LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000448942 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 60288.8859383621 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20622.237 -20622.237 -20794.446 -20794.446 333.15 333.15 60288.886 60288.886 3050.9426 3050.9426 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30522 351.30522 60294.103 60294.103 3823.8761 3823.8761 Loop time of 48.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.365 hours/ns, 20.783 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.79 | 47.79 | 47.79 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073886 | 0.073886 | 0.073886 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2299 | 0.2299 | 0.2299 | 0.0 | 0.48 Other | | 0.02142 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30522 351.30522 60294.103 60294.103 3823.8761 3823.8761 2000 -20452.178 -20452.178 -20624.169 -20624.169 332.72872 332.72872 60349.624 60349.624 772.89217 772.89217 Loop time of 57.6602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.017 hours/ns, 17.343 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 | 57.227 | 57.227 | 57.227 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093364 | 0.093364 | 0.093364 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29845 | 0.29845 | 0.29845 | 0.0 | 0.52 Other | | 0.0413 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800394 ave 800394 max 800394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800394 Ave neighs/atom = 200.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20452.178 -20452.178 -20624.169 -20624.169 332.72872 332.72872 60349.624 60349.624 772.89217 772.89217 3000 -20452.457 -20452.457 -20627.968 -20627.968 339.53653 339.53653 60368.296 60368.296 -382.25052 -382.25052 Loop time of 66.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.525 hours/ns, 14.995 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.121 | 66.121 | 66.121 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073327 | 0.073327 | 0.073327 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45326 | 0.45326 | 0.45326 | 0.0 | 0.68 Other | | 0.0409 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20452.457 -20452.457 -20627.968 -20627.968 339.53653 339.53653 60368.296 60368.296 -382.25052 -382.25052 4000 -20448.538 -20448.538 -20630.654 -20630.654 352.31599 352.31599 60380.654 60380.654 -1402.5557 -1402.5557 Loop time of 65.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.206 hours/ns, 15.257 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.923 | 64.923 | 64.923 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.45622 | 0.45622 | 0.45622 | 0.0 | 0.70 Other | | 0.06116 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800322 ave 800322 max 800322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800322 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20448.538 -20448.538 -20630.654 -20630.654 352.31599 352.31599 60380.654 60380.654 -1402.5557 -1402.5557 5000 -20452.561 -20452.561 -20621.044 -20621.044 325.94218 325.94218 60351.356 60351.356 552.64354 552.64354 Loop time of 71.7755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.s/day, 19.504 hours/ns, 14.242 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.762 | 69.762 | 69.762 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35856 | 0.35856 | 0.35856 | 0.0 | 0.51 Other | | 0.04081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.686573116051, Press = 131.907413108955 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20514.774 -20514.774 -20651.719 -20651.719 264.9289 264.9289 60315.781 60315.781 1746.7994 1746.7994 6000 -20512.028 -20512.028 -20654.493 -20654.493 275.60819 275.60819 60319.801 60319.801 1489.2335 1489.2335 Loop time of 65.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.219 hours/ns, 15.247 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.963 | 64.963 | 64.963 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 0.63 Other | | 0.0812 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800170 ave 800170 max 800170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800170 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503226368407, Press = 21.2046363137522 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20512.028 -20512.028 -20654.493 -20654.493 275.60819 275.60819 60319.801 60319.801 1489.2335 1489.2335 7000 -20512.685 -20512.685 -20652.867 -20652.867 271.19057 271.19057 60333.44 60333.44 412.04627 412.04627 Loop time of 68.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.058 hours/ns, 14.576 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.933 | 67.933 | 67.933 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27269 | 0.27269 | 0.27269 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32105 | 0.32105 | 0.32105 | 0.0 | 0.47 Other | | 0.08103 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 a 8195 ave 8195 max 8195 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: 800288 ave 800288 max 800288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800288 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022859696475, Press = 18.8886183683999 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20470.919 -20470.919 -20629.918 -20629.918 307.5949 307.5949 60290.736 60290.736 3958.7223 3958.7223 8000 -20471.736 -20471.736 -20636.678 -20636.678 319.09127 319.09127 60374.215 60374.215 -1197.5672 -1197.5672 Loop time of 67.