LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499858 40.499858 40.499858) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 66429.4275360972 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13261.013 -13261.013 -13412.545 -13412.545 293.15 293.15 66429.428 66429.428 2436.4767 2436.4767 1000 -13095.216 -13095.216 -13248.569 -13248.569 296.67156 296.67156 67552.938 67552.938 -1078.453 -1078.453 Loop time of 66.906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.585 hours/ns, 14.946 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.64 | 66.64 | 66.64 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 0.07 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.19909 | 0.19909 | 0.19909 | 0.0 | 0.30 Other | | 0.0183 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13095.216 -13095.216 -13248.569 -13248.569 296.67156 296.67156 67552.938 67552.938 -1078.453 -1078.453 2000 -13108.961 -13108.961 -13257.593 -13257.593 287.53946 287.53946 67322.544 67322.544 591.30056 591.30056 Loop time of 69.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.305 hours/ns, 14.389 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.151 | 69.151 | 69.151 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049743 | 0.049743 | 0.049743 | 0.0 | 0.07 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.36 Other | | 0.04517 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214724.0 ave 214724 max 214724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214724 Ave neighs/atom = 53.681000 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13108.961 -13108.961 -13257.593 -13257.593 287.53946 287.53946 67322.544 67322.544 591.30056 591.30056 3000 -13103.402 -13103.402 -13252.87 -13252.87 289.1542 289.1542 67436.64 67436.64 -264.42645 -264.42645 Loop time of 72.0628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.017 hours/ns, 13.877 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.758 | 71.758 | 71.758 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031441 | 0.031441 | 0.031441 | 0.0 | 0.04 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.35 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215072.0 ave 215072 max 215072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215072 Ave neighs/atom = 53.768000 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.402 -13103.402 -13252.87 -13252.87 289.1542 289.1542 67436.64 67436.64 -264.42645 -264.42645 4000 -13104.056 -13104.056 -13256.968 -13256.968 295.82008 295.82008 67371.689 67371.689 241.12322 241.12322 Loop time of 64.232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.941 | 63.941 | 63.941 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030237 | 0.030237 | 0.030237 | 0.0 | 0.05 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.32 Other | | 0.05867 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215004.0 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 53.751000 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13104.056 -13104.056 -13256.968 -13256.968 295.82008 333.90293 67544.344 67544.344 -131.33667 -131.33667 5000 -13063.124 -13063.124 -13232.456 -13232.456 327.58322 327.58322 67481.067 67481.067 482.92758 482.92758 Loop time of 68.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.070 hours/ns, 14.567 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.309 | 68.309 | 68.309 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049507 | 0.049507 | 0.049507 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.27315 | 0.27315 | 0.27315 | 0.0 | 0.40 Other | | 0.01881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036.00 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214412.0 ave 214412 max 214412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214412 Ave neighs/atom = 53.603000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.000617457772, Press = -89.5970939222295 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13063.124 -13063.124 -13232.456 -13232.456 327.58322 327.58322 67481.067 67481.067 482.92758 482.92758 6000 -13060.49 -13060.49 -13231.194 -13231.194 330.23812 330.23812 67453.278 67453.278 834.62409 834.62409 Loop time of 72.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.036 hours/ns, 13.864 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.799 | 71.799 | 71.799 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 0.04 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.25942 | 0.25942 | 0.25942 | 0.0 | 0.36 Other | | 0.03953 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214404.0 ave 214404 max 214404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214404 Ave neighs/atom = 53.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702506694224, Press = 27.7343597632407 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13060.49 -13060.49 -13231.194 -13231.194 330.23812 330.23812 67453.278 67453.278 834.62409 834.62409 7000 -13062.117 -13062.117 -13234.2 -13234.2 332.90588 332.90588 67578.814 67578.814 -438.60131 -438.60131 Loop time of 72.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 69.053 | 69.053 | 69.053 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.18902 | 0.18902 | 0.18902 | 0.0 | 0.27 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077.00 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215074.0 ave 215074 max 215074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215074 Ave neighs/atom = 53.