LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000455141 secs Initial system volume: 68416.6332427255 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.845 -11227.845 -11400.054 -11400.054 333.15 333.15 68416.633 68416.633 2688.5449 2688.5449 1000 -11049.318 -11049.318 -11224.804 -11224.804 339.48891 339.48891 69873.809 69873.809 -183.30163 -183.30163 Loop time of 24.5918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.831 hours/ns, 40.664 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.941 | 23.941 | 23.941 | 0.0 | 97.36 Neigh | 0.03622 | 0.03622 | 0.03622 | 0.0 | 0.15 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47531 | 0.47531 | 0.47531 | 0.0 | 1.93 Other | | 0.01983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 533402 ave 533402 max 533402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533402 Ave neighs/atom = 133.351 Neighbor list builds = 1 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11049.318 -11049.318 -11224.804 -11224.804 339.48891 339.48891 69873.809 69873.809 -183.30163 -183.30163 2000 -11065.535 -11065.535 -11234.645 -11234.645 327.15487 327.15487 69798.608 69798.608 -202.71453 -202.71453 Loop time of 29.184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.107 hours/ns, 34.265 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.487 | 28.487 | 28.487 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45764 | 0.45764 | 0.45764 | 0.0 | 1.57 Other | | 0.1203 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 533654 ave 533654 max 533654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533654 Ave neighs/atom = 133.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11065.535 -11065.535 -11234.645 -11234.645 327.15487 327.15487 69798.608 69798.608 -202.71453 -202.71453 3000 -11055.166 -11055.166 -11231.128 -11231.128 340.40912 340.40912 69776.098 69776.098 730.05399 730.05399 Loop time of 26.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.499 hours/ns, 37.043 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.52 | 26.52 | 26.52 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058342 | 0.058342 | 0.058342 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37722 | 0.37722 | 0.37722 | 0.0 | 1.40 Other | | 0.03993 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 534552 ave 534552 max 534552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534552 Ave neighs/atom = 133.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11055.166 -11055.166 -11231.128 -11231.128 340.40912 340.40912 69776.098 69776.098 730.05399 730.05399 4000 -11060.43 -11060.43 -11233.83 -11233.83 335.45554 335.45554 69802.564 69802.564 -67.292905 -67.292905 Loop time of 27.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.761 hours/ns, 35.793 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.284 | 27.284 | 27.284 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.51 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.47279 | 0.47279 | 0.47279 | 0.0 | 1.69 Other | | 0.04019 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 534268 ave 534268 max 534268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534268 Ave neighs/atom = 133.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11060.43 -11060.43 -11233.83 -11233.83 335.45554 335.45554 69802.564 69802.564 -67.292905 -67.292905 5000 -11064.137 -11064.137 -11233.724 -11233.724 328.07824 328.07824 69790.175 69790.175 83.904064 83.904064 Loop time of 27.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.541 hours/ns, 36.834 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.575 | 26.575 | 26.575 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45456 | 0.45456 | 0.45456 | 0.0 | 1.67 Other | | 0.0602 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 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: 534422 ave 534422 max 534422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534422 Ave neighs/atom = 133.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.907238476123, Press = -503.851114381868 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11064.137 -11064.137 -11233.724 -11233.724 328.07824 328.07824 69790.175 69790.175 83.904064 83.904064 6000 -11055.713 -11055.713 -11231.22 -11231.22 339.53111 339.53111 69897.374 69897.374 -1191.8331 -1191.8331 Loop time of 27.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.019 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.401 | 27.401 | 27.401 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28247 | 0.28247 | 0.28247 | 0.0 | 1.02 Other | | 0.04027 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 534426 ave 534426 max 534426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534426 Ave neighs/atom = 133.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03550123295, Press = -34.5911217365235 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11055.713 -11055.713 -11231.22 -11231.22 339.53111 339.53111 69897.374 69897.374 -1191.8331 -1191.8331 7000 -11063.307 -11063.307 -11236.203 -11236.203 334.48 334.48 69736.185 69736.185 561.81118 561.81118 Loop time of 28.009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.780 hours/ns, 35.703 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.487 | 27.487 | 27.487 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30278 | 0.30278 | 0.30278 | 0.0 | 1.08 Other | | 0.06013 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 534218 ave 534218 max 534218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534218 Ave neighs/atom = 133.