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.743 hours/ns, 14.821 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.861 | 66.861 | 66.861 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21233 | 0.21233 | 0.21233 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3594 | 0.3594 | 0.3594 | 0.0 | 0.53 Other | | 0.04113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968856057535, Press = 18.185701214769 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20471.736 -20471.736 -20636.678 -20636.678 319.09127 319.09127 60374.215 60374.215 -1197.5672 -1197.5672 9000 -20474.849 -20474.849 -20634.869 -20634.869 309.56966 309.56966 60376.5 60376.5 -1657.7514 -1657.7514 Loop time of 65.9587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.365 | 65.365 | 65.365 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092405 | 0.092405 | 0.092405 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43963 | 0.43963 | 0.43963 | 0.0 | 0.67 Other | | 0.06149 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.497906173976, Press = 0.259820034973905 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20474.849 -20474.849 -20634.869 -20634.869 309.56966 309.56966 60376.5 60376.5 -1657.7514 -1657.7514 10000 -20470.267 -20470.267 -20636.097 -20636.097 320.80962 320.80962 60343.745 60343.745 671.71958 671.71958 Loop time of 67.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.616 hours/ns, 14.922 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.565 | 66.565 | 66.565 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071689 | 0.071689 | 0.071689 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35937 | 0.35937 | 0.35937 | 0.0 | 0.54 Other | | 0.02108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800272 ave 800272 max 800272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800272 Ave neighs/atom = 200.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.510509323784, Press = -1.22791166341669 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20470.267 -20470.267 -20636.097 -20636.097 320.80962 320.80962 60343.745 60343.745 671.71958 671.71958 11000 -20469.048 -20469.048 -20631.774 -20631.774 314.80413 314.80413 60317.931 60317.931 2183.5466 2183.5466 Loop time of 66.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.357 hours/ns, 15.132 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.656 | 65.656 | 65.656 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092514 | 0.092514 | 0.092514 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3107 | 0.3107 | 0.3107 | 0.0 | 0.47 Other | | 0.02514 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5808040934, Press = 6.61135481428635 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20469.048 -20469.048 -20631.774 -20631.774 314.80413 314.80413 60317.931 60317.931 2183.5466 2183.5466 12000 -20471.869 -20471.869 -20635.828 -20635.828 317.18892 317.18892 60366.071 60366.071 -1089.55 -1089.55 Loop time of 65.8799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.326 | 65.326 | 65.326 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072303 | 0.072303 | 0.072303 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44047 | 0.44047 | 0.44047 | 0.0 | 0.67 Other | | 0.04127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800356 ave 800356 max 800356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800356 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924067804525, Press = 4.38510177896746 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20471.869 -20471.869 -20635.828 -20635.828 317.18892 317.18892 60366.071 60366.071 -1089.55 -1089.55 13000 -20469.991 -20469.991 -20630.341 -20630.341 310.20775 310.20775 60356.211 60356.211 -367.48284 -367.48284 Loop time of 64.6942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.971 hours/ns, 15.457 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.13 | 64.13 | 64.13 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36998 | 0.36998 | 0.36998 | 0.0 | 0.57 Other | | 0.04117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800270 ave 800270 max 800270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800270 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98196981728, Press = 1.42642659356965 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20469.991 -20469.991 -20630.341 -20630.341 310.20775 310.20775 60356.211 60356.211 -367.48284 -367.48284 14000 -20471.42 -20471.42 -20634.177 -20634.177 314.8631 314.8631 60317.028 60317.028 2228.2675 2228.2675 Loop time of 64.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.735 | 63.735 | 63.735 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071767 | 0.071767 | 0.071767 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41047 | 0.41047 | 0.41047 | 0.0 | 0.64 Other | | 0.02104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800312 ave 800312 max 800312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800312 Ave neighs/atom = 200.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.054332555442, Press = 1.95580973686766 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20471.42 -20471.42 -20634.177 -20634.177 314.8631 314.8631 60317.028 60317.028 2228.2675 2228.2675 15000 -20470.098 -20470.098 -20631.77 -20631.77 312.76583 312.76583 60327.295 60327.295 1455.9591 1455.9591 Loop time of 63.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.053 | 63.053 | 63.053 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072097 | 0.072097 | 0.072097 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29988 | 0.29988 | 0.29988 | 0.0 | 0.47 Other | | 0.03113 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941024466096, Press = 7.15859692655989 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20470.098 -20470.098 -20631.77 -20631.77 312.76583 312.76583 60327.295 60327.295 1455.9591 1455.9591 16000 -20473.904 -20473.904 -20632.39 -20632.39 306.60205 306.60205 60409.566 60409.566 -3963.8831 -3963.8831 Loop time of 67.1371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.649 hours/ns, 14.895 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.674 | 66.674 | 66.674 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09215 | 0.09215 | 0.09215 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30011 | 0.30011 | 0.30011 | 0.0 | 0.45 Other | | 0.07121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800296 ave 800296 max 800296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800296 Ave neighs/atom = 200.