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173884996841, Press = 26.1996598800033 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13105.931 -13105.931 -13258.278 -13258.278 294.72458 294.72458 67432.202 67432.202 -390.85528 -390.85528 8000 -13102.904 -13102.904 -13255.54 -13255.54 295.28344 295.28344 67408.305 67408.305 -46.477597 -46.477597 Loop time of 70.7698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.658 hours/ns, 14.130 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.449 | 70.449 | 70.449 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029172 | 0.029172 | 0.029172 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26846 | 0.26846 | 0.26846 | 0.0 | 0.38 Other | | 0.0236 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012.00 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214918.0 ave 214918 max 214918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214918 Ave neighs/atom = 53.729500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788007047135, Press = -4.46663701040415 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13102.904 -13102.904 -13255.54 -13255.54 295.28344 295.28344 67408.305 67408.305 -46.477597 -46.477597 9000 -13110.242 -13110.242 -13258.067 -13258.067 285.97591 285.97591 67360.622 67360.622 196.37306 196.37306 Loop time of 67.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.693 hours/ns, 14.860 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.059 | 67.059 | 67.059 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 0.28 Other | | 0.0184 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214988.0 ave 214988 max 214988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214988 Ave neighs/atom = 53.747000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.525090138588, Press = 7.36183792898456 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13110.242 -13110.242 -13258.067 -13258.067 285.97591 285.97591 67360.622 67360.622 196.37306 196.37306 10000 -13100.664 -13100.664 -13255.401 -13255.401 299.3502 299.3502 67443.355 67443.355 -347.35263 -347.35263 Loop time of 67.075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.632 hours/ns, 14.909 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.786 | 66.786 | 66.786 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.2399 | 0.2399 | 0.2399 | 0.0 | 0.36 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214978.0 ave 214978 max 214978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214978 Ave neighs/atom = 53.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588052271694, Press = -0.558832117447542 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13100.664 -13100.664 -13255.401 -13255.401 299.3502 299.3502 67443.355 67443.355 -347.35263 -347.35263 11000 -13104.981 -13104.981 -13255.048 -13255.048 290.31395 290.31395 67362.582 67362.582 392.42464 392.42464 Loop time of 67.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.823 hours/ns, 14.758 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.484 | 67.484 | 67.484 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02975 | 0.02975 | 0.02975 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.22903 | 0.22903 | 0.22903 | 0.0 | 0.34 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214932.0 ave 214932 max 214932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214932 Ave neighs/atom = 53.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674237068094, Press = 4.74373257342116 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13104.981 -13104.981 -13255.048 -13255.048 290.31395 290.31395 67362.582 67362.582 392.42464 392.42464 12000 -13101.95 -13101.95 -13252.996 -13252.996 292.20994 292.20994 67464.515 67464.515 -486.65885 -486.65885 Loop time of 67.261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.684 hours/ns, 14.867 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.004 | 67.004 | 67.004 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049148 | 0.049148 | 0.049148 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1891 | 0.1891 | 0.1891 | 0.0 | 0.28 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215036.0 ave 215036 max 215036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215036 Ave neighs/atom = 53.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749784274187, Press = -1.81306830840281 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13101.95 -13101.95 -13252.996 -13252.996 292.20994 292.20994 67464.515 67464.515 -486.65885 -486.65885 13000 -13103.907 -13103.907 -13254.46 -13254.46 291.25349 291.25349 67324.651 67324.651 781.3183 781.3183 Loop time of 70.6293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.619 hours/ns, 14.158 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.312 | 70.312 | 70.312 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049118 | 0.049118 | 0.049118 | 0.0 | 0.07 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.2491 | 0.2491 | 0.2491 | 0.0 | 0.35 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214868.0 ave 214868 max 214868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214868 Ave neighs/atom = 53.717000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796814483045, Press = 3.7586778418404 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13103.907 -13103.907 -13254.46 -13254.46 291.25349 291.25349 67324.651 67324.651 781.3183 781.3183 14000 -13103.002 -13103.002 -13253.306 -13253.306 290.77245 290.77245 67485.659 67485.659 -728.75158 -728.75158 Loop time of 68.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.097 hours/ns, 14.546 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.429 | 68.429 | 68.429 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090795 | 0.090795 | 0.090795 | 0.0 | 0.13 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.19032 | 0.19032 | 0.19032 | 0.0 | 0.28 Other | | 0.03868 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4078.00 ave 4078 max 4078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215014.0 ave 215014 max 215014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215014 Ave neighs/atom = 53.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122260638135, Press = -1.06694817631472 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13103.002 -13103.002 -13253.306 -13253.306 290.77245 290.77245 67485.659 67485.659 -728.75158 -728.75158 15000 -13104.118 -13104.118 -13256.413 -13256.413 294.62528 294.62528 67258.295 67258.295 1342.4388 1342.4388 Loop time of 68.