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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000372171 secs Initial system volume: 43771.275426841 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17694.795 -17694.795 -17835.99 -17835.99 273.15 273.15 43771.275 43771.275 3445.3771 3445.3771 1000 -17546.453 -17546.453 -17689.522 -17689.522 276.77662 276.77662 44460.861 44460.861 1938.4178 1938.4178 Loop time of 14.917 on 1 procs for 1000 steps with 4000 atoms Performance: 5.792 ns/day, 4.144 hours/ns, 67.038 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 | 14.461 | 14.461 | 14.461 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 1.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27766 | 0.27766 | 0.27766 | 0.0 | 1.86 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17546.453 -17546.453 -17689.522 -17689.522 276.77662 276.77662 44460.861 44460.861 1938.4178 1938.4178 2000 -17555.312 -17555.312 -17697.188 -17697.188 274.46833 274.46833 44462.419 44462.419 123.13599 123.13599 Loop time of 15.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 5.726 ns/day, 4.192 hours/ns, 66.269 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.544 | 14.544 | 14.544 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.79 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32716 | 0.32716 | 0.32716 | 0.0 | 2.17 Other | | 0.09995 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343722 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.9305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17555.312 -17555.312 -17697.188 -17697.188 274.46833 274.46833 44462.419 44462.419 123.13599 123.13599 3000 -17554.542 -17554.542 -17693.158 -17693.158 268.16344 268.16344 44484.402 44484.402 -45.983869 -45.983869 Loop time of 14.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.348 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.76 | 13.76 | 13.76 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078318 | 0.078318 | 0.078318 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33715 | 0.33715 | 0.33715 | 0.0 | 2.37 Other | | 0.03987 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343788 ave 343788 max 343788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343788 Ave neighs/atom = 85.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17554.542 -17554.542 -17693.158 -17693.158 268.16344 268.16344 44484.402 44484.402 -45.983869 -45.983869 4000 -17551.485 -17551.485 -17693.72 -17693.72 275.16471 275.16471 44474.326 44474.326 488.85232 488.85232 Loop time of 15.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.388 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 | 14.629 | 14.629 | 14.629 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2963 | 0.2963 | 0.2963 | 0.0 | 1.97 Other | | 0.01965 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343696 ave 343696 max 343696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343696 Ave neighs/atom = 85.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17551.485 -17551.485 -17693.72 -17693.72 275.16471 275.16471 44474.326 44474.326 488.85232 488.85232 5000 -17557.147 -17557.147 -17695.138 -17695.138 266.95406 266.95406 44451.015 44451.015 1227.6069 1227.6069 Loop time of 15.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.509 ns/day, 4.357 hours/ns, 63.760 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 | 15.228 | 15.228 | 15.228 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078298 | 0.078298 | 0.078298 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31723 | 0.31723 | 0.31723 | 0.0 | 2.02 Other | | 0.05992 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343718 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.9295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.880233129144, Press = -16.3102364862794 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17557.147 -17557.147 -17695.138 -17695.138 266.95406 266.95406 44451.015 44451.015 1227.6069 1227.6069 6000 -17550.774 -17550.774 -17693.164 -17693.164 275.46368 275.46368 44445.986 44445.986 1947.5147 1947.5147 Loop time of 15.2041 on 1 procs for 1000 steps with 4000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.772 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32127 | 0.32127 | 0.32127 | 0.0 | 2.11 Other | | 0.03975 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343716 ave 343716 max 343716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343716 Ave neighs/atom = 85.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796210454379, Press = -35.7980362229925 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17550.774 -17550.774 -17693.164 -17693.164 275.46368 275.46368 44445.986 44445.986 1947.5147 1947.5147 7000 -17556.714 -17556.714 -17697.94 -17697.94 273.21004 273.21004 44491.338 44491.338 -1210.5067 -1210.5067 Loop time of 13.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.954 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.335 | 13.335 | 13.335 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098248 | 0.098248 | 0.098248 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 2.98 Other | | 0.05009 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 00 0 0 0 0 0 0 FullNghs: 343612 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 85.