LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.0203099 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 80788.2121103464 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 = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2147.6113 -2147.6113 -2218.1908 -2218.1908 273.15 273.15 80788.212 80788.212 933.14846 933.14846 1000 -2069.6617 -2069.6617 -2139.6545 -2139.6545 270.87958 270.87958 83889.343 83889.343 67.668383 67.668383 Loop time of 95.1107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.420 hours/ns, 10.514 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.813 | 93.813 | 93.813 | 0.0 | 98.64 Neigh | 0.95082 | 0.95082 | 0.95082 | 0.0 | 1.00 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.18 Other | | 0.0359 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67837e+06 ave 1.67837e+06 max 1.67837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678366 Ave neighs/atom = 839.183 Neighbor list builds = 11 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2069.6617 -2069.6617 -2139.6545 -2139.6545 270.87958 270.87958 83889.343 83889.343 67.668383 67.668383 2000 -2073.0292 -2073.0292 -2144.4225 -2144.4225 276.2994 276.2994 84087.117 84087.117 -135.0343 -135.0343 Loop time of 95.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.600 hours/ns, 10.443 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 | 94.173 | 94.173 | 94.173 | 0.0 | 98.34 Neigh | 1.2271 | 1.2271 | 1.2271 | 0.0 | 1.28 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18633 | 0.18633 | 0.18633 | 0.0 | 0.19 Other | | 0.03584 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6775e+06 ave 1.6775e+06 max 1.6775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677500 Ave neighs/atom = 838.75 Neighbor list builds = 13 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2073.0292 -2073.0292 -2144.4225 -2144.4225 276.2994 276.2994 84087.117 84087.117 -135.0343 -135.0343 3000 -2075.084 -2075.084 -2145.3387 -2145.3387 271.89306 271.89306 83946.441 83946.441 -80.693536 -80.693536 Loop time of 90.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.030 hours/ns, 11.098 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.828 | 88.828 | 88.828 | 0.0 | 98.58 Neigh | 0.95095 | 0.95095 | 0.95095 | 0.0 | 1.06 Comm | 0.13423 | 0.13423 | 0.13423 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.17 Other | | 0.03579 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12793 ave 12793 max 12793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67786e+06 ave 1.67786e+06 max 1.67786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677856 Ave neighs/atom = 838.928 Neighbor list builds = 11 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2075.084 -2075.084 -2145.3387 -2145.3387 271.89306 271.89306 83946.441 83946.441 -80.693536 -80.693536 4000 -2073.3033 -2073.3033 -2144.0475 -2144.0475 273.78723 273.78723 84016.108 84016.108 -94.559092 -94.559092 Loop time of 91.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.941 ns/day, 25.510 hours/ns, 10.889 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.299 | 90.299 | 90.299 | 0.0 | 98.33 Neigh | 1.1419 | 1.1419 | 1.1419 | 0.0 | 1.24 Comm | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23553 | 0.23553 | 0.23553 | 0.0 | 0.26 Other | | 0.01569 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67692e+06 ave 1.67692e+06 max 1.67692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676918 Ave neighs/atom = 838.459 Neighbor list builds = 12 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2073.3033 -2073.3033 -2144.0475 -2144.0475 273.78723 273.78723 84016.108 84016.108 -94.559092 -94.559092 5000 -2074.4637 -2074.4637 -2144.0948 -2144.0948 269.47954 269.47954 84022.298 84022.298 -112.625 -112.625 Loop time of 90.8432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.951 ns/day, 25.234 hours/ns, 11.008 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.56 | 89.56 | 89.56 | 0.0 | 98.59 Neigh | 0.98282 | 0.98282 | 0.98282 | 0.0 | 1.08 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.15 Output | 0.023092 | 0.023092 | 0.023092 | 0.0 | 0.03 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.14 Other | | 0.01577 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67492e+06 ave 1.67492e+06 max 1.67492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674918 Ave neighs/atom = 837.459 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 268.837617386941, Press = -140.463245720026 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2074.4637 -2074.4637 -2144.0948 -2144.0948 269.47954 269.47954 84022.298 84022.298 -112.625 -112.625 6000 -2072.6247 -2072.6247 -2142.8608 -2142.8608 271.82108 271.82108 83801.69 83801.69 55.671056 55.671056 Loop time of 90.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.018 hours/ns, 11.103 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.715 | 88.715 | 88.715 | 0.0 | 98.50 Neigh | 1.0255 | 1.0255 | 1.0255 | 0.0 | 1.14 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19429 | 0.19429 | 0.19429 | 0.0 | 0.22 Other | | 0.0157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6781e+06 ave 1.6781e+06 max 1.6781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678102 Ave neighs/atom = 839.051 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.202508808183, Press = -22.29478061016 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2072.6247 -2072.6247 -2142.8608 -2142.8608 271.82108 271.82108 83801.69 83801.69 55.671056 55.671056 7000 -2070.624 -2070.624 -2142.9178 -2142.9178 279.78442 279.78442 83463.042 83463.042 306.57085 306.57085 Loop time of 89.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.968 ns/day, 24.793 hours/ns, 11.204 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.754 | 87.754 | 87.754 | 0.0 | 98.32 Neigh | 1.1029 | 1.1029 | 1.1029 | 0.0 | 1.24 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 0.28 Other | | 0.01555 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6875e+06 ave 1.6875e+06 max 1.6875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687496 Ave neighs/atom = 843.748 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 272.653169025592, Press = 0.39181187375553 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2070.624 -2070.624 -2142.9178 -2142.9178 279.78442 279.78442 83463.042 83463.042 306.57085 306.57085 8000 -2074.3086 -2074.3086 -2144.8532 -2144.8532 273.01516 273.01516 83615.109 83615.109 160.31786 160.31786 Loop time of 87.3984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.277 hours/ns, 11.442 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.912 | 85.912 | 85.912 | 0.0 | 98.30 Neigh | 1.1277 | 1.1277 | 1.1277 | 0.0 | 1.29 Comm | 0.19429 | 0.19429 | 0.19429 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.15 Other | | 0.03559 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68857e+06 ave 1.68857e+06 max 1.68857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688570 Ave neighs/atom = 844.285 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 272.846246332653, Press = 4.64087268233133 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2074.3086 -2074.3086 -2144.8532 -2144.8532 273.01516 273.01516 83615.109 83615.109 160.31786 160.31786 9000 -2073.6882 -2073.6882 -2144.5593 -2144.5593 274.27844 274.27844 83879.75 83879.75 -13.635948 -13.635948 Loop time of 86.8756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.132 hours/ns, 11.511 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.449 | 85.449 | 85.449 | 0.0 | 98.36 Neigh | 1.0472 | 1.0472 | 1.0472 | 0.0 | 1.21 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.24 Other | | 0.03567 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68035e+06 ave 1.68035e+06 max 1.68035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680346 Ave neighs/atom = 840.173 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 272.927820681191, Press = -0.814398828114341 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2073.6882 -2073.6882 -2144.5593 -2144.5593 274.27844 274.27844 83879.75 83879.75 -13.635948 -13.635948 10000 -2073.4265 -2073.4265 -2144.8432 -2144.8432 276.38983 276.38983 84014.943 84014.943 -101.95471 -101.95471 Loop time of 85.8725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.006 ns/day, 23.853 hours/ns, 11.645 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.683 | 84.683 | 84.683 | 0.0 | 98.61 Neigh | 0.92853 | 0.92853 | 0.92853 | 0.0 | 1.08 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13133 | 0.13133 | 0.13133 | 0.0 | 0.15 Other | | 0.01579 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67759e+06 ave 1.67759e+06 max 1.67759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677586 Ave neighs/atom = 838.793 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.045074790802, Press = -1.18820362787459 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2073.4265 -2073.4265 -2144.8432 -2144.8432 276.38983 276.38983 84014.943 84014.943 -101.95471 -101.95471 11000 -2073.1014 -2073.1014 -2143.5042 -2143.5042 272.46626 272.46626 84029.547 84029.547 -97.871497 -97.871497 Loop time of 87.0394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.178 hours/ns, 11.489 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.678 | 85.678 | 85.678 | 0.0 | 98.44 Neigh | 0.9915 | 0.9915 | 0.9915 | 0.0 | 1.14 Comm | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.19 Other | | 0.03568 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67532e+06 ave 1.67532e+06 max 1.67532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675316 Ave neighs/atom = 837.658 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.240180578653, Press = -3.45752648376417 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2073.1014 -2073.1014 -2143.5042 -2143.5042 272.46626 272.46626 84029.547 84029.547 -97.871497 -97.871497 12000 -2071.76 -2071.76 -2143.7451 -2143.7451 278.58971 278.58971 83698.409 83698.409 133.03675 133.03675 Loop time of 86.8648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.129 hours/ns, 11.512 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.532 | 85.532 | 85.532 | 0.0 | 98.47 Neigh | 1.0134 | 1.0134 | 1.0134 | 0.0 | 1.17 Comm | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.15 Other | | 0.01567 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67571e+06 ave 1.67571e+06 max 1.67571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675710 Ave neighs/atom = 837.855 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.312891972008, Press = -2.59613571139088 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2071.76 -2071.76 -2143.7451 -2143.7451 278.58971 278.58971 83698.409 83698.409 133.03675 133.03675 13000 -2075.4506 -2075.4506 -2145.1122 -2145.1122 269.59749 269.59749 83270.024 83270.024 375.3461 375.3461 Loop time of 88.