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040645245082, Press = 0.890947462621922 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20473.904 -20473.904 -20632.39 -20632.39 306.60205 306.60205 60409.566 60409.566 -3963.8831 -3963.8831 17000 -20466.969 -20466.969 -20635.049 -20635.049 325.16284 325.16284 60361.309 60361.309 -365.27201 -365.27201 Loop time of 76.1113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.547 | 75.547 | 75.547 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071778 | 0.071778 | 0.071778 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47104 | 0.47104 | 0.47104 | 0.0 | 0.62 Other | | 0.02124 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210797833274, Press = -0.653131328782348 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20466.969 -20466.969 -20635.049 -20635.049 325.16284 325.16284 60361.309 60361.309 -365.27201 -365.27201 18000 -20474.666 -20474.666 -20635.147 -20635.147 310.46049 310.46049 60344.463 60344.463 651.98502 651.98502 Loop time of 74.5523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.709 hours/ns, 13.413 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.876 | 73.876 | 73.876 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46163 | 0.46163 | 0.46163 | 0.0 | 0.62 Other | | 0.06155 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800244 ave 800244 max 800244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800244 Ave neighs/atom = 200.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203249997836, Press = 3.55625293909308 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20474.666 -20474.666 -20635.147 -20635.147 310.46049 310.46049 60344.463 60344.463 651.98502 651.98502 19000 -20471.628 -20471.628 -20631.669 -20631.669 309.61063 309.61063 60392.412 60392.412 -2425.58 -2425.58 Loop time of 74.7996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.778 hours/ns, 13.369 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.154 | 74.154 | 74.154 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39149 | 0.39149 | 0.39149 | 0.0 | 0.52 Other | | 0.1215 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800246 ave 800246 max 800246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800246 Ave neighs/atom = 200.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166908506302, Press = 2.49874925212425 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20471.628 -20471.628 -20631.669 -20631.669 309.61063 309.61063 60392.412 60392.412 -2425.58 -2425.58 20000 -20470.033 -20470.033 -20632.566 -20632.566 314.43 314.43 60354.893 60354.893 -7.9487263 -7.9487263 Loop time of 73.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.297 hours/ns, 13.686 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.533 | 72.533 | 72.533 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1116 | 0.1116 | 0.1116 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33364 | 0.33364 | 0.33364 | 0.0 | 0.46 Other | | 0.09107 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800254 ave 800254 max 800254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800254 Ave neighs/atom = 200.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157551657861, Press = -0.238466315075899 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20470.033 -20470.033 -20632.566 -20632.566 314.43 314.43 60354.893 60354.893 -7.9487263 -7.9487263 21000 -20473.872 -20473.872 -20633.742 -20633.742 309.28 309.28 60322.458 60322.458 1745.9104 1745.9104 Loop time of 74.902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.806 hours/ns, 13.351 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.168 | 74.168 | 74.168 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4996 | 0.4996 | 0.4996 | 0.0 | 0.67 Other | | 0.08133 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247132914285, Press = 1.81471609712681 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20473.872 -20473.872 -20633.742 -20633.742 309.28 309.28 60322.458 60322.458 1745.9104 1745.9104 22000 -20466.922 -20466.922 -20633.166 -20633.166 321.61091 321.61091 60347.976 60347.976 531.86741 531.86741 Loop time of 73.1163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.281 | 72.281 | 72.281 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.59177 | 0.59177 | 0.59177 | 0.0 | 0.81 Other | | 0.09129 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800352 ave 800352 max 800352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800352 Ave neighs/atom = 200.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.321406104384, Press = 1.97768177126028 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20466.922 -20466.922 -20633.166 -20633.166 321.61091 321.61091 60347.976 60347.976 531.86741 531.86741 23000 -20473.298 -20473.298 -20634.632 -20634.632 312.11187 312.11187 60364.559 60364.559 -869.34702 -869.34702 Loop time of 69.8963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.416 hours/ns, 14.307 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.223 | 69.223 | 69.223 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42091 | 0.42091 | 0.42091 | 0.0 | 0.60 Other | | 0.07955 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800246 ave 800246 max 800246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800246 Ave neighs/atom = 200.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34527058857, Press = 2.89879006519253 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20473.298 -20473.298 -20634.632 -20634.632 312.11187 312.11187 60364.559 60364.559 -869.34702 -869.34702 24000 -20474.357 -20474.357 -20634.872 -20634.872 310.5261 310.5261 60369.937 60369.937 -1205.2345 -1205.2345 Loop time of 66.