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.015 hours/ns, 14.608 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.172 | 68.172 | 68.172 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.19404 | 0.19404 | 0.19404 | 0.0 | 0.28 Other | | 0.05888 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4025.00 ave 4025 max 4025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214906.0 ave 214906 max 214906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214906 Ave neighs/atom = 53.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198907526994, Press = 2.99746709981381 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13104.118 -13104.118 -13256.413 -13256.413 294.62528 294.62528 67258.295 67258.295 1342.4388 1342.4388 16000 -13102.983 -13102.983 -13255.918 -13255.918 295.8615 295.8615 67559.632 67559.632 -1486.1476 -1486.1476 Loop time of 65.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.295 hours/ns, 15.184 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.603 | 65.603 | 65.603 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049897 | 0.049897 | 0.049897 | 0.0 | 0.08 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.18882 | 0.18882 | 0.18882 | 0.0 | 0.29 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215076.0 ave 215076 max 215076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215076 Ave neighs/atom = 53.769000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39710953701, Press = 0.105657855994353 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13102.983 -13102.983 -13255.918 -13255.918 295.8615 295.8615 67559.632 67559.632 -1486.1476 -1486.1476 17000 -13106.974 -13106.974 -13257.491 -13257.491 291.1854 291.1854 67331.209 67331.209 598.89785 598.89785 Loop time of 66.3695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.132 | 66.132 | 66.132 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049381 | 0.049381 | 0.049381 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 0.26 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214862.0 ave 214862 max 214862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214862 Ave neighs/atom = 53.715500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475840317116, Press = 0.984130517202095 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13106.974 -13106.974 -13257.491 -13257.491 291.1854 291.1854 67331.209 67331.209 598.89785 598.89785 18000 -13097.877 -13097.877 -13251.586 -13251.586 297.36062 297.36062 67456.755 67456.755 -319.1142 -319.1142 Loop time of 66.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.583 hours/ns, 14.948 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.599 | 66.599 | 66.599 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070367 | 0.070367 | 0.070367 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.28 Other | | 0.03892 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215082.0 ave 215082 max 215082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215082 Ave neighs/atom = 53.770500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494775208571, Press = 1.48923309759374 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13097.877 -13097.877 -13251.586 -13251.586 297.36062 297.36062 67456.755 67456.755 -319.1142 -319.1142 19000 -13107.665 -13107.665 -13258.973 -13258.973 292.71486 292.71486 67348.278 67348.278 340.09149 340.09149 Loop time of 60.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.850 hours/ns, 16.485 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.375 | 60.375 | 60.375 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049485 | 0.049485 | 0.049485 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2165 | 0.2165 | 0.2165 | 0.0 | 0.36 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214886.0 ave 214886 max 214886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214886 Ave neighs/atom = 53.721500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.58533761002, Press = 0.531060768768189 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13107.665 -13107.665 -13258.973 -13258.973 292.71486 292.71486 67348.278 67348.278 340.09149 340.09149 20000 -13105.813 -13105.813 -13256.591 -13256.591 291.6896 291.6896 67480.992 67480.992 -793.15181 -793.15181 Loop time of 63.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.562 hours/ns, 15.817 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.988 | 62.988 | 62.988 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029646 | 0.029646 | 0.029646 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 0.30 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050.00 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215062.0 ave 215062 max 215062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215062 Ave neighs/atom = 53.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488229314792, Press = 1.5640332978364 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13105.813 -13105.813 -13256.591 -13256.591 291.6896 291.6896 67480.992 67480.992 -793.15181 -793.15181 21000 -13104.465 -13104.465 -13257.026 -13257.026 295.1389 295.1389 67293.099 67293.099 980.46205 980.46205 Loop time of 58.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.254 hours/ns, 17.090 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.295 | 58.295 | 58.295 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 0.05 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.29 Other | | 0.01861 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4084.00 ave 4084 max 4084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214956.0 ave 214956 max 214956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214956 Ave neighs/atom = 53.739000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424382833069, Press = -1.15274962180374 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13104.465 -13104.465 -13257.026 -13257.026 295.1389 295.1389 67293.099 67293.099 980.46205 980.46205 22000 -13104.913 -13104.913 -13256.276 -13256.276 292.82259 292.82259 67460.694 67460.694 -591.49402 -591.49402 Loop time of 58.7051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.307 hours/ns, 17.034 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.445 | 58.445 | 58.445 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.32 Other | | 0.0187 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215066.0 ave 215066 max 215066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215066 Ave neighs/atom = 53.766500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386679361415, Press = 2.34326720307037 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13104.913 -13104.913 -13256.276 -13256.276 292.82259 292.82259 67460.694 67460.694 -591.49402 -591.49402 23000 -13102.161 -13102.161 -13257.481 -13257.481 300.47745 300.47745 67375.919 67375.919 224.93718 224.93718 Loop time of 67.