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 = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000452995 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 225140.684924316 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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 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) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6697.234 -6697.234 -6838.4284 -6838.4284 273.15 273.15 225140.68 225140.68 669.8581 669.8581 1000 -6540.2745 -6540.2745 -6681.9971 -6681.9971 274.17198 274.17198 230227.51 230227.51 -277.18417 -277.18417 Loop time of 84.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.589 hours/ns, 11.776 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.646 | 83.646 | 83.646 | 0.0 | 98.50 Neigh | 0.56695 | 0.56695 | 0.56695 | 0.0 | 0.67 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41526 | 0.41526 | 0.41526 | 0.0 | 0.49 Other | | 0.06157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50944e+06 ave 1.50944e+06 max 1.50944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509438 Ave neighs/atom = 377.36 Neighbor list builds = 6 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6540.2745 -6540.2745 -6681.9971 -6681.9971 274.17198 274.17198 230227.51 230227.51 -277.18417 -277.18417 2000 -6546.6903 -6546.6903 -6692.1106 -6692.1106 281.32545 281.32545 229403.68 229403.68 22.478051 22.478051 Loop time of 84.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.380 hours/ns, 11.881 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.047 | 83.047 | 83.047 | 0.0 | 98.67 Neigh | 0.55433 | 0.55433 | 0.55433 | 0.0 | 0.66 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29556 | 0.29556 | 0.29556 | 0.0 | 0.35 Other | | 0.1015 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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:: 1.51065e+06 ave 1.51065e+06 max 1.51065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510650 Ave neighs/atom = 377.663 Neighbor list builds = 6 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 Loop time of 84.6096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.503 hours/ns, 11.819 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.456 | 83.456 | 83.456 | 0.0 | 98.64 Neigh | 0.37693 | 0.37693 | 0.37693 | 0.0 | 0.45 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53708 | 0.53708 | 0.53708 | 0.0 | 0.63 Other | | 0.03174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5099e+06 ave 1.5099e+06 max 1.5099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509904 Ave neighs/atom = 377.476 Neighbor list builds = 6 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 Loop time of 83.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.201 hours/ns, 11.973 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.386 | 82.386 | 82.386 | 0.0 | 98.64 Neigh | 0.53795 | 0.53795 | 0.53795 | 0.0 | 0.64 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41039 | 0.41039 | 0.41039 | 0.0 | 0.49 Other | | 0.0817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51056e+06 ave 1.51056e+06 max 1.51056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510560 Ave neighs/atom = 377.64 Neighbor list builds = 6 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 Loop time of 84.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.522 hours/ns, 11.809 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.565 | 83.565 | 83.565 | 0.0 | 98.68 Neigh | 0.58001 | 0.58001 | 0.58001 | 0.0 | 0.68 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.38487 | 0.38487 | 0.38487 | 0.0 | 0.45 Other | | 0.04191 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50838e+06 ave 1.50838e+06 max 1.50838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508384 Ave neighs/atom = 377.096 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 321.189978836336, Press = -86.6181297145004 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 Loop time of 83.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.241 hours/ns, 11.952 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.449 | 82.449 | 82.449 | 0.0 | 98.54 Neigh | 0.556 | 0.556 | 0.556 | 0.0 | 0.66 Comm | 0.17795 | 0.17795 | 0.17795 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43185 | 0.43185 | 0.43185 | 0.0 | 0.52 Other | | 0.05189 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51153e+06 ave 1.51153e+06 max 1.51153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511532 Ave neighs/atom = 377.883 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.583213157114, Press = -3.16978468462782 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 Loop time of 86.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.026 hours/ns, 11.562 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.216 | 85.216 | 85.216 | 0.0 | 98.52 Neigh | 0.50562 | 0.50562 | 0.50562 | 0.0 | 0.58 Comm | 0.23849 | 0.23849 | 0.23849 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43116 | 0.43116 | 0.43116 | 0.0 | 0.50 Other | | 0.102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51213e+06 ave 1.51213e+06 max 1.51213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512132 Ave neighs/atom = 378.033 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.138511392386, Press = 2.20194858443402 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 Loop time of 80.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.425 hours/ns, 12.387 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.674 | 79.674 | 79.674 | 0.0 | 98.69 Neigh | 0.4582 | 0.4582 | 0.4582 | 0.0 | 0.57 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39779 | 0.39779 | 0.39779 | 0.0 | 0.49 Other | | 0.05195 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50873e+06 ave 1.50873e+06 max 1.50873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508728 Ave neighs/atom = 377.182 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.467506616953, Press = -5.54157700551884 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 Loop time of 77.