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910956991751, Press = -3.18953257502108 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11063.307 -11063.307 -11236.203 -11236.203 334.48 334.48 69736.185 69736.185 561.81118 561.81118 8000 -11056.677 -11056.677 -11232.534 -11232.534 340.20652 340.20652 69937.313 69937.313 -2024.6476 -2024.6476 Loop time of 27.6372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.183 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44295 | 0.44295 | 0.44295 | 0.0 | 1.60 Other | | 0.06015 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 534454 ave 534454 max 534454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534454 Ave neighs/atom = 133.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684973239736, Press = -10.5705480768725 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11056.677 -11056.677 -11232.534 -11232.534 340.20652 340.20652 69937.313 69937.313 -2024.6476 -2024.6476 9000 -11065.898 -11065.898 -11233.885 -11233.885 324.98156 324.98156 69681.575 69681.575 1775.902 1775.902 Loop time of 27.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.120 ns/day, 7.693 hours/ns, 36.109 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.221 | 27.221 | 27.221 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3134 | 0.3134 | 0.3134 | 0.0 | 1.13 Other | | 0.04011 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 534052 ave 534052 max 534052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534052 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.53579043691, Press = -5.32839239367008 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11065.898 -11065.898 -11233.885 -11233.885 324.98156 324.98156 69681.575 69681.575 1775.902 1775.902 10000 -11058.955 -11058.955 -11230.589 -11230.589 332.03587 332.03587 69821.996 69821.996 -23.056586 -23.056586 Loop time of 26.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.225 ns/day, 7.442 hours/ns, 37.324 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.089 | 26.089 | 26.089 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 0.52 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.48419 | 0.48419 | 0.48419 | 0.0 | 1.81 Other | | 0.08011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 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: 534792 ave 534792 max 534792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534792 Ave neighs/atom = 133.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528251708982, Press = -6.19251207613625 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11058.955 -11058.955 -11230.589 -11230.589 332.03587 332.03587 69821.996 69821.996 -23.056586 -23.056586 11000 -11064.205 -11064.205 -11231.87 -11231.87 324.35852 324.35852 69801.283 69801.283 83.488366 83.488366 Loop time of 27.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 3.140 ns/day, 7.643 hours/ns, 36.346 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.958 | 26.958 | 26.958 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39394 | 0.39394 | 0.39394 | 0.0 | 1.43 Other | | 0.06003 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 534120 ave 534120 max 534120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534120 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846985619406, Press = -0.71706934464272 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11064.205 -11064.205 -11231.87 -11231.87 324.35852 324.35852 69801.283 69801.283 83.488366 83.488366 12000 -11060.576 -11060.576 -11233.056 -11233.056 333.67462 333.67462 69796.287 69796.287 95.685459 95.685459 Loop time of 26.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.306 hours/ns, 38.023 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19877 | 0.19877 | 0.19877 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48375 | 0.48375 | 0.48375 | 0.0 | 1.84 Other | | 0.0202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 534526 ave 534526 max 534526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534526 Ave neighs/atom = 133.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94122386352, Press = -9.06093639662605 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11060.576 -11060.576 -11233.056 -11233.056 333.67462 333.67462 69796.287 69796.287 95.685459 95.685459 13000 -11059.865 -11059.865 -11230.537 -11230.537 330.17547 330.17547 69912.123 69912.123 -1452.5576 -1452.5576 Loop time of 26.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.499 hours/ns, 37.044 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 | 26.286 | 26.286 | 26.286 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1763 | 0.1763 | 0.1763 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47297 | 0.47297 | 0.47297 | 0.0 | 1.75 Other | | 0.06017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 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: 534386 ave 534386 max 534386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534386 Ave neighs/atom = 133.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158286856849, Press = 2.82279710683891 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11059.865 -11059.865 -11230.537 -11230.537 330.17547 330.17547 69912.123 69912.123 -1452.5576 -1452.5576 14000 -11055.71 -11055.71 -11230.241 -11230.241 337.64224 337.64224 69819.087 69819.087 139.23907 139.23907 Loop time of 25.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.105 hours/ns, 39.099 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.035 | 25.035 | 25.035 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40189 | 0.40189 | 0.40189 | 0.0 | 1.57 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 534134 ave 534134 max 534134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534134 Ave neighs/atom = 133.