.34403 | 0.0 | 19.86 Other | | 0.01973 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1485 ave 1485 max 1485 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: 12090 ave 12090 max 12090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12090 Ave neighs/atom = 3.0225 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.824169544692, Press = 161.755091175883 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 Loop time of 1.14589 on 1 procs for 1000 steps with 4000 atoms Performance: 75.400 ns/day, 0.318 hours/ns, 872.686 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75485 | 0.75485 | 0.75485 | 0.0 | 65.88 Neigh | 0.072339 | 0.072339 | 0.072339 | 0.0 | 6.31 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 1.80 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27832 | 0.27832 | 0.27832 | 0.0 | 24.29 Other | | 0.01975 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1434 ave 1434 max 1434 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: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10332 Ave neighs/atom = 2.583 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.812317430953, Press = 154.065170281851 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 Loop time of 1.39328 on 1 procs for 1000 steps with 4000 atoms Performance: 62.012 ns/day, 0.387 hours/ns, 717.731 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88861 | 0.88861 | 0.88861 | 0.0 | 63.78 Neigh | 0.083154 | 0.083154 | 0.083154 | 0.0 | 5.97 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 2.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35622 | 0.35622 | 0.35622 | 0.0 | 25.57 Other | | 0.03229 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 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: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8820 Ave neighs/atom = 2.205 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.841735261664, Press = 147.003964067438 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 Loop time of 0.902943 on 1 procs for 1000 steps with 4000 atoms Performance: 95.687 ns/day, 0.251 hours/ns, 1107.489 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53073 | 0.53073 | 0.53073 | 0.0 | 58.78 Neigh | 0.067704 | 0.067704 | 0.067704 | 0.0 | 7.50 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 1.92 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2577 | 0.2577 | 0.2577 | 0.0 | 28.54 Other | | 0.02945 | | | 3.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1311 ave 1311 max 1311 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: 7558 ave 7558 max 7558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7558 Ave neighs/atom = 1.8895 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.841003097302, Press = 140.502935670608 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 Loop time of 0.735285 on 1 procs for 1000 steps with 4000 atoms Performance: 117.505 ns/day, 0.204 hours/ns, 1360.017 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 | 0.43599 | 0.43599 | 0.43599 | 0.0 | 59.30 Neigh | 0.059741 | 0.059741 | 0.059741 | 0.0 | 8.12 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 2.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.20921 | 0.20921 | 0.20921 | 0.0 | 28.45 Other | | 0.01436 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 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: 6370 ave 6370 max 6370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6370 Ave neighs/atom = 1.5925 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.821387362679, Press = 134.502702201116 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 Loop time of 0.729911 on 1 procs for 1000 steps with 4000 atoms Performance: 118.371 ns/day, 0.203 hours/ns, 1370.030 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 | 0.42383 | 0.42383 | 0.42383 | 0.0 | 58.07 Neigh | 0.0608 | 0.0608 | 0.0608 | 0.0 | 8.33 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 2.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.21419 | 0.21419 | 0.21419 | 0.0 | 29.34 Other | | 0.01527 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 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: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5464 Ave neighs/atom = 1.366 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.831813171214, Press = 128.953454357314 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 Loop time of 0.750717 on 1 procs for 1000 steps with 4000 atoms Performance: 115.090 ns/day, 0.209 hours/ns, 1332.060 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42855 | 0.42855 | 0.42855 | 0.0 | 57.09 Neigh | 0.064425 | 0.064425 | 0.064425 | 0.0 | 8.58 Comm | 0.01584 | 0.01584 | 0.01584 | 0.0 | 2.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.2257 | 0.2257 | 0.2257 | 0.0 | 30.07 Other | | 0.01615 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 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: 4582 ave 4582 max 4582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4582 Ave neighs/atom = 1.1455 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.835443286116, Press = 123.809405902556 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 Loop time of 0.685034 on 1 procs for 1000 steps with 4000 atoms Performance: 126.125 ns/day, 0.190 hours/ns, 1459.781 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38379 | 0.38379 | 0.38379 | 0.0 | 56.02 Neigh | 0.056625 | 0.056625 | 0.056625 | 0.0 | 8.27 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 2.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.21554 | 0.21554 | 0.21554 | 0.0 | 31.46 Other | | 0.01507 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 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: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4020 Ave neighs/atom = 1.005 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.859657722726, Press = 119.030686483478 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 Loop time of 0.753683 on 1 procs for 1000 steps with 4000 atoms Performance: 114.637 ns/day, 0.209 hours/ns, 1326.818 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41602 | 0.41602 | 0.41602 | 0.0 | 55.20 Neigh | 0.067908 | 0.067908 | 0.067908 | 0.0 | 9.01 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.23674 | 0.23674 | 0.23674 | 0.0 | 31.41 Other | | 0.01766 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3334 Ave neighs/atom = 0.8335 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.837969879348, Press = 114.581980131293 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 Loop time of 0.726206 on 1 procs for 1000 steps with 4000 atoms Performance: 118.975 ns/day, 0.202 hours/ns, 1377.020 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38887 | 0.38887 | 0.38887 | 0.0 | 53.55 Neigh | 0.069898 | 0.069898 | 0.069898 | 0.0 | 9.63 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 1.99 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23557 | 0.23557 | 0.23557 | 0.0 | 32.44 Other | | 0.0174 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 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: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2824 Ave neighs/atom = 0.706 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.843329345967, Press = 110.43298467866 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.904 | 7.904 | 7.