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.394 | 76.394 | 76.394 | 0.0 | 98.69 Neigh | 0.40727 | 0.40727 | 0.40727 | 0.0 | 0.53 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41917 | 0.41917 | 0.41917 | 0.0 | 0.54 Other | | 0.02195 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51085e+06 ave 1.51085e+06 max 1.51085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510854 Ave neighs/atom = 377.714 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.711921486854, Press = 0.0278014210704425 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 Loop time of 75.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.697 | 74.697 | 74.697 | 0.0 | 98.67 Neigh | 0.50924 | 0.50924 | 0.50924 | 0.0 | 0.67 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34035 | 0.34035 | 0.34035 | 0.0 | 0.45 Other | | 0.03964 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50865e+06 ave 1.50865e+06 max 1.50865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508650 Ave neighs/atom = 377.163 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.749864744368, Press = -1.5710035956316 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 Loop time of 84.0607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.350 hours/ns, 11.896 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.956 | 82.956 | 82.956 | 0.0 | 98.69 Neigh | 0.59031 | 0.59031 | 0.59031 | 0.0 | 0.70 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34487 | 0.34487 | 0.34487 | 0.0 | 0.41 Other | | 0.02164 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50875e+06 ave 1.50875e+06 max 1.50875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508750 Ave neighs/atom = 377.188 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.795381833731, Press = -1.31173277737757 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 Loop time of 86.6745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.076 hours/ns, 11.537 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.614 | 85.614 | 85.614 | 0.0 | 98.78 Neigh | 0.5185 | 0.5185 | 0.5185 | 0.0 | 0.60 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37142 | 0.37142 | 0.37142 | 0.0 | 0.43 Other | | 0.02197 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51076e+06 ave 1.51076e+06 max 1.51076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510758 Ave neighs/atom = 377.69 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.772234220074, Press = -0.0493691551548096 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 Loop time of 84.6863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.524 hours/ns, 11.808 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.644 | 83.644 | 83.644 | 0.0 | 98.77 Neigh | 0.46951 | 0.46951 | 0.46951 | 0.0 | 0.55 Comm | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40638 | 0.40638 | 0.40638 | 0.0 | 0.48 Other | | 0.02193 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50891e+06 ave 1.50891e+06 max 1.50891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508914 Ave neighs/atom = 377.228 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.928515781687, Press = -1.25992868869559 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 Loop time of 84.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.427 hours/ns, 11.857 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.255 | 83.255 | 83.255 | 0.0 | 98.72 Neigh | 0.50107 | 0.50107 | 0.50107 | 0.0 | 0.59 Comm | 0.16811 | 0.16811 | 0.16811 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3713 | 0.3713 | 0.3713 | 0.0 | 0.44 Other | | 0.04182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50837e+06 ave 1.50837e+06 max 1.50837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508372 Ave neighs/atom = 377.093 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.842526944345, Press = -0.848404725499322 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 Loop time of 82.536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.927 hours/ns, 12.116 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.499 | 81.499 | 81.499 | 0.0 | 98.74 Neigh | 0.58443 | 0.58443 | 0.58443 | 0.0 | 0.71 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26097 | 0.26097 | 0.26097 | 0.0 | 0.32 Other | | 0.04164 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51032e+06 ave 1.51032e+06 max 1.51032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510320 Ave neighs/atom = 377.58 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.988967532976, Press = 0.659064547801475 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 Loop time of 80.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.271 hours/ns, 12.473 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.166 | 79.166 | 79.166 | 0.0 | 98.74 Neigh | 0.44657 | 0.44657 | 0.44657 | 0.0 | 0.56 Comm | 0.088176 | 0.088176 | 0.088176 | 0.0 | 0.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41193 | 0.41193 | 0.41193 | 0.0 | 0.51 Other | | 0.06185 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5095e+06 ave 1.5095e+06 max 1.5095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509498 Ave neighs/atom = 377.375 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.944379107782, Press = -0.987797468779839 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 Loop time of 80.