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158814881082, Press = -2.21325800906166 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11055.71 -11055.71 -11230.241 -11230.241 337.64224 337.64224 69819.087 69819.087 139.23907 139.23907 15000 -11060.127 -11060.127 -11231.646 -11231.646 331.81524 331.81524 69820.614 69820.614 -167.69741 -167.69741 Loop time of 26.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.404 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.952 | 25.952 | 25.952 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5841 | 0.5841 | 0.5841 | 0.0 | 2.18 Other | | 0.08029 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 534120 ave 534120 max 534120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534120 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172553922189, Press = -3.69542594259779 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11060.127 -11060.127 -11231.646 -11231.646 331.81524 331.81524 69820.614 69820.614 -167.69741 -167.69741 16000 -11062.876 -11062.876 -11233.829 -11233.829 330.72105 330.72105 69751.996 69751.996 658.10342 658.10342 Loop time of 27.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.077 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.065 | 27.065 | 27.065 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071484 | 0.071484 | 0.071484 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.56079 | 0.56079 | 0.56079 | 0.0 | 2.02 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 534064 ave 534064 max 534064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534064 Ave neighs/atom = 133.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117736980518, Press = -0.499399592599951 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11062.876 -11062.876 -11233.829 -11233.829 330.72105 330.72105 69751.996 69751.996 658.10342 658.10342 17000 -11058.767 -11058.767 -11231.279 -11231.279 333.73604 333.73604 69862.825 69862.825 -750.2629 -750.2629 Loop time of 26.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.252 hours/ns, 38.304 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.567 | 25.567 | 25.567 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078157 | 0.078157 | 0.078157 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38165 | 0.38165 | 0.38165 | 0.0 | 1.46 Other | | 0.07998 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 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: 534716 ave 534716 max 534716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534716 Ave neighs/atom = 133.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.111308779285, Press = -2.26375809657813 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11058.767 -11058.767 -11231.279 -11231.279 333.73604 333.73604 69862.825 69862.825 -750.2629 -750.2629 18000 -11057.252 -11057.252 -11232.205 -11232.205 338.4577 338.4577 69802.097 69802.097 135.00936 135.00936 Loop time of 26.214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.148 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.482 | 25.482 | 25.482 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073619 | 0.073619 | 0.073619 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6375 | 0.6375 | 0.6375 | 0.0 | 2.43 Other | | 0.02064 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 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: 534202 ave 534202 max 534202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534202 Ave neighs/atom = 133.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096009772311, Press = -2.02348538402482 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11057.252 -11057.252 -11232.205 -11232.205 338.4577 338.4577 69802.097 69802.097 135.00936 135.00936 19000 -11062.8 -11062.8 -11233.34 -11233.34 329.92113 329.92113 69803.63 69803.63 -36.519533 -36.519533 Loop time of 26.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.501 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098442 | 0.098442 | 0.098442 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42417 | 0.42417 | 0.42417 | 0.0 | 1.59 Other | | 0.0599 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 534312 ave 534312 max 534312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534312 Ave neighs/atom = 133.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059104226085, Press = -0.936262495925152 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11062.8 -11062.8 -11233.34 -11233.34 329.92113 329.92113 69803.63 69803.63 -36.519533 -36.519533 20000 -11059.938 -11059.938 -11229.285 -11229.285 327.61311 327.61311 69757.043 69757.043 1120.3751 1120.3751 Loop time of 26.1793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.272 hours/ns, 38.198 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.675 | 25.675 | 25.675 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36528 | 0.36528 | 0.36528 | 0.0 | 1.40 Other | | 0.08035 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 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: 534500 ave 534500 max 534500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534500 Ave neighs/atom = 133.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980498862349, Press = 1.2222030716752 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11059.938 -11059.938 -11229.285 -11229.285 327.61311 327.61311 69757.043 69757.043 1120.3751 1120.3751 21000 -11060.001 -11060.001 -11234.082 -11234.082 336.77114 336.77114 69767.252 69767.252 452.37259 452.37259 Loop time of 27.5341 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.648 hours/ns, 36.319 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42269 | 0.42269 | 0.42269 | 0.0 | 1.54 Other | | 0.06022 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 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: 534530 ave 534530 max 534530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534530 Ave neighs/atom = 133.