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.575 hours/ns, 14.955 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.206 | 66.206 | 66.206 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092454 | 0.092454 | 0.092454 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50878 | 0.50878 | 0.50878 | 0.0 | 0.76 Other | | 0.0617 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800352 ave 800352 max 800352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800352 Ave neighs/atom = 200.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925959897191, Press = -0.704086927987356 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20457.252 -20457.252 -20628.844 -20628.844 331.95623 331.95623 60348.902 60348.902 418.70089 418.70089 25000 -20450.421 -20450.421 -20620.422 -20620.422 328.87838 328.87838 60333.29 60333.29 1607.0402 1607.0402 Loop time of 63.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.587 hours/ns, 15.795 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.737 | 62.737 | 62.737 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44173 | 0.44173 | 0.44173 | 0.0 | 0.70 Other | | 0.02106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800354 ave 800354 max 800354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800354 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853193376143, Press = -1.08880108121777 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20450.421 -20450.421 -20620.422 -20620.422 328.87838 328.87838 60333.29 60333.29 1607.0402 1607.0402 26000 -20457.016 -20457.016 -20625.453 -20625.453 325.85245 325.85245 60318.4 60318.4 2192.5184 2192.5184 Loop time of 59.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.413 hours/ns, 16.925 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.598 | 58.598 | 58.598 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093193 | 0.093193 | 0.093193 | 0.0 | 0.16 Output | 0.020073 | 0.020073 | 0.020073 | 0.0 | 0.03 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 0.56 Other | | 0.04114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800424 ave 800424 max 800424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800424 Ave neighs/atom = 200.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785244542001, Press = -1.67908412133056 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20457.016 -20457.016 -20625.453 -20625.453 325.85245 325.85245 60318.4 60318.4 2192.5184 2192.5184 27000 -20454.625 -20454.625 -20626.452 -20626.452 332.40997 332.40997 60341.029 60341.029 1054.337 1054.337 Loop time of 54.781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.217 hours/ns, 18.255 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.266 | 54.266 | 54.266 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38102 | 0.38102 | 0.38102 | 0.0 | 0.70 Other | | 0.02102 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800370 ave 800370 max 800370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800370 Ave neighs/atom = 200.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795533025655, Press = -2.48778277813464 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20454.625 -20454.625 -20626.452 -20626.452 332.40997 332.40997 60341.029 60341.029 1054.337 1054.337 28000 -20448.575 -20448.575 -20619.29 -20619.29 330.25994 330.25994 60331.251 60331.251 1689.1287 1689.1287 Loop time of 52.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.657 hours/ns, 18.951 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 | 52.369 | 52.369 | 52.369 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26281 | 0.26281 | 0.26281 | 0.0 | 0.50 Other | | 0.02131 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800342 ave 800342 max 800342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800342 Ave neighs/atom = 200.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768946872038, Press = -2.46182820036259 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20448.575 -20448.575 -20619.29 -20619.29 330.25994 330.25994 60331.251 60331.251 1689.1287 1689.1287 29000 -20448.159 -20448.159 -20619.337 -20619.337 331.15552 331.15552 60349.794 60349.794 627.30512 627.30512 Loop time of 49.07 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.379 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.681 | 48.681 | 48.681 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084721 | 0.084721 | 0.084721 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24294 | 0.24294 | 0.24294 | 0.0 | 0.50 Other | | 0.0615 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800418 ave 800418 max 800418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800418 Ave neighs/atom = 200.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802496049873, Press = -2.59888487341857 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20448.159 -20448.159 -20619.337 -20619.337 331.15552 331.15552 60349.794 60349.794 627.30512 627.30512 30000 -20457.659 -20457.659 -20623.941 -20623.941 321.68362 321.68362 60364.219 60364.219 -704.14812 -704.14812 Loop time of 47.9822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.328 hours/ns, 20.841 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 | 47.596 | 47.596 | 47.596 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093391 | 0.093391 | 0.093391 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24161 | 0.24161 | 0.24161 | 0.0 | 0.50 Other | | 0.05099 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800296 ave 800296 max 800296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800296 Ave neighs/atom = 200.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787857580286, Press = -3.87008237834773 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20457.659 -20457.659 -20623.941 -20623.941 321.68362 321.68362 60364.219 60364.219 -704.14812 -704.14812 31000 -20449.388 -20449.388 -20621.886 -20621.886 333.70866 333.70866 60377.928 60377.928 -1356.7246 -1356.7246 Loop time of 56.