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.340 hours/ns, 12.434 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.241 | 79.241 | 79.241 | 0.0 | 98.53 Neigh | 0.51405 | 0.51405 | 0.51405 | 0.0 | 0.64 Comm | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41801 | 0.41801 | 0.41801 | 0.0 | 0.52 Other | | 0.06188 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51027e+06 ave 1.51027e+06 max 1.51027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510274 Ave neighs/atom = 377.568 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.94636517704, Press = -0.627799910921206 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 Loop time of 79.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.623 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.159 | 78.159 | 78.159 | 0.0 | 98.66 Neigh | 0.34049 | 0.34049 | 0.34049 | 0.0 | 0.43 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53267 | 0.53267 | 0.53267 | 0.0 | 0.67 Other | | 0.03719 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51087e+06 ave 1.51087e+06 max 1.51087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510872 Ave neighs/atom = 377.718 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.853160891518, Press = 0.0408751328379455 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 Loop time of 81.2305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.564 hours/ns, 12.311 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.119 | 80.119 | 80.119 | 0.0 | 98.63 Neigh | 0.48918 | 0.48918 | 0.48918 | 0.0 | 0.60 Comm | 0.18838 | 0.18838 | 0.18838 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38237 | 0.38237 | 0.38237 | 0.0 | 0.47 Other | | 0.0519 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50874e+06 ave 1.50874e+06 max 1.50874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508742 Ave neighs/atom = 377.185 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.833647863364, Press = -0.750870487342658 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 Loop time of 80.5686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.432 | 79.432 | 79.432 | 0.0 | 98.59 Neigh | 0.48474 | 0.48474 | 0.48474 | 0.0 | 0.60 Comm | 0.24876 | 0.24876 | 0.24876 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36151 | 0.36151 | 0.36151 | 0.0 | 0.45 Other | | 0.04199 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50937e+06 ave 1.50937e+06 max 1.50937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509374 Ave neighs/atom = 377.344 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.823960476786, Press = -0.304149107299791 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 Loop time of 77.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.493 hours/ns, 12.924 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 | 76.2 | 76.2 | 76.2 | 0.0 | 98.48 Neigh | 0.48526 | 0.48526 | 0.48526 | 0.0 | 0.63 Comm | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 0.49 Other | | 0.1122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5093e+06 ave 1.5093e+06 max 1.5093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509298 Ave neighs/atom = 377.325 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.59814093609, Press = -0.0674402508067436 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 Loop time of 77.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.626 hours/ns, 12.845 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 | 76.892 | 76.892 | 76.892 | 0.0 | 98.76 Neigh | 0.51887 | 0.51887 | 0.51887 | 0.0 | 0.67 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31303 | 0.31303 | 0.31303 | 0.0 | 0.40 Other | | 0.02166 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50833e+06 ave 1.50833e+06 max 1.50833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508326 Ave neighs/atom = 377.082 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.488856983812, Press = -0.772876536304908 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 Loop time of 77.0073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.391 hours/ns, 12.986 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.975 | 75.975 | 75.975 | 0.0 | 98.66 Neigh | 0.43626 | 0.43626 | 0.43626 | 0.0 | 0.57 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42218 | 0.42218 | 0.42218 | 0.0 | 0.55 Other | | 0.02206 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51154e+06 ave 1.51154e+06 max 1.51154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511538 Ave neighs/atom = 377.885 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.36231680436, Press = 0.244173342032054 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 Loop time of 77.921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.645 hours/ns, 12.834 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.853 | 76.853 | 76.853 | 0.0 | 98.63 Neigh | 0.48501 | 0.48501 | 0.48501 | 0.0 | 0.62 Comm | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.36164 | 0.36164 | 0.36164 | 0.0 | 0.46 Other | | 0.0617 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50791e+06 ave 1.50791e+06 max 1.50791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507906 Ave neighs/atom = 376.976 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.351103329454, Press = -0.458993279567073 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 Loop time of 89.8769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.966 hours/ns, 11.126 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 | 88.738 | 88.738 | 88.738 | 0.0 | 98.73 Neigh | 0.53889 | 0.53889 | 0.53889 | 0.0 | 0.60 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36279 | 0.36279 | 0.36279 | 0.0 | 0.40 Other | | 0.08238 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50831e+06 ave 1.50831e+06 max 1.50831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508312 Ave neighs/atom = 377.078 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.363240270308, Press = -0.493133586613873 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 26000 -6509.6727 -6509.6727 -6672.1329 -6672.1329 314.29037 314.29037 230148.51 230148.51 -30.441798 -30.441798 Loop time of 81.