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.677 hours/ns, 11.257 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.445 | 87.445 | 87.445 | 0.0 | 98.43 Neigh | 0.98963 | 0.98963 | 0.98963 | 0.0 | 1.11 Comm | 0.21718 | 0.21718 | 0.21718 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.19 Other | | 0.01569 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12823 ave 12823 max 12823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69496e+06 ave 1.69496e+06 max 1.69496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1694960 Ave neighs/atom = 847.48 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.198218952356, Press = 1.50320976210852 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2075.4506 -2075.4506 -2145.1122 -2145.1122 269.59749 269.59749 83270.024 83270.024 375.3461 375.3461 14000 -2072.6792 -2072.6792 -2143.3521 -2143.3521 273.51153 273.51153 83897.816 83897.816 -4.2562559 -4.2562559 Loop time of 96.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.941 | 94.941 | 94.941 | 0.0 | 98.31 Neigh | 1.271 | 1.271 | 1.271 | 0.0 | 1.32 Comm | 0.19489 | 0.19489 | 0.19489 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.15 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68662e+06 ave 1.68662e+06 max 1.68662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686624 Ave neighs/atom = 843.312 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.243341787673, Press = 1.56400614859421 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2072.6792 -2072.6792 -2143.3521 -2143.3521 273.51153 273.51153 83897.816 83897.816 -4.2562559 -4.2562559 15000 -2076.4248 -2076.4248 -2145.9277 -2145.9277 268.98316 268.98316 83896.447 83896.447 -57.407839 -57.407839 Loop time of 95.4659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.734 | 93.734 | 93.734 | 0.0 | 98.19 Neigh | 1.1825 | 1.1825 | 1.1825 | 0.0 | 1.24 Comm | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2891 | 0.2891 | 0.2891 | 0.0 | 0.30 Other | | 0.03589 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67734e+06 ave 1.67734e+06 max 1.67734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677336 Ave neighs/atom = 838.668 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.249571034623, Press = -0.993773293557859 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2076.4248 -2076.4248 -2145.9277 -2145.9277 268.98316 268.98316 83896.447 83896.447 -57.407839 -57.407839 16000 -2072.8437 -2072.8437 -2144.1128 -2144.1128 275.81885 275.81885 83727.539 83727.539 114.30262 114.30262 Loop time of 95.0467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.402 hours/ns, 10.521 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.472 | 93.472 | 93.472 | 0.0 | 98.34 Neigh | 1.0112 | 1.0112 | 1.0112 | 0.0 | 1.06 Comm | 0.26425 | 0.26425 | 0.26425 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28308 | 0.28308 | 0.28308 | 0.0 | 0.30 Other | | 0.01572 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68102e+06 ave 1.68102e+06 max 1.68102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681020 Ave neighs/atom = 840.51 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.221476726199, Press = -0.58997708975333 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2072.8437 -2072.8437 -2144.1128 -2144.1128 275.81885 275.81885 83727.539 83727.539 114.30262 114.30262 17000 -2070.7996 -2070.7996 -2142.4773 -2142.4773 277.40014 277.40014 83697.356 83697.356 156.7708 156.7708 Loop time of 93.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.056 hours/ns, 10.661 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.142 | 92.142 | 92.142 | 0.0 | 98.23 Neigh | 1.1781 | 1.1781 | 1.1781 | 0.0 | 1.26 Comm | 0.19464 | 0.19464 | 0.19464 | 0.0 | 0.21 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24915 | 0.24915 | 0.24915 | 0.0 | 0.27 Other | | 0.03563 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68282e+06 ave 1.68282e+06 max 1.68282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682818 Ave neighs/atom = 841.409 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.366366262936, Press = 0.0088417753190784 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2070.7996 -2070.7996 -2142.4773 -2142.4773 277.40014 277.40014 83697.356 83697.356 156.7708 156.7708 18000 -2074.3273 -2074.3273 -2144.0336 -2144.0336 269.77046 269.77046 83671.532 83671.532 113.65484 113.65484 Loop time of 90.5044 on 1 procs for 1000 steps with 2000 atoms Performance: 0.955 ns/day, 25.140 hours/ns, 11.049 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.111 | 89.111 | 89.111 | 0.0 | 98.46 Neigh | 1.0845 | 1.0845 | 1.0845 | 0.0 | 1.20 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.14 Other | | 0.04563 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69007e+06 ave 1.69007e+06 max 1.69007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1690070 Ave neighs/atom = 845.035 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.324589369799, Press = 1.99320783451889 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2074.3273 -2074.3273 -2144.0336 -2144.0336 269.77046 269.77046 83671.532 83671.532 113.65484 113.65484 19000 -2073.7233 -2073.7233 -2143.1246 -2143.1246 268.59024 268.59024 84238.139 84238.139 -236.46925 -236.46925 Loop time of 82.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.852 hours/ns, 12.156 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 | 80.928 | 80.928 | 80.928 | 0.0 | 98.37 Neigh | 1.0002 | 1.0002 | 1.0002 | 0.0 | 1.22 Comm | 0.19447 | 0.19447 | 0.19447 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.16 Other | | 0.01553 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67398e+06 ave 1.67398e+06 max 1.67398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673984 Ave neighs/atom = 836.992 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.29880454275, Press = 0.673795021521361 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2073.7233 -2073.7233 -2143.1246 -2143.1246 268.59024 268.59024 84238.139 84238.139 -236.46925 -236.46925 20000 -2071.9093 -2071.9093 -2142.1526 -2142.1526 271.84855 271.84855 84096.974 84096.974 -127.12518 -127.12518 Loop time of 87.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.475 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.625 | 85.625 | 85.625 | 0.0 | 98.25 Neigh | 1.0442 | 1.0442 | 1.0442 | 0.0 | 1.20 Comm | 0.23448 | 0.23448 | 0.23448 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18806 | 0.18806 | 0.18806 | 0.0 | 0.22 Other | | 0.05564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12733 ave 12733 max 12733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67405e+06 ave 1.67405e+06 max 1.67405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674052 Ave neighs/atom = 837.026 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.255546329733, Press = -0.628550583720793 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2071.9093 -2071.9093 -2142.1526 -2142.1526 271.84855 271.84855 84096.974 84096.974 -127.12518 -127.12518 21000 -2073.5608 -2073.5608 -2143.681 -2143.681 271.37225 271.37225 83782.807 83782.807 56.67287 56.67287 Loop time of 81.0645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.518 hours/ns, 12.336 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.719 | 79.719 | 79.719 | 0.0 | 98.34 Neigh | 0.8577 | 0.8577 | 0.8577 | 0.0 | 1.06 Comm | 0.23063 | 0.23063 | 0.23063 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 0.30 Other | | 0.01571 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12801 ave 12801 max 12801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67956e+06 ave 1.67956e+06 max 1.67956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679558 Ave neighs/atom = 839.779 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.280130793072, Press = -0.423778829457472 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2073.5608 -2073.5608 -2143.681 -2143.681 271.37225 271.37225 83782.807 83782.807 56.67287 56.67287 22000 -2070.8535 -2070.8535 -2141.9848 -2141.9848 275.28559 275.28559 83860.444 83860.444 46.444329 46.444329 Loop time of 91.4762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.410 hours/ns, 10.932 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.057 | 90.057 | 90.057 | 0.0 | 98.45 Neigh | 0.96938 | 0.96938 | 0.96938 | 0.0 | 1.06 Comm | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.21 Other | | 0.03563 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68288e+06 ave 1.68288e+06 max 1.68288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682884 Ave neighs/atom = 841.442 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.159213713458, Press = 0.558670883479367 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2070.8535 -2070.8535 -2141.9848 -2141.9848 