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970373172273, Press = 16.8275336493013 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17536.005 -17536.005 -17687.272 -17687.272 292.63721 292.63721 44567.638 44567.638 -2562.3738 -2562.3738 8000 -17532.365 -17532.365 -17683.638 -17683.638 292.64863 292.64863 44463.057 44463.057 3091.0824 3091.0824 Loop time of 13.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 6.212 ns/day, 3.863 hours/ns, 71.901 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 | 13.491 | 13.491 | 13.491 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2833 | 0.2833 | 0.2833 | 0.0 | 2.04 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343670 ave 343670 max 343670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343670 Ave neighs/atom = 85.9175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927492973315, Press = 19.8851592702887 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17532.365 -17532.365 -17683.638 -17683.638 292.64863 292.64863 44463.057 44463.057 3091.0824 3091.0824 9000 -17532.113 -17532.113 -17683.481 -17683.481 292.83107 292.83107 44559.045 44559.045 -1555.6775 -1555.6775 Loop time of 15.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.026 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098835 | 0.098835 | 0.098835 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3821 | 0.3821 | 0.3821 | 0.0 | 2.52 Other | | 0.07991 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343674 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.9185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074744303151, Press = -0.222825370519088 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17532.113 -17532.113 -17683.481 -17683.481 292.83107 292.83107 44559.045 44559.045 -1555.6775 -1555.6775 10000 -17532.08 -17532.08 -17684.119 -17684.119 278.14882 278.14882 44463.891 44463.891 162.63172 162.63172 Loop time of 14.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.050 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.158 | 14.158 | 14.158 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078343 | 0.078343 | 0.078343 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41869 | 0.41869 | 0.41869 | 0.0 | 2.85 Other | | 0.03982 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343750 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.9375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587243609345, Press = 0.797202345754668 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17554.073 -17554.073 -17697.852 -17697.852 278.14882 278.14882 44463.891 44463.891 162.63172 162.63172 11000 -17552.781 -17552.781 -17693.556 -17693.556 272.33848 272.33848 44453.86 44453.86 1375.2368 1375.2368 Loop time of 14.972 on 1 procs for 1000 steps with 4000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.791 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.522 | 14.522 | 14.522 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078919 | 0.078919 | 0.078919 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31115 | 0.31115 | 0.31115 | 0.0 | 2.08 Other | | 0.05971 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343728 ave 343728 max 343728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343728 Ave neighs/atom = 85.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536291273283, Press = -4.70843453786764 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17552.781 -17552.781 -17693.556 -17693.556 272.33848 272.33848 44453.86 44453.86 1375.2368 1375.2368 12000 -17555.27 -17555.27 -17696.664 -17696.664 273.53711 273.53711 44495.725 44495.725 -1171.3777 -1171.3777 Loop time of 14.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.823 ns/day, 4.121 hours/ns, 67.400 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 | 14.329 | 14.329 | 14.329 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1382 | 0.1382 | 0.1382 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31987 | 0.31987 | 0.31987 | 0.0 | 2.16 Other | | 0.04968 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343726 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350836421515, Press = -9.08546961309841 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17555.27 -17555.27 -17696.664 -17696.664 273.53711 273.53711 44495.725 44495.725 -1171.3777 -1171.3777 13000 -17557.112 -17557.112 -17696.84 -17696.84 270.31239 270.31239 44533.517 44533.517 -3085.5463 -3085.5463 Loop time of 14.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 5.813 ns/day, 4.129 hours/ns, 67.279 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 | 14.303 | 14.303 | 14.303 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089009 | 0.089009 | 0.089009 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43175 | 0.43175 | 0.43175 | 0.0 | 2.90 Other | | 0.03971 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343754 ave 343754 max 343754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343754 Ave neighs/atom = 85.9385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.279683537536, Press = -2.74118211500363 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17557.112 -17557.112 -17696.84 -17696.84 270.31239 270.31239 44533.517 44533.517 -3085.5463 -3085.5463 14000 -17552.725 -17552.725 -17693.661 -17693.661 272.64979 272.64979 44484.735 44484.735 -162.22991 -162.22991 Loop time of 14.1805 on 1 procs for 1000 steps with 4000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.520 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45915 | 0.45915 | 0.45915 | 0.0 | 3.24 Other | | 0.05965 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343726 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069575297888, Press = 4.70235607691549 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal Pometal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17573.932 -17573.932 -17707.011 -17707.011 257.45038 257.45038 44453.147 44453.147 -1329.8649 -1329.8649 15000 -17576.675 -17576.675 -17707.738 -17707.738 253.55064 253.55064 44439.677 44439.677 -858.41487 -858.41487 Loop time of 14.