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.757 hours/ns, 14.809 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.153 | 67.153 | 67.153 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.3239 | 0.3239 | 0.3239 | 0.0 | 0.48 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070.00 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214964.0 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 53.741000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426995677974, Press = -0.72553219272696 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13102.161 -13102.161 -13257.481 -13257.481 300.47745 300.47745 67375.919 67375.919 224.93718 224.93718 24000 -13105.242 -13105.242 -13256.079 -13256.079 291.8031 291.8031 67405.084 67405.084 -58.75828 -58.75828 Loop time of 74.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.674 hours/ns, 13.436 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.17 | 74.17 | 74.17 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18812 | 0.18812 | 0.18812 | 0.0 | 0.25 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086.00 ave 4086 max 4086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215032.0 ave 215032 max 215032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215032 Ave neighs/atom = 53.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402815115349, Press = 1.33891179247452 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13105.242 -13105.242 -13256.079 -13256.079 291.8031 291.8031 67405.084 67405.084 -58.75828 -58.75828 25000 -13100.612 -13100.612 -13255.022 -13255.022 298.71639 298.71639 67409.2 67409.2 -33.250289 -33.250289 Loop time of 74.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.691 hours/ns, 13.425 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.24 | 74.24 | 74.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20021 | 0.20021 | 0.20021 | 0.0 | 0.27 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215046.0 ave 215046 max 215046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215046 Ave neighs/atom = 53.761500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47581745258, Press = 0.067426579443591 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13100.612 -13100.612 -13255.022 -13255.022 298.71639 298.71639 67409.2 67409.2 -33.250289 -33.250289 26000 -13102.644 -13102.644 -13256.71 -13256.71 298.05065 298.05065 67400.468 67400.468 5.7503306 5.7503306 Loop time of 73.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.531 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.596 | 73.596 | 73.596 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032134 | 0.032134 | 0.032134 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.23575 | 0.23575 | 0.23575 | 0.0 | 0.32 Other | | 0.03857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215010.0 ave 215010 max 215010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215010 Ave neighs/atom = 53.752500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452141901928, Press = 0.741821825633249 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13102.644 -13102.644 -13256.71 -13256.71 298.05065 298.05065 67400.468 67400.468 5.7503306 5.7503306 27000 -13107.227 -13107.227 -13257.562 -13257.562 290.83265 290.83265 67395.54 67395.54 -52.621617 -52.621617 Loop time of 73.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.410 hours/ns, 13.610 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.22 | 73.22 | 73.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20688 | 0.20688 | 0.20688 | 0.0 | 0.28 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214980.0 ave 214980 max 214980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214980 Ave neighs/atom = 53.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465097097216, Press = 0.320278057059236 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13107.227 -13107.227 -13257.562 -13257.562 290.83265 290.83265 67395.54 67395.54 -52.621617 -52.621617 28000 -13100.964 -13100.964 -13255.785 -13255.785 299.51098 299.51098 67405.352 67405.352 -8.8253543 -8.8253543 Loop time of 74.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.832 hours/ns, 13.334 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.685 | 74.685 | 74.685 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069742 | 0.069742 | 0.069742 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.30 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214942.0 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 53.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494234140499, Press = 0.333730114048653 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13100.964 -13100.964 -13255.785 -13255.785 299.51098 299.51098 67405.352 67405.352 -8.8253543 -8.8253543 29000 -13104.485 -13104.485 -13258.084 -13258.084 297.14736 297.14736 67420.56 67420.56 -263.76565 -263.76565 Loop time of 72.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 20.006 hours/ns, 13.885 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.765 | 71.765 | 71.765 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20743 | 0.20743 | 0.20743 | 0.0 | 0.29 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214978.0 ave 214978 max 214978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214978 Ave neighs/atom = 53.