275.28559 275.28559 83860.444 83860.444 46.444329 46.444329 23000 -2072.4789 -2072.4789 -2142.52 -2142.52 271.06632 271.06632 84197.089 84197.089 -198.43997 -198.43997 Loop time of 92.6021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.933 ns/day, 25.723 hours/ns, 10.799 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 | 91.227 | 91.227 | 91.227 | 0.0 | 98.52 Neigh | 0.96386 | 0.96386 | 0.96386 | 0.0 | 1.04 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2508 | 0.2508 | 0.2508 | 0.0 | 0.27 Other | | 0.04577 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67504e+06 ave 1.67504e+06 max 1.67504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675038 Ave neighs/atom = 837.519 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.279432659528, Press = 0.722884523896058 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2072.4789 -2072.4789 -2142.52 -2142.52 271.06632 271.06632 84197.089 84197.089 -198.43997 -198.43997 24000 -2071.6381 -2071.6381 -2141.6266 -2141.6266 270.86275 270.86275 84504.857 84504.857 -376.75688 -376.75688 Loop time of 90.1665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.046 hours/ns, 11.091 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.401 | 87.401 | 87.401 | 0.0 | 98.27 Neigh | 1.1017 | 1.1017 | 1.1017 | 0.0 | 1.24 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25972 | 0.25972 | 0.25972 | 0.0 | 0.29 Other | | 0.0157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67564e+06 ave 1.67564e+06 max 1.67564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675644 Ave neighs/atom = 837.822 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.371183560165, Press = -0.0750618906078034 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2060.3866 -2060.3866 -2137.7332 -2137.7332 299.33918 299.33918 83988.122 83988.122 113.88831 113.88831 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 Loop time of 88.2217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.506 hours/ns, 11.335 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 | 86.578 | 86.578 | 86.578 | 0.0 | 98.14 Neigh | 1.1623 | 1.1623 | 1.1623 | 0.0 | 1.32 Comm | 0.21454 | 0.21454 | 0.21454 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.28 Other | | 0.01585 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12773 ave 12773 max 12773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67689e+06 ave 1.67689e+06 max 1.67689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676890 Ave neighs/atom = 838.445 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.398324315231, Press = 0.154027624550805 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 Loop time of 85.255 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.682 hours/ns, 11.730 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.74 | 83.74 | 83.74 | 0.0 | 98.22 Neigh | 1.0133 | 1.0133 | 1.0133 | 0.0 | 1.19 Comm | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22038 | 0.22038 | 0.22038 | 0.0 | 0.26 Other | | 0.0162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67603e+06 ave 1.67603e+06 max 1.67603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676030 Ave neighs/atom = 838.015 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.391634670289, Press = 0.306088689654274 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 Loop time of 80.7052 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.418 hours/ns, 12.391 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 | 79.378 | 79.378 | 79.378 | 0.0 | 98.35 Neigh | 0.96612 | 0.96612 | 0.96612 | 0.0 | 1.20 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.26 Other | | 0.03589 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66019e+06 ave 1.66019e+06 max 1.66019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660190 Ave neighs/atom = 830.095 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.385226075388, Press = 0.00392361914607406 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 Loop time of 78.3632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.768 hours/ns, 12.761 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.151 | 77.151 | 77.151 | 0.0 | 98.45 Neigh | 0.9713 | 0.9713 | 0.9713 | 0.0 | 1.24 Comm | 0.093842 | 0.093842 | 0.093842 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13114 | 0.13114 | 0.13114 | 0.0 | 0.17 Other | | 0.01579 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66193e+06 ave 1.66193e+06 max 1.66193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661926 Ave neighs/atom = 830.963 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.413266496383, Press = -0.0647251198568382 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 Loop time of 78.491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.803 hours/ns, 12.740 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.159 | 77.159 | 77.159 | 0.0 | 98.30 Neigh | 0.91043 | 0.91043 | 0.91043 | 0.0 | 1.16 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23115 | 0.23115 | 0.23115 | 0.0 | 0.29 Other | | 0.05586 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66919e+06 ave 1.66919e+06 max 1.66919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669190 Ave neighs/atom = 834.595 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.404483070763, Press = -0.405876759964907 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 Loop time of 76.234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.176 hours/ns, 13.118 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 | 74.934 | 74.934 | 74.934 | 0.0 | 98.29 Neigh | 0.90028 | 0.90028 | 0.90028 | 0.0 | 1.18 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19049 | 0.19049 | 0.19049 | 0.0 | 0.25 Other | | 0.03586 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12729 ave 12729 max 12729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66647e+06 ave 1.66647e+06 max 1.66647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666466 Ave neighs/atom = 833.233 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.352414402124, Press = -0.752342356989506 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 Loop time of 74.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.159 ns/day, 20.712 hours/ns, 13.411 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.221 | 73.221 | 73.221 | 0.0 | 98.20 Neigh | 0.92164 | 0.92164 | 0.92164 | 0.0 | 1.24 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.30 Other | | 0.06591 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12781 ave 12781 max 12781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67132e+06 ave 1.67132e+06 max 1.67132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671316 Ave neighs/atom = 835.658 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.320472280663, Press = -0.524815196853173 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 Loop time of 77.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.892 | 75.892 | 75.892 | 0.0 | 98.45 Neigh | 0.89328 | 0.89328 | 0.89328 | 0.0 | 1.16 Comm | 0.073399 | 0.073399 | 0.073399 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18984 | 0.18984 | 0.18984 | 0.0 | 0.25 Other | | 0.03578 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68251e+06 ave 1.68251e+06 max 1.68251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682506 Ave neighs/atom = 841.253 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.348567377551, Press = -0.209871504904703 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 Loop time of 76.3429 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.206 hours/ns, 13.099 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.979 | 74.979 | 74.979 | 0.0 | 98.21 Neigh | 1.0036 | 1.0036 | 1.0036 | 0.0 | 1.31 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.22 Other | | 0.01576 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67884e+06 ave 1.67884e+06 max 1.67884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678838 Ave neighs/atom = 839.419 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.340966875984, Press = 0.542005144120505 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 Loop time of 71.5627 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.879 hours/ns, 13.974 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.167 | 70.167 | 70.167 | 0.0 | 98.05 Neigh | 0.9931 | 0.9931 | 0.9931 | 0.0 | 1.39 Comm | 0.17485 | 0.17485 | 0.17485 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.19233 | 0.19233 | 0.19233 | 0.0 | 0.27 Other | | 0.03579 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67259e+06 ave 1.67259e+06 max 1.67259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672592 Ave neighs/atom = 836.296 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.314850211121, Press = 0.683010364097877 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 Loop time of 79.