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.706 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.927 | 13.927 | 13.927 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098183 | 0.098183 | 0.098183 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28122 | 0.28122 | 0.28122 | 0.0 | 1.96 Other | | 0.03953 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343818 ave 343818 max 343818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343818 Ave neighs/atom = 85.9545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108863644705, Press = 1.18279573801938 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17576.675 -17576.675 -17707.738 -17707.738 253.55064 253.55064 44439.677 44439.677 -858.41487 -858.41487 16000 -17574.507 -17574.507 -17704.042 -17704.042 250.59479 250.59479 44459.711 44459.711 -1200.5508 -1200.5508 Loop time of 15.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.616 ns/day, 4.273 hours/ns, 65.003 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.735 | 14.735 | 14.735 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057954 | 0.057954 | 0.057954 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55141 | 0.55141 | 0.55141 | 0.0 | 3.58 Other | | 0.03968 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343772 ave 343772 max 343772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343772 Ave neighs/atom = 85.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.130824836724, Press = 3.01794448440626 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17574.507 -17574.507 -17704.042 -17704.042 250.59479 250.59479 44459.711 44459.711 -1200.5508 -1200.5508 17000 -17573.528 -17573.528 -17703.838 -17703.838 252.09346 252.09346 44492.528 44492.528 -2763.5965 -2763.5965 Loop time of 14.7639 on 1 procs for 1000 steps with 4000 atoms Performance: 5.852 ns/day, 4.101 hours/ns, 67.733 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.264 | 14.264 | 14.264 |13.287 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078039 | 0.078039 | 0.078039 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3606 | 0.3606 | 0.3606 | 0.0 | 2.62 Other | | 0.03996 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343714 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.9285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046442621367, Press = -1.32406720428505 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17555.394 -17555.394 -17696.446 -17696.446 272.87374 272.87374 44485.961 44485.961 -647.73331 -647.73331 18000 -17552.388 -17552.388 -17696.671 -17696.671 279.12499 279.12499 44496.084 44496.084 -1215.479 -1215.479 Loop time of 13.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 6.460 ns/day, 3.715 hours/ns, 74.768 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.961 | 12.961 | 12.961 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077963 | 0.077963 | 0.077963 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25533 | 0.25533 | 0.25533 | 0.0 | 1.91 Other | | 0.08005 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343728 ave 343728 max 343728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343728 Ave neighs/atom = 85.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039950668032, Press = 1.99151917687798 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17552.388 -17552.388 -17696.671 -17696.671 279.12499 279.12499 44496.084 44496.084 -1215.479 -1215.479 19000 -17554.306 -17554.306 -17695.869 -17695.869 273.86424 273.86424 44448.262 44448.262 1159.2301 1159.2301 Loop time of 12.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.595 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057824 | 0.057824 | 0.057824 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28923 | 0.28923 | 0.28923 | 0.0 | 2.33 Other | | 0.03975 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343732 ave 343732 max 343732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343732 Ave neighs/atom = 85.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921539396251, Press = 1.13772243013502 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17554.306 -17554.306 -17695.869 -17695.869 273.86424 273.86424 44448.262 44448.262 1159.2301 1159.2301 20000 -17555.33 -17555.33 -17695.459 -17695.459 271.08857 271.08857 44435.241 44435.241 1890.8115 1890.8115 Loop time of 12.6042 on 1 procs for 1000 steps with 4000 atoms Performance: 6.855 ns/day, 3.501 hours/ns, 79.338 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057502 | 0.057502 | 0.057502 | 0.0 | 0.46 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 2.38 Other | | 0.03956 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343754 ave 343754 max 343754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343754 Ave neighs/atom = 85.9385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914468271833, Press = -2.20120408307707 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17555.33 -17555.33 -17695.459 -17695.459 271.08857 271.08857 44435.241 44435.241 1890.8115 1890.8115 21000 -17553.76 -17553.76 -17695.584 -17695.584 274.36756 274.36756 44487.021 44487.021 -493.29037 -493.29037 Loop time of 12.