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977018297433, Press = -3.87864950571113 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11060.001 -11060.001 -11234.082 -11234.082 336.77114 336.77114 69767.252 69767.252 452.37259 452.37259 22000 -11056.337 -11056.337 -11229.106 -11229.106 334.23282 334.23282 69821.025 69821.025 120.67886 120.67886 Loop time of 26.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.455 hours/ns, 37.261 times CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.483 | 25.483 | 25.483 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097927 | 0.097927 | 0.097927 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52235 | 0.52235 | 0.52235 | 0.0 | 2.00 Other | | 0.04016 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 534688 ave 534688 max 534688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534688 Ave neighs/atom = 133.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875301705167, Press = -2.75404476522482 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11082.62 -11082.62 -11243.429 -11243.429 311.09517 311.09517 69650.133 69650.133 975.64984 975.64984 23000 -11077.132 -11077.132 -11239.474 -11239.474 314.06161 314.06161 69807.374 69807.374 -999.06588 -999.06588 Loop time of 25.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.372 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.858 | 24.858 | 24.858 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32176 | 0.32176 | 0.32176 | 0.0 | 1.27 Other | | 0.06023 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 535234 ave 535234 max 535234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535234 Ave neighs/atom = 133.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934954127575, Press = -2.50372143175873 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11077.132 -11077.132 -11239.474 -11239.474 314.06161 314.06161 69807.374 69807.374 -999.06588 -999.06588 24000 -11083.982 -11083.982 -11244.543 -11244.543 310.6177 310.6177 69678.517 69678.517 352.96139 352.96139 Loop time of 25.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.386 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 | 24.829 | 24.829 | 24.829 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088182 | 0.088182 | 0.088182 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43258 | 0.43258 | 0.43258 | 0.0 | 1.70 Other | | 0.0401 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 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: 534586 ave 534586 max 534586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534586 Ave neighs/atom = 133.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90134934434, Press = -1.56984112533398 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11083.982 -11083.982 -11244.543 -11244.543 310.6177 310.6177 69678.517 69678.517 352.96139 352.96139 25000 -11076.441 -11076.441 -11241.434 -11241.434 319.19092 319.19092 69577.888 69577.888 2394.4202 2394.4202 Loop time of 24.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.113 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09797 | 0.09797 | 0.09797 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31273 | 0.31273 | 0.31273 | 0.0 | 1.25 Other | | 0.1006 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 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: 535006 ave 535006 max 535006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535006 Ave neighs/atom = 133.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949543327853, Press = -2.05080935880608 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11076.441 -11076.441 -11241.434 -11241.434 319.19092 319.19092 69577.888 69577.888 2394.4202 2394.4202 26000 -11085.538 -11085.538 -11243.835 -11243.835 306.2357 306.2357 69778.497 69778.497 -1194.1237 -1194.1237 Loop time of 25.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.849 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03804 | 0.03804 | 0.03804 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28842 | 0.28842 | 0.28842 | 0.0 | 1.15 Other | | 0.02013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 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: 535390 ave 535390 max 535390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535390 Ave neighs/atom = 133.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895067889444, Press = -1.75291513563576 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11085.538 -11085.538 -11243.835 -11243.835 306.2357 306.2357 69778.497 69778.497 -1194.1237 -1194.1237 27000 -11078.457 -11078.457 -11239.856 -11239.856 312.23774 312.23774 69711.466 69711.466 357.20185 357.20185 Loop time of 23.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.238 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.557 | 22.557 | 22.557 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057854 | 0.057854 | 0.057854 | 0.0 | 0.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.47241 | 0.47241 | 0.47241 | 0.0 | 2.04 Other | | 0.04009 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 534866 ave 534866 max 534866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534866 Ave neighs/atom = 133.716 Neighbor list builds = 0 Dangerous builds = 0 69717.675341946 LAMMPS calculation completed