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.079 hours/ns, 12.581 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.062 | 78.062 | 78.062 | 0.0 | 98.21 Neigh | 1.0813 | 1.0813 | 1.0813 | 0.0 | 1.36 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.14 Other | | 0.07644 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67125e+06 ave 1.67125e+06 max 1.67125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671252 Ave neighs/atom = 835.626 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.366279600536, Press = 0.248246453192183 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 Loop time of 89.2493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.968 ns/day, 24.791 hours/ns, 11.205 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.846 | 87.846 | 87.846 | 0.0 | 98.43 Neigh | 1.0564 | 1.0564 | 1.0564 | 0.0 | 1.18 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.12 Other | | 0.08572 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12769 ave 12769 max 12769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6713e+06 ave 1.6713e+06 max 1.6713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671304 Ave neighs/atom = 835.652 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.38294262772, Press = -0.0552139170715672 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 Loop time of 88.2047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.501 hours/ns, 11.337 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.605 | 86.605 | 86.605 | 0.0 | 98.19 Neigh | 1.0899 | 1.0899 | 1.0899 | 0.0 | 1.24 Comm | 0.23501 | 0.23501 | 0.23501 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 0.27 Other | | 0.03574 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67192e+06 ave 1.67192e+06 max 1.67192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671920 Ave neighs/atom = 835.96 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.422274841187, Press = -0.111770331393111 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 Loop time of 90.6917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.192 hours/ns, 11.026 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 | 89.281 | 89.281 | 89.281 | 0.0 | 98.44 Neigh | 0.9931 | 0.9931 | 0.9931 | 0.0 | 1.10 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.16 Other | | 0.07511 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67946e+06 ave 1.67946e+06 max 1.67946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679464 Ave neighs/atom = 839.732 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.344500432606, Press = 0.232441421421421 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 Loop time of 90.8333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.951 ns/day, 25.231 hours/ns, 11.009 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.467 | 89.467 | 89.467 | 0.0 | 98.50 Neigh | 1.051 | 1.051 | 1.051 | 0.0 | 1.16 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.18 Other | | 0.01573 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68417e+06 ave 1.68417e+06 max 1.68417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684166 Ave neighs/atom = 842.083 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.298445684603, Press = 0.645536107177759 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 40000 -2060.0654 -2060.0654 -2137.1014 -2137.1014 298.13734 298.13734 84343.814 84343.814 -111.70916 -111.70916 Loop time of 89.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.806 hours/ns, 11.198 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.748 | 87.748 | 87.748 | 0.0 | 98.26 Neigh | 1.1665 | 1.1665 | 1.1665 | 0.0 | 1.31 Comm | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.18 Other | | 0.03583 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66972e+06 ave 1.66972e+06 max 1.66972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669720 Ave neighs/atom = 834.86 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.282423685792, Press = 0.251909126801309 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2060.0654 -2060.0654 -2137.1014 -2-2129.7338 320.78824 320.78824 84753.604 84753.604 -179.20993 -179.20993 41000 -2053.026 -2053.026 -2132.7398 -2132.7398 308.50062 308.50062 84664.233 84664.233 -210.08513 -210.08513 Loop time of 86.5847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.051 hours/ns, 11.549 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85 | 85 | 85 | 0.0 | 98.17 Neigh | 1.1659 | 1.1659 | 1.1659 | 0.0 | 1.35 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2684 | 0.2684 | 0.2684 | 0.0 | 0.31 Other | | 0.01566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65972e+06 ave 1.65972e+06 max 1.65972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659718 Ave neighs/atom = 829.859 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.824862840081, Press = -0.210075628124989 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2053.026 -2053.026 -2132.7398 -2132.7398 308.50062 308.50062 84664.233 84664.233 -210.08513 -210.08513 42000 -2050.5024 -2050.5024 -2130.7396 -2130.7396 310.52618 310.52618 84889.981 84889.981 -316.03116 -316.03116 Loop time of 80.9077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 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 | 79.465 | 79.465 | 79.465 | 0.0 | 98.22 Neigh | 1.0422 | 1.0422 | 1.0422 | 0.0 | 1.29 Comm | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.28 Other | | 0.03566 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12739 ave 12739 max 12739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65635e+06 ave 1.65635e+06 max 1.65635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656346 Ave neighs/atom = 828.173 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.808113890262, Press = -0.096758890091944 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2050.5024 -2050.5024 -2130.7396 -2130.7396 310.52618 310.52618 84889.981 84889.981 -316.03116 -316.03116 43000 -2051.0058 -2051.0058 -2130.9599 -2130.9599 309.43084 309.43084 84903.177 84903.177 -342.45154 -342.45154 Loop time of 76.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.488 | 75.488 | 75.488 | 0.0 | 98.20 Neigh | 0.94567 | 0.94567 | 0.94567 | 0.0 | 1.23 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26909 | 0.26909 | 0.26909 | 0.0 | 0.35 Other | | 0.03562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65415e+06 ave 1.65415e+06 max 1.65415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654152 Ave neighs/atom = 827.076 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.81554646497, Press = -0.34168779582088 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2051.0058 -2051.0058 -2130.9599 -2130.9599 309.43084 309.43084 84903.177 84903.177 -342.45154 -342.45154 44000 -2054.0401 -2054.0401 -2132.5609 -2132.5609 303.88373 303.88373 84601.101 84601.101 -186.67286 -186.67286 Loop time of 71.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.87 | 69.87 | 69.87 | 0.0 | 98.23 Neigh | 0.91039 | 0.91039 | 0.91039 | 0.0 | 1.28 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.22 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12707 ave 12707 max 12707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6609e+06 ave 1.6609e+06 max 1.6609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660900 Ave neighs/atom = 830.45 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.837797867171, Press = -0.278597375169144 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2054.0401 -2054.0401 -2132.5609 -2132.5609 303.88373 303.88373 84601.101 84601.101 -186.67286 -186.67286 45000 -2047.9111 -2047.9111 -2128.4714 -2128.4714 311.77688 311.77688 84638.815 84638.815 -114.60711 -114.60711 Loop time of 70.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.501 hours/ns, 14.244 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.926 | 68.926 | 68.926 | 0.0 | 98.18 Neigh | 0.95869 | 0.95869 | 0.95869 | 0.0 | 1.37 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.24 Other | | 0.03555 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65817e+06 ave 1.65817e+06 max 1.65817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658166 Ave neighs/atom = 829.083 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.796052498999, Press = -0.357872318938146 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2047.9111 -2047.9111 -2128.4714 -2128.4714 311.77688 311.77688 84638.815 84638.815 -114.60711 -114.60711 46000 -2049.1296 -2049.1296 -2131.2976 -2131.2976 317.99876 317.99876 84468.123 84468.123 -35.291638 -35.291638 Loop time of 69.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.291 hours/ns, 14.400 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.398 | 68.398 | 68.398 | 0.0 | 98.49 Neigh | 0.77929 | 0.77929 | 0.77929 | 0.0 | 1.12 Comm | 0.093837 | 0.093837 | 0.093837 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.23 Other | | 0.01546 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66037e+06 ave 1.66037e+06 max 1.66037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660374 Ave neighs/atom = 830.187 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.885366363157, Press = -0.520901655580402 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2049.1296 -2049.1296 -2131.2976 -2131.2976 317.99876 317.99876 84468.123 84468.123 -35.291638 -35.291638 47000 -2051.5281 -2051.5281 -2131.0333 -2131.0333 307.69356 307.69356 84333.863 84333.863 29.575872 29.575872 Loop time of 67.048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.908 | 65.908 | 65.908 | 0.0 | 98.30 Neigh | 0.85983 | 0.85983 | 0.85983 | 0.0 | 1.28 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.22 Other | | 0.01559 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66685e+06 ave 1.66685e+06 max 1.66685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666850 Ave neighs/atom = 833.425 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.853005696097, Press = -0.226622167050405 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2051.5281 -2051.5281 -2131.0333 -2131.0333 307.69356 307.69356 84333.863 84333.863 29.575872 29.575872 48000 -2051.8118 -2051.8118 -2132.432 -2132.432 312.00845 312.00845 83788.965 83788.965 369.36088 369.36088 Loop time of 70.