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.182 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31007 | 0.31007 | 0.31007 | 0.0 | 2.46 Other | | 0.07963 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343794 ave 343794 max 343794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343794 Ave neighs/atom = 85.9485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881596855849, Press = -3.57510977862915 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17553.76 -17553.76 -17695.584 -17695.584 274.36756 274.36756 44487.021 44487.021 -493.29037 -493.29037 22000 -17555.667 -17555.667 -17696.442 -17696.442 272.33933 272.33933 44498.687 44498.687 -1288.6694 -1288.6694 Loop time of 12.6792 on 1 procs for 1000 steps with 4000 atoms Performance: 6.814 ns/day, 3.522 hours/ns, 78.869 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077835 | 0.077835 | 0.077835 | 0.0 | 0.61 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24035 | 0.24035 | 0.24035 | 0.0 | 1.90 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343720 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 85.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874406703619, Press = -1.55738632064204 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17555.667 -17555.667 -17696.442 -17696.442 272.33933 272.33933 44498.687 44498.687 -1288.6694 -1288.6694 23000 -17551.348 -17551.348 -17691.437 -17691.437 271.01318 271.01318 44478.218 44478.218 556.14341 556.14341 Loop time of 12.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.360 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 | 12.201 | 12.201 | 12.201 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037425 | 0.037425 | 0.037425 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3229 | 0.3229 | 0.3229 | 0.0 | 2.56 Other | | 0.03956 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343738 ave 343738 max 343738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343738 Ave neighs/atom = 85.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859061670382, Press = 0.39626450242635 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17551.348 -17551.348 -17691.437 -17691.437 271.01318 271.01318 44478.218 44478.218 556.14341 556.14341 24000 -17555.104 -17555.104 -17696.85 -17696.85 274.21736 274.21736 44452.098 44452.098 888.47525 888.47525 Loop time of 12.7694 on 1 procs for 1000 steps with 4000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.312 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 0.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26326 | 0.26326 | 0.26326 | 0.0 | 2.06 Other | | 0.03988 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343728 ave 343728 max 343728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343728 Ave neighs/atom = 85.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884218156028, Press = -1.31241937355943 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17555.104 -17555.104 -17696.85 -17696.85 274.21736 274.21736 44452.098 44452.098 888.47525 888.47525 25000 -17548.827 -17548.827 -17695.26 -17695.26 283.28396 283.28396 44507.404 44507.404 -1311.8223 -1311.8223 Loop time of 12.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.467 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.341 | 0.341 | 0.341 | 0.0 | 2.68 Other | | 0.01972 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343744 ave 343744 max 343744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343744 Ave neighs/atom = 85.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968181860647, Press = -2.3382248807891 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17548.827 -17548.827 -17695.26 -17695.26 283.28396 283.28396 44507.404 44507.404 -1311.8223 -1311.8223 26000 -17557.147 -17557.147 -17697.801 -17697.801 272.10457 272.10457 44505.966 44505.966 -1903.8158 -1903.8158 Loop time of 12.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.117 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.301 | 12.301 | 12.301 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058125 | 0.058125 | 0.058125 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 2.67 Other | | 0.1 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343694 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.9235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003043489994, Press = -0.615782391504265 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17557.147 -17557.147 -17697.801 -17697.801 272.10457 272.10457 44505.966 44505.966 -1903. 27000 -17513.065 -17513.065 -17672.692 -17672.692 308.80984 308.80984 44555.956 44555.956 831.07162 831.07162 Loop time of 12.4843 on 1 procs for 1000 steps with 4000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.101 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33925 | 0.33925 | 0.33925 | 0.0 | 2.72 Other | | 0.05949 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343454 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 85.