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 Loop time of 0.635009 on 1 procs for 1000 steps with 4000 atoms Performance: 136.061 ns/day, 0.176 hours/ns, 1574.781 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3277 | 0.3277 | 0.3277 | 0.0 | 51.61 Neigh | 0.065207 | 0.065207 | 0.065207 | 0.0 | 10.27 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 1.90 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.21549 | 0.21549 | 0.21549 | 0.0 | 33.93 Other | | 0.01449 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 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: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2482 Ave neighs/atom = 0.6205 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.845357543644, Press = 106.556296178961 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.042 | 8.042 | 8.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 Loop time of 0.761762 on 1 procs for 1000 steps with 4000 atoms Performance: 113.421 ns/day, 0.212 hours/ns, 1312.746 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36813 | 0.36813 | 0.36813 | 0.0 | 48.33 Neigh | 0.077051 | 0.077051 | 0.077051 | 0.0 | 10.11 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 3.44 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.26014 | 0.26014 | 0.26014 | 0.0 | 34.15 Other | | 0.03019 | | | 3.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 745 ave 745 max 745 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144 Ave neighs/atom = 0.536 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.854428923667, Press = 102.927741316626 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 Loop time of 0.747461 on 1 procs for 1000 steps with 4000 atoms Performance: 115.591 ns/day, 0.208 hours/ns, 1337.862 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36924 | 0.36924 | 0.36924 | 0.0 | 49.40 Neigh | 0.087909 | 0.087909 | 0.087909 | 0.0 | 11.76 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 1.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.25824 | 0.25824 | 0.25824 | 0.0 | 34.55 Other | | 0.01849 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 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: 1908 ave 1908 max 1908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908 Ave neighs/atom = 0.477 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.870952209039, Press = 99.5256337486897 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 Loop time of 0.581652 on 1 procs for 1000 steps with 4000 atoms Performance: 148.542 ns/day, 0.162 hours/ns, 1719.241 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28978 | 0.28978 | 0.28978 | 0.0 | 49.82 Neigh | 0.067607 | 0.067607 | 0.067607 | 0.0 | 11.62 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 1.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.201 | 0.201 | 0.201 | 0.0 | 34.56 Other | | 0.01314 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 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: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1612 Ave neighs/atom = 0.403 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.852075016417, Press = 96.3302459624024 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 Loop time of 0.826039 on 1 procs for 1000 steps with 4000 atoms Performance: 104.596 ns/day, 0.229 hours/ns, 1210.596 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39451 | 0.39451 | 0.39451 | 0.0 | 47.76 Neigh | 0.089305 | 0.089305 | 0.089305 | 0.0 | 10.81 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 3.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.30033 | 0.30033 | 0.30033 | 0.0 | 36.36 Other | | 0.01662 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 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: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.851274271435, Press = 93.3250224359914 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.875 | 8.875 | 8.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 Loop time of 0.715301 on 1 procs for 1000 steps with 4000 atoms Performance: 120.788 ns/day, 0.199 hours/ns, 1398.013 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34819 | 0.34819 | 0.34819 | 0.0 | 48.68 Neigh | 0.089152 | 0.089152 | 0.089152 | 0.0 | 12.46 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 1.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.25163 | 0.25163 | 0.25163 | 0.0 | 35.18 Other | | 0.01495 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1150 Ave neighs/atom = 0.2875 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.854003760594, Press = 90.4941818979298 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 Loop time of 0.645315 on 1 procs for 1000 steps with 4000 atoms Performance: 133.888 ns/day, 0.179 hours/ns, 1549.630 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30942 | 0.30942 | 0.30942 | 0.0 | 47.95 Neigh | 0.087696 | 0.087696 | 0.087696 | 0.0 | 13.59 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 1.69 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 34.51 Other | | 0.01461 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 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: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988 Ave neighs/atom = 0.247 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.860053074394, Press = 87.823768520166 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.507 | 9.507 | 9.507 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 39000 132.5209 132.5209 -0.07137892 -0.07137892 256.50875 256.50875 84050877 84050877 1.6846481 1.6846481 Loop time of 0.691071 on 1 procs for 1000 steps with 4000 atoms Performance: 125.023 ns/day, 0.192 hours/ns, 1447.029 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28342 | 0.28342 | 0.28342 | 0.0 | 41.01 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 15.23 Comm | 0.009973 | 0.009973 | 0.009973 | 0.0 | 1.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 40.31 Other | | 0.01379 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 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: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 42 Dangerous builds = 0 ERROR: System volume 84050876.5028636 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:28