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.582 hours/ns, 14.186 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.333 | 69.333 | 69.333 | 0.0 | 98.35 Neigh | 0.92234 | 0.92234 | 0.92234 | 0.0 | 1.31 Comm | 0.096187 | 0.096187 | 0.096187 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.18 Other | | 0.01582 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67311e+06 ave 1.67311e+06 max 1.67311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673114 Ave neighs/atom = 836.557 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.851341807739, Press = -0.152839245138567 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2051.8118 -2051.8118 -2132.432 -2132.432 312.00845 312.00845 83788.965 83788.965 369.36088 369.36088 49000 -2050.5138 -2050.5138 -2130.633 -2130.633 310.06929 310.06929 83897.091 83897.091 323.71228 323.71228 Loop time of 75.9444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.168 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.599 | 74.599 | 74.599 | 0.0 | 98.23 Neigh | 0.91711 | 0.91711 | 0.91711 | 0.0 | 1.21 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20719 | 0.20719 | 0.20719 | 0.0 | 0.27 Other | | 0.07554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67423e+06 ave 1.67423e+06 max 1.67423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674226 Ave neighs/atom = 837.113 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.85237617147, Press = -0.101829497916619 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2050.5138 -2050.5138 -2130.633 -2130.633 310.06929 310.06929 83897.091 83897.091 323.71228 323.71228 50000 -2047.6705 -2047.6705 -2129.5617 -2129.5617 316.92759 316.92759 84147.609 84147.609 197.92763 197.92763 Loop time of 79.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.033 hours/ns, 12.607 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.962 | 77.962 | 77.962 | 0.0 | 98.29 Neigh | 1.0496 | 1.0496 | 1.0496 | 0.0 | 1.32 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.16 Other | | 0.04542 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12751 ave 12751 max 12751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6723e+06 ave 1.6723e+06 max 1.6723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672300 Ave neighs/atom = 836.15 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.868327708954, Press = 0.205711886266692 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2047.6705 -2047.6705 -2129.5617 -2129.5617 316.92759 316.92759 84147.609 84147.609 197.92763 197.92763 51000 -2054.072 -2054.072 -2134.4325 -2134.4325 311.00359 311.00359 83926.036 83926.036 249.25016 249.25016 Loop time of 72.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.271 hours/ns, 13.703 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.745 | 71.745 | 71.745 | 0.0 | 98.31 Neigh | 0.95419 | 0.95419 | 0.95419 | 0.0 | 1.31 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.17 Other | | 0.0154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12777 ave 12777 max 12777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67819e+06 ave 1.67819e+06 max 1.67819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678194 Ave neighs/atom = 839.097 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.865040492626, Press = 0.172639157461363 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2054.072 -2054.072 -2134.4325 -2134.4325 311.00359 311.00359 83926.036 83926.036 249.25016 249.25016 52000 -2049.1236 -2049.1236 -2129.7199 -2129.7199 311.91605 311.91605 84248.967 84248.967 117.70514 117.70514 Loop time of 68.6223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.062 hours/ns, 14.573 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.371 | 67.371 | 67.371 | 0.0 | 98.18 Neigh | 0.91184 | 0.91184 | 0.91184 | 0.0 | 1.33 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 0.28 Other | | 0.01565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66739e+06 ave 1.66739e+06 max 1.66739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667394 Ave neighs/atom = 833.697 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.840516841527, Press = 0.0425335723676755 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2049.1236 -2049.1236 -2129.7199 -2129.7199 311.91605 311.91605 84248.967 84248.967 117.70514 117.70514 53000 -2050.029 -2050.029 -2131.0038 -2131.0038 313.38057 313.38057 84305.518 84305.518 71.501444 71.501444 Loop time of 80.7647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.435 hours/ns, 12.382 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.415 | 79.415 | 79.415 | 0.0 | 98.33 Neigh | 1.0305 | 1.0305 | 1.0305 | 0.0 | 1.28 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.21 Other | | 0.01558 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66662e+06 ave 1.66662e+06 max 1.66662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666620 Ave neighs/atom = 833.31 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.869305106879, Press = -0.137485504725713 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2050.029 -2050.029 -2131.0038 -2131.0038 313.38057 313.38057 84305.518 84305.518 71.501444 71.501444 54000 -2048.4713 -2048.4713 -2130.5084 -2130.5084 317.49229 317.49229 84371.45 84371.45 43.858325 43.858325 Loop time of 71.438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.844 hours/ns, 13.998 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.174 | 70.174 | 70.174 | 0.0 | 98.23 Neigh | 0.94426 | 0.94426 | 0.94426 | 0.0 | 1.32 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.21 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12709 ave 12709 max 12709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6691e+06 ave 1.6691e+06 max 1.6691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669096 Ave neighs/atom = 834.548 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.861281023783, Press = 0.248112240043001 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2048.4713 -2048.4713 -2130.5084 -2130.5084 317.49229 317.49229 84371.45 84371.45 43.858325 43.858325 55000 -2054.4106 -2054.4106 -2133.0598 -2133.0598 304.38029 304.38029 84273.606 84273.606 16.696167 16.696167 Loop time of 66.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.582 hours/ns, 14.949 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.735 | 65.735 | 65.735 | 0.0 | 98.27 Neigh | 0.84022 | 0.84022 | 0.84022 | 0.0 | 1.26 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.22 Other | | 0.01596 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67543e+06 ave 1.67543e+06 max 1.67543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675426 Ave neighs/atom = 837.713 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.876263098751, Press = 0.385294672095442 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2054.4106 -2054.4106 -2133.0598 -2133.0598 304.38029 304.38029 84273.606 84273.606 16.696167 16.696167 56000 -2050.8576 -2050.8576 -2130.7563 -2130.7563 309.21603 309.21603 84459.616 84459.616 -44.457425 -44.457425 Loop time of 65.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.089 | 64.089 | 64.089 | 0.0 | 98.17 Neigh | 0.91329 | 0.91329 | 0.91329 | 0.0 | 1.40 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.20 Other | | 0.01552 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66566e+06 ave 1.66566e+06 max 1.66566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665656 Ave neighs/atom = 832.828 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.847624970441, Press = 0.112531870973327 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2050.8576 -2050.8576 -2130.7563 -2130.7563 309.21603 309.21603 84459.616 84459.616 -44.457425 -44.457425 57000 -2050.4633 -2050.4633 -2131.8106 -2131.8106 314.82248 314.82248 84609.461 84609.461 -133.91044 -133.91044 Loop time of 62.4698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.34 | 61.34 | 61.34 | 0.0 | 98.19 Neigh | 0.84979 | 0.84979 | 0.84979 | 0.0 | 1.36 Comm | 0.094778 | 0.094778 | 0.094778 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16945 | 0.16945 | 0.16945 | 0.0 | 0.27 Other | | 0.0157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6604e+06 ave 1.6604e+06 max 1.6604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660404 Ave neighs/atom = 830.202 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.872055072442, Press = -0.0283824300964386 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2050.4633 -2050.4633 -2131.8106 -2131.8106 314.82248 314.82248 84609.461 84609.461 -133.91044 -133.91044 58000 -2050.4267 -2050.4267 -2131.7401 -2131.7401 314.6914 314.6914 84503.671 84503.671 -82.192348 -82.192348 Loop time of 64.618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.949 hours/ns, 15.476 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.395 | 63.395 | 63.395 | 0.0 | 98.11 Neigh | 0.94339 | 0.94339 | 0.94339 | 0.0 | 1.46 Comm | 0.07433 | 0.07433 | 0.07433 | 0.0 | 0.