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664145206405, Press = 1.30217908676844 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17513.065 -17513.065 -17672.692 -17672.692 308.80984 308.80984 44555.956 44555.956 831.07162 831.07162 28000 -17506.205 -17506.205 -17669.602 -17669.602 316.10191 316.10191 44589.896 44589.896 -100.09708 -100.09708 Loop time of 12.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 6.823 ns/day, 3.518 hours/ns, 78.967 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057779 | 0.057779 | 0.057779 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31074 | 0.31074 | 0.31074 | 0.0 | 2.45 Other | | 0.03932 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343540 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 85.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793743436129, Press = 0.661867688793311 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17506.205 -17506.205 -17669.602 -17669.602 316.10191 316.10191 44589.896 44589.896 -100.09708 -100.09708 29000 -17512.045 -17512.045 -17673.801 -17673.801 312.92779 312.92779 44557.587 44557.587 741.21388 741.21388 Loop time of 12.057 on 1 procs for 1000 steps with 4000 atoms Performance: 7.166 ns/day, 3.349 hours/ns, 82.939 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057833 | 0.057833 | 0.057833 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32145 | 0.32145 | 0.32145 | 0.0 | 2.67 Other | | 0.03961 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343454 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 85.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828173561224, Press = 1.36871191190612 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17512.045 -17512.045 -17673.801 -17673.801 312.92779 312.92779 44557.587 44557.587 741.21388 741.21388 30000 -17506.338 -17506.338 -17670.529 -17670.529 317.63875 317.63875 44604.008 44604.008 -945.78699 -945.78699 Loop time of 12.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.772 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077677 | 0.077677 | 0.077677 | 0.0 | 0.64 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27493 | 0.27493 | 0.27493 | 0.0 | 2.25 Other | | 0.01928 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343530 ave 343530 max 343530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343530 Ave neighs/atom = 85.8825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92432693602, Press = 3.42206442479269 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17506.338 -17506.338 -17670.529 -17670.529 317.63875 317.63875 44604.008 44604.008 -945.78699 -945.78699 31000 -17513.562 -17513.562 -17676.36 -17676.36 314.94553 314.94553 44598.277 44598.277 -1766.5106 -1766.5106 Loop time of 12.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 7.190 ns/day, 3.338 hours/ns, 83.220 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29107 | 0.29107 | 0.29107 | 0.0 | 2.42 Other | | 0.03954 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343450 ave 343450 max 343450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343450 Ave neighs/atom = 85.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974653278937, Press = -0.785981651077572 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17513.562 -17513.562 -17676.36 -17676.36 314.94553 314.94553 44598.277 44598.277 -1766.5106 -1766.5106 32000 -17508.861 -17508.861 -17670.563 -17670.563 312.82408 312.82408 44575.427 44575.427 426.47945 426.47945 Loop time of 12.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.135 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077782 | 0.077782 | 0.077782 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36063 | 0.36063 | 0.36063 | 0.0 | 2.85 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995700996395, Press = -0.231228725147647 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17508.861 -17508.861 -17670.563 -17670.563 312.82408 312.82408 44575.427 44575.427 426.47945 426.47945 33000 -17513.846 -17513.846 -17676.441 -17676.441 314.55199 314.55199 44545.929 44545.929 607.82812 607.82812 Loop time of 10.3297 on 1 procs for 1000 steps with 4000 atoms Performance: 8.364 ns/day, 2.869 hours/ns, 96.808 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17972 | 0.17972 | 0.17972 | 0.0 | 1.74 Other | | 0.03938 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343496 ave 343496 max 343496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343496 Ave neighs/atom = 85.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04885312675, Press = 1.99755866037208 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.846 -17513.846 -17676.441 -17676.441 314.55199 314.55199 44545.929 44545.929 607.82812 607.82812 34000 -17505.213 -17505.213 -17668.66 -17668.66 316.20076 316.20076 44642.335 44642.335 -2421.1258 -2421.1258 Loop time of 12.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.623 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078297 | 0.078297 | 0.078297 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30122 | 0.30122 | 0.30122 | 0.0 | 2.43 Other | | 0.05977 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343566 ave 343566 max 343566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343566 Ave neighs/atom = 85.