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.531 hours/ns, 12.329 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.154 | 80.154 | 80.154 | 0.0 | 98.82 Neigh | 0.41856 | 0.41856 | 0.41856 | 0.0 | 0.52 Comm | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34658 | 0.34658 | 0.34658 | 0.0 | 0.43 Other | | 0.0221 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 ullNghs: 1.51288e+06 ave 1.51288e+06 max 1.51288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512878 Ave neighs/atom = 378.219 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.631606265807, Press = 0.359840018805056 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 Loop time of 85.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.800 hours/ns, 11.671 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.584 | 84.584 | 84.584 | 0.0 | 98.72 Neigh | 0.47426 | 0.47426 | 0.47426 | 0.0 | 0.55 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37132 | 0.37132 | 0.37132 | 0.0 | 0.43 Other | | 0.0218 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51139e+06 ave 1.51139e+06 max 1.51139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511390 Ave neighs/atom = 377.848 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.618127077469, Press = 0.0220054105141963 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 Loop time of 85.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.867 hours/ns, 11.638 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.905 | 84.905 | 84.905 | 0.0 | 98.82 Neigh | 0.50326 | 0.50326 | 0.50326 | 0.0 | 0.59 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 0.42 Other | | 0.02174 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51106e+06 ave 1.51106e+06 max 1.51106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511062 Ave neighs/atom = 377.765 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.613148574207, Press = -0.258679536740437 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 Loop time of 82.0658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.796 hours/ns, 12.185 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 | 81.059 | 81.059 | 81.059 | 0.0 | 98.77 Neigh | 0.45903 | 0.45903 | 0.45903 | 0.0 | 0.56 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.36116 | 0.36116 | 0.36116 | 0.0 | 0.44 Other | | 0.02189 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51468e+06 ave 1.51468e+06 max 1.51468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514682 Ave neighs/atom = 378.671 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.522630872665, Press = 0.0264499499725386 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 Loop time of 67.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.763 hours/ns, 14.804 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.664 | 66.664 | 66.664 | 0.0 | 98.69 Neigh | 0.35141 | 0.35141 | 0.35141 | 0.0 | 0.52 Comm | 0.18929 | 0.18929 | 0.18929 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26123 | 0.26123 | 0.26123 | 0.0 | 0.39 Other | | 0.0823 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51429e+06 ave 1.51429e+06 max 1.51429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514292 Ave neighs/atom = 378.573 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.508129818234, Press = 0.497976440060293 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 Loop time of 64.6078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.947 hours/ns, 15.478 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.88 | 63.88 | 63.88 | 0.0 | 98.87 Neigh | 0.30948 | 0.30948 | 0.30948 | 0.0 | 0.48 Comm | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24085 | 0.24085 | 0.24085 | 0.0 | 0.37 Other | | 0.04176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512980 Ave neighs/atom = 378.245 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.489300042314, Press = 0.0706006218674388 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 Loop time of 68.2208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.950 hours/ns, 14.658 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.333 | 67.333 | 67.333 | 0.0 | 98.70 Neigh | 0.32478 | 0.32478 | 0.32478 | 0.0 | 0.48 Comm | 0.068355 | 0.068355 | 0.068355 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4027 | 0.4027 | 0.4027 | 0.0 | 0.59 Other | | 0.09193 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5117e+06 ave 1.5117e+06 max 1.5117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511698 Ave neighs/atom = 377.925 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.423860890245, Press = 0.00969091048413296 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 Loop time of 76.57 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.269 hours/ns, 13.060 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.552 | 75.552 | 75.552 | 0.0 | 98.67 Neigh | 0.32458 | 0.32458 | 0.32458 | 0.0 | 0.42 Comm | 0.18803 | 0.18803 | 0.18803 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48297 | 0.48297 | 0.48297 | 0.0 | 0.63 Other | | 0.02203 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51222e+06 ave 1.51222e+06 max 1.51222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512222 Ave neighs/atom = 378.055 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.366018895215, Press = 0.121983129782897 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 Loop time of 70.8791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.689 hours/ns, 14.109 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.001 | 70.001 | 70.001 | 0.0 | 98.76 Neigh | 0.27429 | 0.27429 | 0.27429 | 0.0 | 0.39 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38266 | 0.38266 | 0.38266 | 0.0 | 0.54 Other | | 0.09284 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51237e+06 ave 1.51237e+06 max 1.51237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512372 Ave neighs/atom = 378.093 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.352789386389, Press = 0.0577512766988049 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 Loop time of 73.918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.529 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.029 | 73.029 | 73.029 | 0.0 | 98.80 Neigh | 0.33166 | 0.33166 | 0.33166 | 0.0 | 0.45 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33274 | 0.33274 | 0.33274 | 0.0 | 0.45 Other | | 0.04194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51156e+06 ave 1.51156e+06 max 1.51156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511558 Ave neighs/atom = 377.889 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.367790741982, Press = -0.0745260622147872 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 Loop time of 69.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.400 hours/ns, 14.319 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.097 | 69.097 | 69.097 | 0.0 | 98.94 Neigh | 0.27071 | 0.27071 | 0.27071 | 0.0 | 0.39 Comm | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24242 | 0.24242 | 0.24242 | 0.0 | 0.35 Other | | 0.08195 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51313e+06 ave 1.51313e+06 max 1.51313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513132 Ave neighs/atom = 378.283 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.363719382494, Press = 0.111773223757955 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 Loop time of 66.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.495 hours/ns, 15.019 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 | 65.785 | 65.785 | 65.785 | 0.0 | 98.81 Neigh | 0.28129 | 0.28129 | 0.28129 | 0.0 | 0.42 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32408 | 0.32408 | 0.32408 | 0.0 | 0.49 Other | | 0.06199 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51339e+06 ave 1.51339e+06 max 1.51339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513394 Ave neighs/atom = 378.349 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.360804940154, Press = 0.263559931503925 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 Loop time of 66.9085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.586 hours/ns, 14.946 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 | 65.97 | 65.97 | 65.97 | 0.0 | 98.60 Neigh | 0.36811 | 0.36811 | 0.36811 | 0.0 | 0.55 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39973 | 0.39973 | 0.39973 | 0.0 | 0.60 Other | | 0.02183 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51408e+06 ave 1.51408e+06 max 1.51408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514082 Ave neighs/atom = 378.521 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.39286875629, Press = 0.0461626993655843 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 Loop time of 66.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.565 hours/ns, 14.962 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 | 66.204 | 66.204 | 66.204 | 0.0 | 99.06 Neigh | 0.26558 | 0.26558 | 0.26558 | 0.0 | 0.40 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22615 | 0.22615 | 0.22615 | 0.0 | 0.34 Other | | 0.02211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51428e+06 ave 1.51428e+06 max 1.51428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514284 Ave neighs/atom = 378.571 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.349569591456, Press = -0.226531916833936 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 Loop time of 66.9006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.584 hours/ns, 14.948 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 | 66.086 | 66.086 | 66.086 | 0.0 | 98.78 Neigh | 0.32937 | 0.32937 | 0.32937 | 0.0 | 0.49 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3202 | 0.3202 | 0.3202 | 0.0 | 0.48 Other | | 0.04213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51275e+06 ave 1.51275e+06 max 1.51275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512748 Ave neighs/atom = 378.187 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35698532259, Press = 0.0577389821179146 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 Loop time of 75.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.290 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.26 | 74.26 | 74.26 | 0.0 | 98.69 Neigh | 0.39613 | 0.39613 | 0.39613 | 0.0 | 0.53 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3796 | 0.3796 | 0.3796 | 0.0 | 0.50 Other | | 0.04227 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51214e+06 ave 1.51214e+06 max 1.51214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512136 Ave neighs/atom = 378.034 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.355347030605, Press = 0.123918790723593 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 42000 -6570.6791 -6570.6791 -6701.2531 -6701.2531 252.60429 252.60429 229076.7 229076.7 17.527971 17.527971 Loop time of 73.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.390 hours/ns, 13.623 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.509 | 72.509 | 72.509 | 0.0 | 98.78 Neigh | 0.26996 | 0.26996 | 0.26996 | 0.0 | 0.37 Comm | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39376 | 0.39376 | 0.39376 | 0.0 | 0.54 Other | | 0.08207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5127e+06 ave 1.5127e+06 max 1.5127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512696 Ave neighs/atom = 378.174 Neighbor list builds = 4 Dangerous builds = 0 229061.016037674 LAMMPS calculation completed