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.535234359632, Press = 0.783777570230626 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13104.485 -13104.485 -13258.084 -13258.084 297.14736 297.14736 67420.56 67420.56 -263.76565 -263.76565 30000 -13101.938 -13101.938 -13254.114 -13254.114 294.39431 294.39431 67384.752 67384.752 214.31954 214.31954 Loop time of 71.7766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.938 hours/ns, 13.932 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.541 | 71.541 | 71.541 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.25 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070.00 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215004.0 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 53.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.53199458764, Press = -0.41969197524847 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13101.938 -13101.938 -13254.114 -13254.114 294.39431 294.39431 67384.752 67384.752 214.31954 214.31954 31000 -13106.734 -13106.734 -13259.04 -13259.04 294.64628 294.64628 67417.268 67417.268 -305.00985 -305.00985 Loop time of 59.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.545 hours/ns, 16.789 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.306 | 59.306 | 59.306 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049744 | 0.049744 | 0.049744 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.31 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214912.0 ave 214912 max 214912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214912 Ave neighs/atom = 53.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470450351531, Press = 1.59074080204171 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13106.734 -13106.734 -13259.04 -13259.04 294.64628 294.64628 67417.268 67417.268 -305.00985 -305.00985 32000 -13103.803 -13103.803 -13256.801 -13256.801 295.98521 295.98521 67399.089 67399.089 -17.073807 -17.073807 Loop time of 59.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.397 hours/ns, 16.941 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.759 | 58.759 | 58.759 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029971 | 0.029971 | 0.029971 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.21967 | 0.21967 | 0.21967 | 0.0 | 0.37 Other | | 0.01904 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104.00 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992.0 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 53.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414608522506, Press = -1.50418770802716 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13103.803 -13103.803 -13256.801 -13256.801 295.98521 295.98521 67399.089 67399.089 -17.073807 -17.073807 33000 -13113.187 -13113.187 -13258.826 -13258.826 281.74898 281.74898 67344.459 67344.459 337.9791 337.9791 Loop time of 53.8932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.555 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.673 | 53.673 | 53.673 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029504 | 0.029504 | 0.029504 | 0.0 | 0.05 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 0.32 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215006.0 ave 215006 max 215006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215006 Ave neighs/atom = 53.751500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352548998953, Press = 1.30426316734802 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13113.187 -13113.187 -13258.826 -13258.826 281.74898 281.74898 67344.459 67344.459 337.9791 337.9791 34000 -13102.236 -13102.236 -13254.909 -13254.909 295.35727 295.35727 67431.514 67431.514 -246.25723 -246.25723 Loop time of 54.205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.948 | 53.948 | 53.948 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030834 | 0.030834 | 0.030834 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19205 | 0.19205 | 0.19205 | 0.0 | 0.35 Other | | 0.03441 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215026.0 ave 215026 max 215026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215026 Ave neighs/atom = 53.756500 Neighbor list builds = 0 Dangerous builds = 0 67399.1275496559 LAMMPS calculation completed , Press = -0.230164871725481 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13086.953 -13086.953 -13247.192 -13247.192 309.9927 309.9927 67437.682 67437.682 137.85091 137.85091 35000 -13082.638 -13082.638 -13245.502 -13245.502 315.07086 315.07086 67545.274 67545.274 -751.06199 -751.06199 Loop time of 51.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.327 | 51.327 | 51.327 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.32 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214800.0 ave 214800 max 214800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214800 Ave neighs/atom = 53.700000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746285778268, Press = -0.641240061864804 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13082.638 -13082.638 -13245.502 -13245.502 315.07086 315.07086 67545.274 67545.274 -751.06199 -751.06199 36000 -13078.325 -13078.325 -13241.682 -13241.682 316.02474 316.02474 67435.612 67435.612 449.99064 449.99064 Loop time of 50.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.028 hours/ns, 19.801 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.288 | 50.288 | 50.288 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.33 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214630.0 ave 214630 max 214630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214630 Ave neighs/atom = 53.657500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796610192099, Press = -2.10669460972797 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13078.325 -13078.325 -13241.682 -13241.682 316.02474 316.02474 67435.612 67435.612 449.99064 449.99064 37000 -13083.946 -13083.946 -13244.652 -13244.652 310.89659 310.89659 67356.334 67356.334 1055.9484 1055.9484 Loop time of 51.