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.757 hours/ns, 17.629 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.256 | 56.256 | 56.256 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29317 | 0.29317 | 0.29317 | 0.0 | 0.52 Other | | 0.06119 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800328 ave 800328 max 800328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800328 Ave neighs/atom = 200.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734127297614, Press = -2.8061562128348 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20449.388 -20449.388 -20621.886 -20621.886 333.70866 333.70866 60377.928 60377.928 -1356.7246 -1356.7246 32000 -20452.028 -20452.028 -20626.789 -20626.789 338.08646 338.08646 60365.65 60365.65 -459.03863 -459.03863 Loop time of 58.742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.317 hours/ns, 17.024 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 | 58.147 | 58.147 | 58.147 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45239 | 0.45239 | 0.45239 | 0.0 | 0.77 Other | | 0.0211 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800296 ave 800296 max 800296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800296 Ave neighs/atom = 200.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77557302025, Press = -1.15734634387472 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20452.028 -20452.028 -20626.789 -20626.789 338.08646 338.08646 60365.65 60365.65 -459.03863 -459.03863 33000 -20453.888 -20453.888 -20625.206 -20625.206 331.4278 331.4278 60346.915 60346.915 503.22173 503.22173 Loop time of 58.6911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.303 hours/ns, 17.038 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.113 | 58.113 | 58.113 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40366 | 0.40366 | 0.40366 | 0.0 | 0.69 Other | | 0.02101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702270912361, Press = -1.46643216075063 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20453.888 -20453.888 -20625.206 -20625.206 331.4278 331.4278 60346.915 60346.915 503.22173 503.22173 34000 -20447.532 -20447.532 -20616.385 -20616.385 326.6581 326.6581 60348.376 60348.376 530.50841 530.50841 Loop time of 58.8137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.337 hours/ns, 17.003 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.157 | 58.157 | 58.157 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47409 | 0.47409 | 0.47409 | 0.0 | 0.81 Other | | 0.0612 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800380 ave 800380 max 800380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800380 Ave neighs/atom = 200.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727846817636, Press = -2.18068773205265 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20447.532 -20447.532 -20616.385 -20616.385 326.6581 326.6581 60348.376 60348.376 530.50841 530.50841 35000 -20452.21 -20452.21 -20623.353 -20623.353 331.08714 331.08714 60367.673 60367.673 -726.04089 -726.04089 Loop time of 69.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.669 | 68.669 | 68.669 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32472 | 0.32472 | 0.32472 | 0.0 | 0.47 Other | | 0.06168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800356 ave 800356 max 800356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800356 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775090509147, Press = -3.66489269418074 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20452.21 -20452.21 -20623.353 -20623.353 331.08714 331.08714 60367.673 60367.673 -726.04089 -726.04089 36000 -20449.512 -20449.512 -20623.111 -20623.111 335.83961 335.83961 60370.585 60370.585 -895.15939 -895.15939 Loop time of 68.3015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.973 hours/ns, 14.641 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.775 | 67.775 | 67.775 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33181 | 0.33181 | 0.33181 | 0.0 | 0.49 Other | | 0.0211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862518910206, Press = -2.6065351326188 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20449.512 -20449.512 -20623.111 -20623.111 335.83961 335.83961 60370.585 60370.585 -895.15939 -895.15939 37000 -20448.05 -20448.05 -20622.704 -20622.704 337.88046 337.88046 60372.963 60372.963 -905.95346 -905.95346 Loop time of 68.9546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.424 | 68.424 | 68.424 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31483 | 0.31483 | 0.31483 | 0.0 | 0.46 Other | | 0.06146 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901582978537, Press = -2.12176973369601 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20448.05 -20448.05 -20622.704 -20622.704 337.88046 337.88046 60372.963 60372.963 -905.95346 -905.95346 38000 -20450.996 -20450.996 -20619.678 -20619.678 326.3277 326.3277 60366.34 60366.34 -853.14981 -853.14981 Loop time of 65.5015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.195 hours/ns, 15.267 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.92 | 64.92 | 64.92 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 0.60 Other | | 0.08117 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800318 ave 800318 max 800318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800318 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94886971605, Press = -1.69761119545153 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20450.996 -20450.996 -20619.678 -20619.678 326.3277 326.3277 60366.34 60366.34 -853.14981 -853.14981 39000 -20452.015 -20452.015 -20621.453 -20621.453 327.78921 327.78921 60371.955 60371.955 -1139.3214 -1139.3214 Loop time of 62.