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.26 Other | | 0.03571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66321e+06 ave 1.66321e+06 max 1.66321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663206 Ave neighs/atom = 831.603 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.863821082065, Press = -0.0677396132517014 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -2050.4267 -2050.4267 -2131.7401 -2131.7401 314.6914 314.6914 84503.671 84503.671 -82.192348 -82.192348 59000 -2051.6717 -2051.6717 -2132.7981 -2132.7981 313.96774 313.96774 84357.256 84357.256 2.1553342 2.1553342 Loop time of 64.2748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.344 ns/day, 17.854 hours/ns, 15.558 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.111 | 63.111 | 63.111 | 0.0 | 98.19 Neigh | 0.92944 | 0.92944 | 0.92944 | 0.0 | 1.45 Comm | 0.089037 | 0.089037 | 0.089037 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.20 Other | | 0.01567 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66484e+06 ave 1.66484e+06 max 1.66484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664844 Ave neighs/atom = 832.422 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.863853587652, Press = -0.311398014182603 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -2051.6717 -2051.6717 -2132.7981 -2132.7981 313.96774 313.96774 84357.256 84357.256 2.1553342 2.1553342 60000 -2050.3209 -2050.3209 -2130.3302 -2130.3302 309.64411 309.64411 84558.028 84558.028 -98.43984 -98.43984 Loop time of 72.332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.092 hours/ns, 13.825 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.031 | 71.031 | 71.031 | 0.0 | 98.20 Neigh | 0.96195 | 0.96195 | 0.96195 | 0.0 | 1.33 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.16 Output | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 0.01 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.25 Other | | 0.03571 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65979e+06 ave 1.65979e+06 max 1.65979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659792 Ave neighs/atom = 829.896 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.892636593743, Press = -0.339185684890242 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -2050.3209 -2050.3209 -2130.3302 -2130.3302 309.64411 309.64411 84558.028 84558.028 -98.43984 -98.43984 61000 -2052.135 -2052.135 -2133.1615 -2133.1615 313.58058 313.58058 84565.115 84565.115 -140.32392 -140.32392 Loop time of 69.9008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.417 hours/ns, 14.306 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.714 | 68.714 | 68.714 | 0.0 | 98.30 Neigh | 0.93053 | 0.93053 | 0.93053 | 0.0 | 1.33 Comm | 0.090262 | 0.090262 | 0.090262 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.19 Other | | 0.0358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12697 ave 12697 max 12697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66188e+06 ave 1.66188e+06 max 1.66188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661882 Ave neighs/atom = 830.941 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.864689406043, Press = -0.201176580268155 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -2052.135 -2052.135 -2133.1615 -2133.1615 313.58058 313.58058 84565.115 84565.115 -140.32392 -140.32392 62000 -2050.838 -2050.838 -2131.5012 -2131.5012 312.17479 312.17479 84714.552 84714.552 -223.74427 -223.74427 Loop time of 73.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.528 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.598 | 72.598 | 72.598 | 0.0 | 98.21 Neigh | 0.96387 | 0.96387 | 0.96387 | 0.0 | 1.30 Comm | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.25 Other | | 0.03569 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65561e+06 ave 1.65561e+06 max 1.65561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655612 Ave neighs/atom = 827.806 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.874955251628, Press = -0.415747453763874 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -2050.838 -2050.838 -2131.5012 -2131.5012 312.17479 312.17479 84714.552 84714.552 -223.74427 -223.74427 63000 -2048.4202 -2048.4202 -2129.4122 -2129.4122 313.44731 313.44731 84679.019 84679.019 -143.95144 -143.95144 Loop time of 66.5802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.494 hours/ns, 15.019 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.413 | 65.413 | 65.413 | 0.0 | 98.25 Neigh | 0.84318 | 0.84318 | 0.84318 | 0.0 | 1.27 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.20 Other | | 0.03575 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65565e+06 ave 1.65565e+06 max 1.65565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655652 Ave neighs/atom = 827.826 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.902723464339, Press = -0.373747913108509 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -2048.4202 -2048.4202 -2129.4122 -2129.4122 313.44731 313.44731 84679.019 84679.019 -143.95144 -143.95144 64000 -2050.1995 -2050.1995 -2131.745 -2131.745 315.5897 315.5897 84352.037 84352.037 30.853859 30.853859 Loop time of 66.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.093 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.194 | 65.194 | 65.194 | 0.0 | 98.40 Neigh | 0.82156 | 0.82156 | 0.82156 | 0.0 | 1.24 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.17 Other | | 0.0156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66539e+06 ave 1.66539e+06 max 1.66539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665394 Ave neighs/atom = 832.697 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.927663675573, Press = -0.245243931998005 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -2050.1995 -2050.1995 -2131.745 -2131.745 315.5897 315.5897 84352.037 84352.037 30.853859 30.853859 65000 -2052.3519 -2052.3519 -2134.4605 -2134.4605 317.76881 317.76881 84236.579 84236.579 59.795029 59.795029 Loop time of 64.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.819 hours/ns, 15.589 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.851 | 62.851 | 62.851 | 0.0 | 97.98 Neigh | 0.90846 | 0.90846 | 0.90846 | 0.0 | 1.42 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20013 | 0.20013 | 0.20013 | 0.0 | 0.31 Other | | 0.05554 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66785e+06 ave 1.66785e+06 max 1.66785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667850 Ave neighs/atom = 833.925 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.907098106172, Press = -0.175241614086935 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -2052.3519 -2052.3519 -2134.4605 -2134.4605 317.76881 317.76881 84236.579 84236.579 59.795029 59.795029 66000 -2048.9521 -2048.9521 -2129.8512 -2129.8512 313.08787 313.08787 84551.79 84551.79 -75.973795 -75.973795 Loop time of 58.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.197 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.133 | 57.133 | 57.133 | 0.0 | 98.25 Neigh | 0.74783 | 0.74783 | 0.74783 | 0.0 | 1.29 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.21 Other | | 0.03574 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66272e+06 ave 1.66272e+06 max 1.66272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662722 Ave neighs/atom = 831.361 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.888356716021, Press = -0.152639604113352 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -2048.9521 -2048.9521 -2129.8512 -2129.8512 313.08787 313.08787 84551.79 84551.79 -75.973795 -75.973795 67000 -2050.0591 -2050.0591 -2131.7308 -2131.7308 316.07814 316.07814 84754.974 84754.974 -238.50793 -238.50793 Loop time of 61.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.963 | 59.963 | 59.963 | 0.0 | 98.26 Neigh | 0.81828 | 0.81828 | 0.81828 | 0.0 | 1.34 Comm | 0.094299 | 0.094299 | 0.094299 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.18 Other | | 0.03577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65921e+06 ave 1.65921e+06 max 1.65921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659214 Ave neighs/atom = 829.607 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.878206887358, Press = -0.0134126417493119 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -2050.0591 -2050.0591 -2131.7308 -2131.7308 316.07814 316.07814 84754.974 84754.974 -238.50793 -238.50793 68000 -2052.469 -2052.469 -2132.0867 -2132.0867 308.12859 308.12859 84774.423 84774.423 -279.04247 -279.04247 Loop time of 60.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.513 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.584 | 59.584 | 59.584 | 0.0 | 98.39 Neigh | 0.73173 | 0.73173 | 0.73173 | 0.0 | 1.21 Comm | 0.094605 | 0.094605 | 0.094605 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.22 Other | | 0.01572 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65824e+06 ave 1.65824e+06 max 1.65824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658236 Ave neighs/atom = 829.118 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.875931799832, Press = -0.229464257321094 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -2052.469 -2052.469 -2132.0867 -2132.0867 308.12859 308.12859 84774.423 84774.423 -279.04247 -279.04247 69000 -2051.3018 -2051.3018 -2132.2459 -2132.2459 313.26186 313.26186 84908.119 84908.119 -364.5527 -364.5527 Loop time of 64.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.038 hours/ns, 15.400 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.9 | 63.9 | 63.9 | 0.0 | 98.40 Neigh | 0.7874 | 0.7874 | 0.7874 | 0.0 | 1.21 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.17 Other | | 0.01554 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65401e+06 ave 1.65401e+06 max 1.65401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654008 Ave neighs/atom = 827.004 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.876702606531, Press = -0.265474019233603 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -2051.3018 -2051.3018 -2132.2459 -2132.2459 313.26186 313.26186 84908.119 84908.119 -364.5527 -364.5527 70000 -2049.4206 -2049.4206 -2132.999 -2132.999 323.45704 323.45704 84580.76 84580.76 -112.6439 -112.6439 Loop time of 61.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.948 hours/ns, 16.390 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.063 | 60.063 | 60.063 | 0.0 | 98.44 Neigh | 0.70835 | 0.70835 | 0.70835 | 0.0 | 1.16 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090968 | 0.090968 | 0.090968 | 0.0 | 0.15 Other | | 0.03567 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65963e+06 ave 1.65963e+06 max 1.65963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659630 Ave neighs/atom = 829.815 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.87536105515, Press = -0.199442693288058 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -2049.4206 -2049.4206 -2132.999 -2132.999 323.45704 323.45704 84580.76 84580.76 -112.6439 -112.6439 71000 -2049.7136 -2049.7136 -2130.3543 -2130.3543 312.08789 312.08789 84432.764 84432.764 -9.3690173 -9.3690173 Loop time of 59.849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.625 hours/ns, 16.709 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.874 | 58.874 | 58.874 | 0.0 | 98.37 Neigh | 0.75235 | 0.75235 | 0.75235 | 0.0 | 1.26 Comm | 0.095493 | 0.095493 | 0.095493 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.18 Other | | 0.01695 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12719 ave 12719 max 12719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66471e+06 ave 1.66471e+06 max 1.66471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664708 Ave neighs/atom = 832.354 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.880494912607, Press = -0.0710505775632958 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -2049.7136 -2049.7136 -2130.3543 -2130.3543 312.08789 312.08789 84432.764 84432.764 -9.3690173 -9.3690173 72000 -2048.8534 -2048.8534 -2130.3584 -2130.3584 315.43275 315.43275 84490.478 84490.478 -44.592002 -44.592002 Loop time of 76.