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.168 hours/ns, 19.606 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.788 | 50.788 | 50.788 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.33 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214750.0 ave 214750 max 214750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214750 Ave neighs/atom = 53.687500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835647627937, Press = 0.731394974908903 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13083.946 -13083.946 -13244.652 -13244.652 310.89659 310.89659 67356.334 67356.334 1055.9484 1055.9484 38000 -13078.497 -13078.497 -13243.635 -13243.635 319.47085 319.47085 67534.304 67534.304 -529.95438 -529.95438 Loop time of 50.513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.031 hours/ns, 19.797 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.3 | 50.3 | 50.3 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028328 | 0.028328 | 0.028328 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.33 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828.0 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 53.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90330333237, Press = -0.574286156635272 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13078.497 -13078.497 -13243.635 -13243.635 319.47085 319.47085 67534.304 67534.304 -529.95438 -529.95438 39000 -13084.768 -13084.768 -13245.441 -13245.441 310.83264 310.83264 67464.013 67464.013 -4.9389435 -4.9389435 Loop time of 50.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.039 hours/ns, 19.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.326 | 50.326 | 50.326 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.33 Other | | 0.02133 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214706.0 ave 214706 max 214706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214706 Ave neighs/atom = 53.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950791420001, Press = -1.17653615818206 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13084.768 -13084.768 -13245.441 -13245.441 310.83264 310.83264 67464.013 67464.013 -4.9389435 -4.9389435 40000 -13087.494 -13087.494 -13248.253 -13248.253 310.99933 310.99933 67384.961 67384.961 623.52136 623.52136 Loop time of 50.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.088 hours/ns, 19.718 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.502 | 50.502 | 50.502 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028778 | 0.028778 | 0.028778 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.33 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088.00 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214688.0 ave 214688 max 214688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214688 Ave neighs/atom = 53.672000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979803860698, Press = -0.308327451201543 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13087.494 -13087.494 -13248.253 -13248.253 310.99933 310.99933 67384.961 67384.961 623.52136 623.52136 41000 -13082.508 -13082.508 -13244.992 -13244.992 314.3365 314.3365 67553.331 67553.331 -813.33584 -813.33584 Loop time of 50.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.094 hours/ns, 19.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.513 | 50.513 | 50.513 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028577 | 0.028577 | 0.028577 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 0.33 Other | | 0.02885 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214872.0 ave 214872 max 214872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214872 Ave neighs.802500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873509374022, Press = 1.55658551148281 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13125.225 -13125.225 -13265.924 -13265.924 272.19192 272.19192 67226.728 67226.728 1094.9753 1094.9753 42000 -13125.451 -13125.451 -13267.551 -13267.551 274.90169 274.90169 67322.478 67322.478 80.118639 80.118639 Loop time of 50.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.908 hours/ns, 19.973 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.854 | 49.854 | 49.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029221 | 0.029221 | 0.029221 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.33 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215210.0 ave 215210 max 215210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215210 Ave neighs/atom = 53.802500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866463554362, Press = -0.273508476694576 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13125.451 -13125.451 -13267.551 -13267.551 274.90169 274.90169 67322.478 67322.478 80.118639 80.118639 43000 -13131.716 -13131.716 -13270.136 -13270.136 267.78319 267.78319 67362.878 67362.878 -472.65663 -472.65663 Loop time of 61.1641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.990 hours/ns, 16.349 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.926 | 60.926 | 60.926 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03017 | 0.03017 | 0.03017 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.31 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215184.0 ave 215184 max 215184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215184 Ave neighs/atom = 53.796000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842469429834, Press = 0.705898188090039 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13131.716 -13131.716 -13270.136 -13270.136 267.78319 267.78319 67362.878 67362.878 -472.65663 -472.65663 44000 44000 -13087.829 -13087.829 -13248.03 -13248.03 309.9202 309.9202 67480.933 67480.933 -274.61907 -274.61907 Loop time of 68.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.088 hours/ns, 14.552 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.412 | 68.412 | 68.412 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 0.08 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 0.34 Other | | 0.02153 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070.00 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214870.0 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 53.