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.299 hours/ns, 16.057 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.897 | 61.897 | 61.897 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24805 | 0.24805 | 0.24805 | 0.0 | 0.40 Other | | 0.02124 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9598689389, Press = -1.33074361165903 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20452.015 -20452.015 -20621.453 -20621.453 327.78921 327.78921 60371.955 60371.955 -1139.3214 -1139.3214 40000 -20444.631 -20444.631 -20620.698 -20620.698 340.61337 340.61337 60379.592 60379.592 -1340.1145 -1340.1145 Loop time of 61.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.144 hours/ns, 16.203 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 | 61.273 | 61.273 | 61.273 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27028 | 0.27028 | 0.27028 | 0.0 | 0.44 Other | | 0.04121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800284 ave 800284 max 800284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800284 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012774750601, Press = -1.13027377697692 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20444.631 -20444.631 -20620.698 -20620.698 340.61337 340.61337 60379.592 60379.592 -1340.1145 -1340.1145 41000 -20453.368 -20453.368 -20623.809 -20623.809 329.72826 329.72826 60382.166 60382.166 -1582.2331 -1582.2331 Loop time of 58.654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.293 hours/ns, 17.049 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 | 58.105 | 58.105 | 58.105 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41441 | 0.41441 | 0.41441 | 0.0 | 0.71 Other | | 0.0612 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800346 ave 800346 max 800346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800346 Ave neighs/atom = 200.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039566052942, Press = -0.733452394297037 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20453.368 -20453.368 -20623.809 -20623.809 329.72826 329.72826 60382.166 60382.166 -1582.2331 -1582.2331 42000 -20447.348 -20447.348 -20620.947 -20620.947 335.83879 335.83879 60407.576 60407.576 -3274.9551 -3274.9551 Loop time of 58.0128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.115 hours/ns, 17.238 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.472 | 57.472 | 57.472 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073866 | 0.073866 | 0.073866 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44581 | 0.44581 | 0.44581 | 0.0 | 0.77 Other | | 0.02131 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800302 ave 800302 max 800302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800302 Ave neighs/atom = 200.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079753327149, Press = -0.46743728979115 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20447.348 -20447.348 -20620.947 -20620.947 335.83879 335.83879 60407.576 60407.576 -3274.9551 -3274.9551 43000 -20450.145 -20450.145 -20622.096 -20622.096 332.65167 332.65167 60402.603 60402.603 -2861.6882 -2861.6882 Loop time of 56.1967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.610 hours/ns, 17.795 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 | 55.658 | 55.658 | 55.658 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093532 | 0.093532 | 0.093532 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38356 | 0.38356 | 0.38356 | 0.0 | 0.68 Other | | 0.0613 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 60356.9643254447 LAMMPS calculation completed nit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal Po6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20493.844 -20493.844 -20647.053 -20647.053 296.39317 296.39317 60372.087 60372.087 -1679.87 -1679.87 44000 -20490.551 -20490.551 -20644.221 -20644.221 297.28455 297.28455 60351.227 60351.227 -276.27092 -276.27092 Loop time of 50.4065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.839 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.979 | 49.979 | 49.979 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093155 | 0.093155 | 0.093155 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 0.54 Other | | 0.06152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.601715492813, Press = -0.164166588547556 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20490.551 -20490.551 -20644.221 -20644.221 297.28455 297.28455 60351.227 60351.227 -276.27092 -276.27092 45000 -20494.066 -20494.066 -20646.097 -20646.097 294.11457 294.11457 60343.282 60343.282 314.86556 314.86556 Loop time of 50.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.337 | 50.337 | 50.337 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 0.48 Other | | 0.06094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.563055288211, Press = -0.676935298839479 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20494.066 -20494.066 -20646.097 -20646.097 294.11457 294.11457 60343.282 60343.282 314.86556 314.86556 46000 -20493.676 -20493.676 -20644.89 -20644.89 292.53377 292.53377 60350.62 60350.62 -339.67412 -339.67412 Loop time of 51.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.528 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.777 | 50.777 | 50.777 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27749 | 0.27749 | 0.27749 | 0.0 | 0.54 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.552794300104, Press = -0.426696931119907 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20493.676 -20493.676 -20644.89 -20644.89 292.53377 292.53377 60350.62 60350.62 -339.67412 -339.67412 47000 -20490.023 -20490.023 -20641.844 -20641.844 293.7082 293.7082 60342.737 60342.737 487.70751 487.70751 Loop time of 44.