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.109 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.834 | 74.834 | 74.834 | 0.0 | 98.10 Neigh | 1.066 | 1.066 | 1.066 | 0.0 | 1.40 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.23 Other | | 0.05045 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6655e+06 ave 1.6655e+06 max 1.6655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665502 Ave neighs/atom = 832.751 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.883241392754, Press = 0.00997066653010223 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -2048.8534 -2048.8534 -2130.3584 -2130.3584 315.43275 315.43275 84490.478 84490.478 -44.592002 -44.592002 73000 -2051.016 -2051.016 -2131.7156 -2131.7156 312.31582 312.31582 84341.382 84341.382 27.388854 27.388854 Loop time of 66.3344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.426 hours/ns, 15.075 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.152 | 65.152 | 65.152 | 0.0 | 98.22 Neigh | 0.88196 | 0.88196 | 0.88196 | 0.0 | 1.33 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.26 Other | | 0.01583 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12695 ave 12695 max 12695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67084e+06 ave 1.67084e+06 max 1.67084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670844 Ave neighs/atom = 835.422 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.891257664892, Press = 0.207283943582759 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -2051.016 -2051.016 -2131.7156 -2131.7156 312.31582 312.31582 84341.382 84341.382 27.388854 27.388854 74000 -2052.894 -2052.894 -2131.8894 -2131.8894 305.72055 305.72055 84215.411 84215.411 79.99677 79.99677 Loop time of 69.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.932 | 67.932 | 67.932 | 0.0 | 98.24 Neigh | 0.95939 | 0.95939 | 0.95939 | 0.0 | 1.39 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.19 Other | | 0.01535 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67215e+06 ave 1.67215e+06 max 1.67215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672148 Ave neighs/atom = 836.074 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.880536114007, Press = 0.087075692306414 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -2052.894 -2052.894 -2131.8894 -2131.8894 305.72055 305.72055 84215.411 84215.411 79.99677 79.99677 75000 -2044.7487 -2044.7487 -2127.3415 -2127.3415 319.64281 319.64281 84570.631 84570.631 -36.151572 -36.151572 Loop time of 66.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.574 hours/ns, 14.955 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.784 | 65.784 | 65.784 | 0.0 | 98.38 Neigh | 0.72755 | 0.72755 | 0.72755 | 0.0 | 1.09 Comm | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.19 Other | | 0.01559 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66274e+06 ave 1.66274e+06 max 1.66274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662740 Ave neighs/atom = 831.37 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.895077655138, Press = 0.221203560991523 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -2044.7487 -2044.7487 -2127.3415 -2127.3415 319.64281 319.64281 84570.631 84570.631 -36.151572 -36.151572 76000 -2050.3933 -2050.3933 -2131.206 -2131.206 312.75344 312.75344 84619.241 84619.241 -146.53891 -146.53891 Loop time of 61.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.412 ns/day, 16.995 hours/ns, 16.345 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.996 | 59.996 | 59.996 | 0.0 | 98.06 Neigh | 0.90626 | 0.90626 | 0.90626 | 0.0 | 1.48 Comm | 0.13445 | 0.13445 | 0.13445 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.18 Other | | 0.03355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12721 ave 12721 max 12721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6607e+06 ave 1.6607e+06 max 1.6607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660704 Ave neighs/atom = 830.352 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.925065750056, Press = 0.0744492461209358 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -2050.3933 -2050.3933 -2131.206 -2131.206 312.75344 312.75344 84619.241 84619.241 -146.53891 -146.53891 77000 -2052.2098 -2052.2098 -2131.4084 -2131.4084 306.50692 306.50692 84597.173 84597.173 -161.95462 -161.95462 Loop time of 58.8892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.358 hours/ns, 16.981 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.956 | 57.956 | 57.956 | 0.0 | 98.42 Neigh | 0.71318 | 0.71318 | 0.71318 | 0.0 | 1.21 Comm | 0.07432 | 0.07432 | 0.07432 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.19 Other | | 0.03579 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12713 ave 12713 max 12713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66163e+06 ave 1.66163e+06 max 1.66163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661626 Ave neighs/atom = 830.813 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.927253447432, Press = -0.0353073306756638 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -2052.2098 -2052.2098 -2131.4084 -2131.4084 306.50692 306.50692 84597.173 84597.173 -161.95462 -161.95462 78000 -2053.7532 -2053.7532 -2135.6261 -2135.6261 316.85632 316.85632 84399.317 84399.317 -71.007658 -71.007658 Loop time of 53.5376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.872 hours/ns, 18.678 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.6 | 52.6 | 52.6 | 0.0 | 98.25 Neigh | 0.67848 | 0.67848 | 0.67848 | 0.0 | 1.27 Comm | 0.093461 | 0.093461 | 0.093461 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.24 Other | | 0.03561 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66623e+06 ave 1.66623e+06 max 1.66623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666226 Ave neighs/atom = 833.113 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.916455399002, Press = -0.148618965110126 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -2053.7532 -2053.7532 -2135.6261 -2135.6261 316.85632 316.85632 84399.317 84399.317 -71.007658 -71.007658 79000 -2047.4944 -2047.4944 -2129.9184 -2129.9184 318.98962 318.98962 84679.677 84679.677 -132.54131 -132.54131 Loop time of 50.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.955 hours/ns, 19.906 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.506 | 49.506 | 49.506 | 0.0 | 98.54 Neigh | 0.53067 | 0.53067 | 0.53067 | 0.0 | 1.06 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.22 Other | | 0.01562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12687 ave 12687 max 12687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65684e+06 ave 1.65684e+06 max 1.65684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656838 Ave neighs/atom = 828.419 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.905398815378, Press = -0.240647937898618 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -2047.4944 -2047.4944 -2129.9184 -2129.9184 318.98962 318.98962 84679.677 84679.677 -132.54131 -132.54131 80000 -2050.4475 -2050.4475 -2133.2271 -2133.2271 320.36561 320.36561 84441.188 84441.188 -48.318059 -48.318059 Loop time of 51.4515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.653 | 50.653 | 50.653 | 0.0 | 98.45 Neigh | 0.55719 | 0.55719 | 0.55719 | 0.0 | 1.08 Comm | 0.094738 | 0.094738 | 0.094738 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.25 Other | | 0.01558 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66073e+06 ave 1.66073e+06 max 1.66073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660730 Ave neighs/atom = 830.365 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.937470561395, Press = -0.323574718585611 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -2050.4475 -2050.4475 -2133.2271 -2133.2271 320.36561 320.36561 84441.188 84441.188 -48.318059 -48.318059 81000 -2054.1137 -2054.1137 -2131.6533 -2131.6533 300.0861 300.0861 84267.5 84267.5 22.756007 22.756007 Loop time of 49.1038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.640 hours/ns, 20.365 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.26 | 48.26 | 48.26 | 0.0 | 98.28 Neigh | 0.60281 | 0.60281 | 0.60281 | 0.0 | 1.23 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.18 Other | | 0.01564 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66312e+06 ave 1.66312e+06 max 1.66312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663116 Ave neighs/atom = 831.558 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.918558363002, Press = -0.407186015355783 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -2054.1137 -2054.1137 -2131.6533 -2131.6533 300.0861 300.0861 84267.5 84267.5 22.756007 22.756007 82000 -2049.1912 -2049.1912 -2130.2576 -2130.2576 313.73519 313.73519 84194.629 84194.629 153.35215 153.35215 Loop time of 79.7 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.139 hours/ns, 12.547 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.297 | 78.297 | 78.297 | 0.0 | 98.24 Neigh | 1.0846 | 1.0846 | 1.0846 | 0.0 | 1.36 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.22 Other | | 0.02339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12743 ave 12743 max 12743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66025e+06 ave 1.66025e+06 max 1.66025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660252 Ave neighs/atom = 830.126 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.918933727705, Press = -0.470578165807356 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -2049.1912 -2049.1912 -2130.2576 -2130.2576 313.73519 313.73519 84194.629 84194.629 153.35215 153.35215 83000 -2048.3981 -2048.3981 -2132.4595 -2132.4595 325.32606 325.32606 84217.737 84217.737 133.1626 133.1626 Loop time of 82.