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097106736296, Press = 1.00709689053698 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17505.213 -17505.213 -17668.66 -17668.66 316.20076 316.20076 44642.335 44642.335 -2421.1258 -2421.1258 35000 -17512.096 -17512.096 -17676.328 -17676.328 317.718 317.718 44564.759 44564.759 -95.938637 -95.938637 Loop time of 12.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.657 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 | 12.269 | 12.269 | 12.269 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077838 | 0.077838 | 0.077838 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.73 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343462 ave 343462 max 343462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343462 Ave neighs/atom = 85.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139393046498, Press = -0.366319872625842 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.096 -17512.096 -17676.328 -17676.328 317.718 317.718 44564.759 44564.759 -95.938637 -95.938637 36000 -17510.804 -17510.804 -17674.574 -17674.574 316.82442 316.82442 44572.601 44572.601 -202.66501 -202.66501 Loop time of 12.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.026 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077744 | 0.077744 | 0.077744 | 0.0 | 0.61 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 1.74 Other | | 0.03955 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165268067295, Press = 0.91435307872663 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17510.804 -17510.804 -17674.574 -17674.574 316.82442 316.82442 44572.601 44572.601 -202.66501 -202.66501 37000 -17510.42 -17510.42 -17672.598 -17672.598 313.74373 313.74373 44572.085 44572.085 214.85336 214.85336 Loop time of 10.3086 on 1 procs for 1000 steps with 4000 atoms Performance: 8.381 ns/day, 2.864 hours/ns, 97.006 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9249 | 9.9249 | 9.9249 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29657 | 0.29657 | 0.29657 | 0.0 | 2.88 Other | | 0.01941 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158909403255, Press = 1.26788196370686 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17510.42 -17510.42 -17672.598 -17672.598 313.74373 313.74373 44572.085 44572.085 214.85336 214.85336 38000 -17517.864 -17517.864 -17677.475 -17677.475 308.77767 308.77767 44584.15 44584.15 -1361.7595 -1361.7595 Loop time of 11.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 7.247 ns/day, 3.312 hours/ns, 83.877 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 3.03 Other | | 0.01981 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343504 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121073373699, Press = 0.899101816103671 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.864 -17517.864 -17677.475 -17677.475 308.77767 308.77767 44584.15 44584.15 -1361.7595 -1361.7595 39000 -17510.047 -17510.047 -17671.747 -17671.747 312.82085 312.82085 44576.959 44576.959 33.207215 33.207215 Loop time of 12.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 7.004 ns/day, 3.427 hours/ns, 81.065 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078536 | 0.078536 | 0.078536 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3011 | 0.3011 | 0.3011 | 0.0 | 2.44 Other | | 0.05963 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343516 ave 343516 max 343516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343516 Ave neighs/atom = 85.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.092437325556, Press = -0.554002010154252 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17510.047 -17510.047 -17671.747 -17671.747 312.82085 312.82085 44576.959 44576.959 33.207215 33.207215 40000 -17514.788 -17514.788 -17676.013 -17676.013 311.9006 311.9006 44503.018 44503.018 2777.2536 2777.2536 Loop time of 12.5967 on 1 procs for 1000 steps with 4000 atoms Performance: 6.859 ns/day, 3.499 hours/ns, 79.386 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.278 | 12.278 | 12.278 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 1.91 Other | | 0.04018 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343580 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07854129384, Press = 0.643432005886321 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17514.788 -17514.788 -17676.013 -17676.013 311.9006 311.9006 44503.018 44503.018 2777.2536 2777.2536 41000 -17514.776 -17514.776 -17674.129 -17674.129 308.27853 308.27853 44571.306 44571.306 -127.13884 -127.13884 Loop time of 12.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.124 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 | 12.229 | 12.229 | 12.229 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07805 | 0.07805 | 0.07805 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 2.38 Other | | 0.03104 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343604 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.084420449326, Press = 1.34228979633967 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.776 -17514.776 -17674.129 -17674.129 308.27853 308.27853 44571.306 44571.306 -127.13884 -127.13884 42000 -17510.318 -17510.318 -17673.503 -17673.503 315.69255 315.69255 44592.692 44592.692 -919.96508 -919.96508 Loop time of 11.