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963586315858, Press = -0.23033887004126 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13087.829 -13087.829 -13248.03 -13248.03 309.9202 309.9202 67480.933 67480.933 -274.61907 -274.61907 45000 -13080.067 -13080.067 -13244.184 -13244.184 317.49373 317.49373 67506.052 67506.052 -286.55282 -286.55282 Loop time of 69.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.402 hours/ns, 14.317 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.468 | 69.468 | 69.468 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049915 | 0.049915 | 0.049915 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.28844 | 0.28844 | 0.28844 | 0.0 | 0.41 Other | | 0.04021 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214852.0 ave 214852 max 214852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214852 Ave neighs/atom = 53.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932449337315, Press = -0.992417039834026 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13080.067 -13080.067 -13244.184 -13244.184 317.49373 317.49373 67506.052 67506.052 -286.55282 -286.55282 46000 -13086.946 -13086.946 -13248.083 -13248.083 311.72921 311.72921 67363.577 67363.577 812.79785 812.79785 Loop time of 71.0615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.817 | 70.817 | 70.817 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19578 | 0.19578 | 0.19578 | 0.0 | 0.28 Other | | 0.01961 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768.0 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 53.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926617143548, Press = -0.454582689767046 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.946 -13086.946 -13248.083 -13248.083 311.72921 311.72921 67363.577 67363.577 812.79785 812.79785 47000 -13081.399 -13081.399 -13241.922 -13241.922 310.54282 310.54282 67534.053 67534.053 -557.17077 -557.17077 Loop time of 65.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.161 hours/ns, 15.296 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.115 | 65.115 | 65.115 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.32 Other | | 0.01954 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 53.709000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92523652988, Press = 0.687694721770822 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13081.399 -13081.399 -13241.922 -13241.922 310.54282 310.54282 67534.053 67534.053 -557.17077 -557.17077 48000 -13083.509 -13083.509 -13244.531 -13244.531 311.50882 311.50882 67582.943 67582.943 -1082.5065 -1082.5065 Loop time of 57.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.476 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.968 | 56.968 | 56.968 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.32 Other | | 0.01962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 53.656500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889005204164, Press = -1.22683995174923 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13083.509 -13083.509 -13244.531 -13244.531 311.50882 311.50882 67582.943 67582.943 -1082.5065 -1082.5065 49000 -13083.238 -13083.238 -13242.752 -13242.752 308.59168 308.59168 67422.682 67422.682 462.84101 462.84101 Loop time of 52.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.980 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.467 | 52.467 | 52.467 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.33 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214652.0 ave 214652 max 214652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214652 Ave neighs/atom = 53.663000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88179709863, Press = -0.523488294031375 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13083.238 -13083.238 -13242.752 -13242.752 308.59168 308.59168 67422.682 67422.682 462.84101 462.84101 50000 -13085.052 -13085.052 -13244.624 -13244.624 308.70185 308.70185 67472.475 67472.475 -54.451753 -54.451753 Loop time of 53.0313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.813 | 52.813 | 52.813 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 0.06 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.32 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214826.0 ave 214826 max 214826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214826 Ave neighs/atom = 53.706500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856764281125, Press = -0.0568547956664533 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13085.052 -13085.052 -13244.624 -13244.624 308.70185 308.70185 67472.475 67472.475 -54.451753 -54.451753 51000 -13081.822 -13081.822 -13244.52 -13244.52 314.74907 314.74907 67522.574 67522.574 -458.39313 -458.39313 Loop time of 51.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.773 | 51.773 | 51.773 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.32 Other | | 0.01961 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214696.0 ave 214696 max 214696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214696 Ave neighs/atom = 53.674000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847901026971, Press = -0.631754376004935 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13081.822 -13081.822 -13244.52 -13244.52 314.74907 314.74907 67522.574 67522.574 -458.39313 -458.39313 52000 -13082.818 -13082.818 -13248.365 -13248.365 320.26164 320.26164 67377.441 67377.441 744.91133 744.91133 Loop time of 52.