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.806 | 43.806 | 43.806 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32372 | 0.32372 | 0.32372 | 0.0 | 0.73 Other | | 0.04117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555972070786, Press = -0.376102762348518 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20490.023 -20490.023 -20641.844 -20641.844 293.7082 293.7082 60342.737 60342.737 487.70751 487.70751 48000 -20496.125 -20496.125 -20646.091 -20646.091 290.11946 290.11946 60354.316 60354.316 -503.2909 -503.2909 Loop time of 50.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.091 hours/ns, 19.713 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 | 50.166 | 50.166 | 50.166 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30791 | 0.30791 | 0.30791 | 0.0 | 0.61 Other | | 0.02121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.529390450867, Press = -0.64081170632441 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -20496.125 -20496.125 -20646.091 -20646.091 290.11946 290.11946 60354.316 60354.316 -503.2909 -503.2909 49000 -20491.656 -20491.656 -20644.272 -20644.272 295.24605 295.24605 60339.952 60339.952 516.49795 516.49795 Loop time of 50.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 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 | 49.782 | 49.782 | 49.782 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095627 | 0.095627 | 0.095627 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36586 | 0.36586 | 0.36586 | 0.0 | 0.73 Other | | 0.04139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.543416132577, Press = -0.231287674445788 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -20491.656 -20491.656 -20644.272 -20644.272 295.24605 295.24605 60339.952 60339.952 516.49795 516.49795 50000 -20491.779 -20491.779 -20644.263 -20644.263 294.99209 294.99209 60349.041 60349.041 -129.88232 -129.88232 Loop time of 49.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.873 hours/ns, 20.023 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.502 | 49.502 | 49.502 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073693 | 0.073693 | 0.073693 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32522 | 0.32522 | 0.32522 | 0.0 | 0.65 Other | | 0.0411 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800230 ave 800230 max 800230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800230 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.546180825738, Press = -0.556432672972738 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -20491.779 -20491.779 -20644.263 -20644.263 294.99209 294.99209 60349.041 60349.041 -129.88232 -129.88232 51000 -20491.54 -20491.54 -20645.022 -20645.022 296.92258 296.92258 60353.803 60353.803 -355.74733 -355.74733 Loop time of 55.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.513 hours/ns, 17.906 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.263 | 55.263 | 55.263 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073757 | 0.073757 | 0.073757 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42688 | 0.42688 | 0.42688 | 0.0 | 0.76 Other | | 0.08188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.58068756457, Press = -0.295675478469288 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -20491.54 -20491.54 -20645.022 -20645.022 296.92258 296.92258 60353.803 60353.803 -355.74733 -355.74733 52000 -20493.287 -20493.287 -20646.437 -20646.437 296.28 296.28 60347.855 60347.855 -54.033308 -54.033308 Loop time of 56.164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.601 hours/ns, 17.805 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 | 55.643 | 55.643 | 55.643 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31675 | 0.31675 | 0.31675 | 0.0 | 0.56 Other | | 0.1113 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562130805685, Press = -0.38199947258283 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -20493.287 -20493.287 -20646.437 -20646.437 296.28 296.28 60347.855 60347.855 -54.033308 -54.033308 53000 -20491.87 -20491.87 -20643.613 -20643.613 293.55813 293.55813 60367.428 60367.428 -1226.0784 -1226.0784 Loop time of 57.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.878 hours/ns, 17.495 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 | 56.638 | 56.638 | 56.638 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32664 | 0.32664 | 0.32664 | 0.0 | 0.57 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800174 ave 800174 max 800174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800174 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.585340138821, Press = -0.728199418969472 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -20491.87 -20491.87 -20643.613 -20643.613 293.55813 293.55813 60367.428 60367.428 -1226.0784 -1226.0784 54000 -20492.47 -20492.47 -20644.893 -20644.893 294.87315 294.87315 60338.865 60338.865 534.47577 534.47577 Loop time of 55.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.552 hours/ns, 17.861 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 | 55.451 | 55.451 | 55.451 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29088 | 0.29088 | 0.29088 | 0.0 | 0.52 Other | | 0.06128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571238695353, Press = 0.0429205907696671 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -20492.47 -20492.47 -20644.893 -20644.893 294.87315 294.87315 60338.865 60338.865 534.47577 534.47577 55000 -20498.316 -20498.316 -20647.575 -20647.575 288.75151 288.75151 60340.737 60340.737 346.69895 346.69895 Loop time of 57.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.007 hours/ns, 17.353 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.305 | 57.305 | 57.305 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073047 | 0.073047 | 0.073047 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22681 | 0.22681 | 0.22681 | 0.0 | 0.39 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571521255305, Press = -1.42588839970438 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -20498.316 -20498.316 -20647.575 -20647.575 288.75151 288.75151 60340.737 60340.737 346.69895 346.69895 56000 -20488.938 -20488.938 -20641.714 -20641.714 295.55509 295.55509 60374.834 60374.834 -1847.0938 -1847.0938 Loop time of 54.