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 7.534 ns/day, 3.185 hours/ns, 87.202 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074296 | 0.074296 | 0.074296 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24694 | 0.24694 | 0.24694 | 0.0 | 2.15 Other | | 0.0224 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343532 ave 343532 max 343532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343532 Ave neighs/atom = 85.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025622460657, Press = -0.841701387578069 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17510.318 -17510.318 -17673.503 -17673.503 315.69255 315.69255 44592.692 44592.692 -919.96508 -919.96508 43000 -17512.714 -17512.714 -17675.945 -17675.945 315.78097 315.78097 44527.541 44527.541 1757.8445 1757.8445 Loop time of 13.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.571 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.211 | 13.211 | 13.211 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39109 | 0.39109 | 0.39109 | 0.0 | 2.84 Other | | 0.03975 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343524 ave 343524 max 343524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343524 Ave neighs/atom = 85.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009297094711, Press = 0.97434265925418 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.714 -17512.714 -17675.945 -17675.945 315.78097 315.78097 44527.541 44527.541 1757.8445 1757.8445 44000 -17509.036 -17509.036 -17669.616 -17669.616 310.65321 310.65321 44638.382 44638.382 -2528.9109 -2528.9109 Loop time of 15.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.511 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 | 14.576 | 14.576 | 14.576 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 2.27 Other | | 0.03967 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343582 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01036928454, Press = 1.50089358093935 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17509.036 -17509.036 -17669.616 -17669.616 310.65321 310.65321 44638.382 44638.382 -2528.9109 -2528.9109 45000 -17514.777 -17514.777 -17672.32 -17672.32 304.77896 304.77896 44576.568 44576.568 -61.957774 -61.957774 Loop time of 14.8172 on 1 procs for 1000 steps with 4000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.489 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 | 14.229 | 14.229 | 14.229 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 2.70 Other | | 0.1095 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343458 ave 343458 max 343458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343458 Ave neighs/atom = 85.8645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965916879945, Press = -0.995330789684003 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.777 -17514.777 -17672.32 -17672.32 304.77896 304.77896 44576.568 44576.568 -61.957774 -61.957774 46000 -17513.599 -17513.599 -17673.541 -17673.541 309.41814 309.41814 44532.476 44532.476 1816.9221 1816.9221 Loop time of 14.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.455 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 | 14.038 | 14.038 | 14.038 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 0.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35174 | 0.35174 | 0.35174 | 0.0 | 2.41 Other | | 0.07955 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343500 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969034003621, Press = 0.383110742629813 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17513.599 -17513.599 -17673.541 -17673.541 309.41814 309.41814 44532.476 44532.476 1816.9221 1816.9221 47000 -17511.552 -17511.552 -17675.607 -17675.607 317.37534 317.37534 44594.323 44594.323 -1271.3511 -1271.3511 Loop time of 14.214 on 1 procs for 1000 steps with 4000 atoms Performance: 6.079 ns/day, 3.948 hours/ns, 70.353 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077591 | 0.077591 | 0.077591 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36096 | 0.36096 | 0.36096 | 0.0 | 2.54 Other | | 0.07931 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 85.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954210213608, Press = 0.806181244539575 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17511.552 -17511.552 -17675.607 -17675.607 317.37534 317.37534 44594.323 44594.323 -1271.3511 -1271.3511 48000 -17506.5 -17506.5 -17671.458 -17671.458 319.12372 319.12372 44580.315 44580.315 12.163454 12.163454 Loop time of 14.872 on 1 procs for 1000 steps with 4000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.240 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 | 14.227 | 14.227 | 14.227 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094002 | 0.094002 | 0.094002 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49185 | 0.49185 | 0.49185 | 0.0 | 3.31 Other | | 0.05945 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343506 ave 343506 max 343506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343506 Ave neighs/atom = 85.8765 Neighbor list builds = 0 Dangerous builds = 0 44571.9214700823 LAMMPS calculation completed