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.967 hours/ns, 12.095 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.163 | 81.163 | 81.163 | 0.0 | 98.16 Neigh | 1.1568 | 1.1568 | 1.1568 | 0.0 | 1.40 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.23 Other | | 0.03569 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6665e+06 ave 1.6665e+06 max 1.6665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666496 Ave neighs/atom = 833.248 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.928182996947, Press = -0.334035726774726 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -2048.3981 -2048.3981 -2132.4595 -2132.4595 325.32606 325.32606 84217.737 84217.737 133.1626 133.1626 84000 -2053.9723 -2053.9723 -2133.6581 -2133.6581 308.39229 308.39229 84086.854 84086.854 138.91596 138.91596 Loop time of 73.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.504 | 72.504 | 72.504 | 0.0 | 98.18 Neigh | 0.95464 | 0.95464 | 0.95464 | 0.0 | 1.29 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.27 Other | | 0.05572 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12731 ave 12731 max 12731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67019e+06 ave 1.67019e+06 max 1.67019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670190 Ave neighs/atom = 835.095 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.896277541953, Press = -0.1155112277467 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -2053.9723 -2053.9723 -2133.6581 -2133.6581 308.39229 308.39229 84086.854 84086.854 138.91596 138.91596 85000 -2052.1488 -2052.1488 -2131.052 -2131.052 305.36368 305.36368 84030.37 84030.37 218.28113 218.28113 Loop time of 77.1405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.428 hours/ns, 12.963 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.921 | 75.921 | 75.921 | 0.0 | 98.42 Neigh | 0.91816 | 0.91816 | 0.91816 | 0.0 | 1.19 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.20 Other | | 0.03574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12737 ave 12737 max 12737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66815e+06 ave 1.66815e+06 max 1.66815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668146 Ave neighs/atom = 834.073 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.891742822638, Press = -0.228936724312533 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -2052.1488 -2052.1488 -2131.052 -2131.052 305.36368 305.36368 84030.37 84030.37 218.28113 218.28113 86000 -2047.9995 -2047.9995 -2130.6773 -2130.6773 319.97162 319.97162 84148.163 84148.163 190.23671 190.23671 Loop time of 74.1469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.165 ns/day, 20.596 hours/ns, 13.487 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.115 | 73.115 | 73.115 | 0.0 | 98.61 Neigh | 0.82777 | 0.82777 | 0.82777 | 0.0 | 1.12 Comm | 0.075243 | 0.075243 | 0.075243 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.15 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12725 ave 12725 max 12725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66955e+06 ave 1.66955e+06 max 1.66955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669548 Ave neighs/atom = 834.774 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.902351149924, Press = -0.153525629384857 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -2047.9995 -2047.9995 -2130.6773 -2130.6773 319.97162 319.97162 84148.163 84148.163 190.23671 190.23671 87000 -2052.0091 -2052.0091 -2132.2182 -2132.2182 310.41748 310.41748 83859.496 83859.496 330.61594 330.61594 Loop time of 66.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.519 | 65.519 | 65.519 | 0.0 | 98.19 Neigh | 0.94657 | 0.94657 | 0.94657 | 0.0 | 1.42 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 0.19 Other | | 0.01566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12767 ave 12767 max 12767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67337e+06 ave 1.67337e+06 max 1.67337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673372 Ave neighs/atom = 836.686 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.927150905525, Press = -0.158786528613594 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -2052.0091 -2052.0091 -2132.2182 -2132.2182 310.41748 310.41748 83859.496 83859.496 330.61594 330.61594 88000 -2048.4942 -2048.4942 -2132.1137 -2132.1137 323.6162 323.6162 83979.417 83979.417 297.35449 297.35449 Loop time of 55.454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.558 ns/day, 15.404 hours/ns, 18.033 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 | 54.462 | 54.462 | 54.462 | 0.0 | 98.21 Neigh | 0.69075 | 0.69075 | 0.69075 | 0.0 | 1.25 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 0.24 Other | | 0.01556 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66869e+06 ave 1.66869e+06 max 1.66869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668690 Ave neighs/atom = 834.345 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.941385129769, Press = -0.13483822402132 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -2048.4942 -2048.4942 -2132.1137 -2132.1137 323.6162 323.6162 83979.417 83979.417 297.35449 297.35449 89000 -2050.3783 -2050.3783 -2131.2567 -2131.2567 313.00814 313.00814 83804.7 83804.7 390.7792 390.7792 Loop time of 86.6694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.075 hours/ns, 11.538 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.241 | 85.241 | 85.241 | 0.0 | 98.35 Neigh | 1.0582 | 1.0582 | 1.0582 | 0.0 | 1.22 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 0.22 Other | | 0.01817 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67621e+06 ave 1.67621e+06 max 1.67621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676210 Ave neighs/atom = 838.105 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.94939200786, Press = -0.117799654172892 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -2050.3783 -2050.3783 -2131.2567 -2131.2567 313.00814 313.00814 83804.7 83804.7 390.7792 390.7792 90000 -2051.8473 -2051.8473 -2131.3513 -2131.3513 307.68883 307.68883 84028.755 84028.755 209.46682 209.46682 Loop time of 79.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.504 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.671 | 78.671 | 78.671 | 0.0 | 98.37 Neigh | 0.99136 | 0.99136 | 0.99136 | 0.0 | 1.24 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.16 Other | | 0.05335 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67271e+06 ave 1.67271e+06 max 1.67271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672712 Ave neighs/atom = 836.356 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.929013978838, Press = 0.00195458635937932 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -2051.8473 -2051.8473 -2131.3513 -2131.3513 307.68883 307.68883 84028.755 84028.755 209.46682 209.46682 91000 -2050.0329 -2050.0329 -2131.18 -2131.18 314.04734 314.04734 84232.113 84232.113 99.916352 99.916352 Loop time of 69.1411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.001 | 68.001 | 68.001 | 0.0 | 98.35 Neigh | 0.82954 | 0.82954 | 0.82954 | 0.0 | 1.20 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 0.25 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66923e+06 ave 1.66923e+06 max 1.66923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669230 Ave neighs/atom = 834.615 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.933900939998, Press = -0.0353212278548 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -2050.0329 -2050.0329 -2131.18 -2131.18 314.04734 314.04734 84232.113 84232.113 99.916352 99.916352 92000 -2049.0211 -2049.0211 -2130.8857 -2130.8857 316.82432 316.82432 84432.934 84432.934 3.2761014 3.2761014 Loop time of 61.6853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.684 | 60.684 | 60.684 | 0.0 | 98.38 Neigh | 0.70287 | 0.70287 | 0.70287 | 0.0 | 1.14 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.27 Other | | 0.01563 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66277e+06 ave 1.66277e+06 max 1.66277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662772 Ave neighs/atom = 831.386 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.937721980648, Press = -0.0934272236322017 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -2049.0211 -2049.0211 -2130.8857 -2130.8857 316.82432 316.82432 84432.934 84432.934 3.2761014 3.2761014 93000 -2043.9933 -2043.9933 -2127.4624 -2127.4624 323.03416 323.03416 84436.843 84436.843 69.033675 69.033675 Loop time of 73.1798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.828 | 71.828 | 71.828 | 0.0 | 98.15 Neigh | 0.98841 | 0.98841 | 0.98841 | 0.0 | 1.35 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 0.23 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66399e+06 ave 1.66399e+06 max 1.66399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663992 Ave neighs/atom = 831.996 Neighbor list builds = 13 Dangerous builds = 0 84389.3838297942 LAMMPS calculation completed