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.538 hours/ns, 19.107 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.118 | 52.118 | 52.118 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029837 | 0.029837 | 0.029837 | 0.0 | 0.06 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.32 Other | | 0.01969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214746.0 ave 214746 max 214746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214746 Ave neighs/atom = 53.686500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81979014152, Press = -0.853999699861463 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.818 -13082.818 -13248.365 -13248.365 320.26164 320.26164 67377.441 67377.441 744.91133 744.91133 53000 -13078.506 -13078.506 -13241.965 -13241.965 316.2225 316.2225 67455.815 67455.815 212.05565 212.05565 Loop time of 50.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.930 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.958 | 49.958 | 49.958 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.34 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214822.0 ave 214822 max 214822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214822 Ave neighs/atom = 53.705500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858706033417, Press = 0.447537484525805 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13078.506 -13078.506 -13241.965 -13241.965 316.2225 316.2225 67455.815 67455.815 212.05565 212.05565 54000 -13082.839 -13082.839 -13243.617 -13243.617 311.03574 311.03574 67556.178 67556.178 -813.70691 -813.70691 Loop time of 47.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.147 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.082 | 47.082 | 47.082 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027733 | 0.027733 | 0.027733 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.34 Other | | 0.01823 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 53.662500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873266594133, Press = -0.559770433067709 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13082.839 -13082.839 -13243.617 -13243.617 311.03574 311.03574 67556.178 67556.178 -813.70691 -813.70691 55000 -13084.808 -13084.808 -13249.283 -13249.283 318.18758 318.18758 67435.266 67435.266 104.27458 104.27458 Loop time of 50.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.071 hours/ns, 19.741 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.429 | 50.429 | 50.429 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.36 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4084.00 ave 4084 max 4084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214704.0 ave 214704 max 214704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214704 Ave neighs/atom = 53.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909663443409, Press = -0.617643625560611 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13084.808 -13084.808 -13249.283 -13249.283 318.18758 318.18758 67435.266 67435.266 104.27458 104.27458 56000 -13081.193 -13081.193 -13245.904 -13245.904 318.64352 318.64352 67466.776 67466.776 -4.8735841 -4.8735841 Loop time of 55.3544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.092 | 55.092 | 55.092 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036311 | 0.036311 | 0.036311 | 0.0 | 0.07 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.37 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4092.00 ave 4092 max 4092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 53.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909062661498, Press = -0.285472433097623 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13081.193 -13081.193 -13245.904 -13245.904 318.64352 318.64352 67466.776 67466.776 -4.8735841 -4.8735841 57000 -13084.811 -13084.811 -13247.683 -13247.683 315.08533 315.08533 67476.262 67476.262 -167.34101 -167.34101 Loop time of 54.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.032 hours/ns, 18.480 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.31 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214774.0 ave 214774 max 214774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214774 Ave neighs/atom = 53.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903074092108, Press = -0.384011107345933 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13084.811 -13084.811 -13247.683 -13247.683 315.08533 315.08533 67476.262 67476.262 -167.34101 -167.34101 58000 -13081.356 -13081.356 -13243.831 -13243.831 314.31997 314.31997 67474.585 67474.585 15.003959 15.003959 Loop time of 54.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.199 | 54.199 | 54.199 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.31 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 53.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931012135457, Press = -0.455889294846454 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13081.356 -13081.356 -13243.831 -13243.831 314.31997 314.31997 67474.585 67474.585 15.003959 15.003959 59000 -13086.874 -13086.874 -13248.345 -13248.345 312.37559 312.37559 67420.913 67420.913 279.23436 279.23436 Loop time of 53.5888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.886 hours/ns, 18.661 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.371 | 53.371 | 53.371 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16708 | 0.16708 | 0.16708 | 0.0 | 0.31 Other | | 0.02177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214710.0 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 53.677500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95394141183, Press = -0.469305802604984 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13086.874 -13086.874 -13248.345 -13248.345 312.37559 312.37559 67420.913 67420.913 279.23436 279.23436 60000 -13080.178 -13080.178 -13243.193 -13243.193 315.36206 315.36206 67483.199 67483.199 -43.410365 -43.410365 Loop time of 51.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.671 | 51.671 | 51.671 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 0.06 Output | 7.81e-05 | 7.81e-05 | 7.81e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.32 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214808.0 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214808 Ave neighs/atom = 53.702000 Neighbor list builds = 0 Dangerous builds = 0 67465.2818074358 LAMMPS calculation completed