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.334 | 54.334 | 54.334 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073403 | 0.073403 | 0.073403 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32692 | 0.32692 | 0.32692 | 0.0 | 0.60 Other | | 0.08151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800196 ave 800196 max 800196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800196 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562317119731, Press = 0.250933270876383 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -20488.938 -20488.938 -20641.714 -20641.714 295.55509 295.55509 60374.834 60374.834 -1847.0938 -1847.0938 57000 -20494.757 -20494.757 -20646.607 -20646.607 293.76472 293.76472 60325.354 60325.354 1474.3847 1474.3847 Loop time of 63.756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.179 | 63.179 | 63.179 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38231 | 0.38231 | 0.38231 | 0.0 | 0.60 Other | | 0.06177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800230 ave 800230 max 800230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800230 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571612075198, Press = -0.500422632115938 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -20494.757 -20494.757 -20646.607 -20646.607 293.76472 293.76472 60325.354 60325.354 1474.3847 1474.3847 58000 -20490.091 -20490.091 -20643.316 -20643.316 296.42506 296.42506 60365.819 60365.819 -1191.6437 -1191.6437 Loop time of 63.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.538 hours/ns, 15.839 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.535 | 62.535 | 62.535 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072963 | 0.072963 | 0.072963 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42644 | 0.42644 | 0.42644 | 0.0 | 0.68 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.573798776498, Press = -0.689392154849008 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -20490.091 -20490.091 -20643.316 -20643.316 296.42506 296.42506 60365.819 60365.819 -1191.6437 -1191.6437 59000 -20496.117 -20496.117 -20649.305 -20649.305 296.35251 296.35251 60340.999 60340.999 225.06261 225.06261 Loop time of 58.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.374 hours/ns, 16.965 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.459 | 58.459 | 58.459 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093295 | 0.093295 | 0.093295 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31277 | 0.31277 | 0.31277 | 0.0 | 0.53 Other | | 0.08107 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800188 ave 800188 max 800188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800188 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.55519278021, Press = 0.0239528931099909 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -20496.117 -20496.117 -20649.305 -20649.305 296.35251 296.35251 60340.999 60340.999 225.06261 225.06261 60000 -20494.386 -20494.386 -20644.322 -20644.322 290.06095 290.06095 60348.96 60348.96 34.445193 34.445193 Loop time of 59.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.451 hours/ns, 16.886 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.798 | 58.798 | 58.798 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092605 | 0.092605 | 0.092605 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29043 | 0.29043 | 0.29043 | 0.0 | 0.49 Other | | 0.04095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.575282571455, Press = -0.670508936015445 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -20494.386 -20494.386 -20644.322 -20644.322 290.06095 290.06095 60348.96 60348.96 34.445193 34.445193 61000 -20488.283 -20488.283 -20640.313 -20640.313 294.1124 294.1124 60351.183 60351.183 -246.15668 -246.15668 Loop time of 56.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.135 | 56.135 | 56.135 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 0.62 Other | | 0.02073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.594296381093, Press = 0.147618561318687 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -20488.283 -20488.283 -20640.313 -20640.313 294.1124 294.1124 60351.183 60351.183 -246.15668 -246.15668 62000 -20493.466 -20493.466 -20644.951 -20644.951 293.05715 293.05715 60313.986 60313.986 2265.3527 2265.3527 Loop time of 65.0811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.078 hours/ns, 15.365 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.687 | 64.687 | 64.687 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24042 | 0.24042 | 0.24042 | 0.0 | 0.37 Other | | 0.04064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800220 ave 800220 max 800220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800220 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.631989937678, Press = -0.653816174239806 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -20493.466 -20493.466 -20644.951 -20644.951 293.05715 293.05715 60313.986 60313.986 2265.3527 2265.3527 63000 -20488.742 -20488.742 -20641.652 -20641.652 295.81515 295.81515 60393.33 60393.33 -2957.1295 -2957.1295 Loop time of 63.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.627 hours/ns, 15.758 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.784 | 62.784 | 62.784 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48076 | 0.48076 | 0.48076 | 0.0 | 0.76 Other | | 0.08074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658070556582, Press = -0.5591191913763 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -20488.742 -20488.742 -20641.652 -20641.652 295.81515 295.81515 60393.33 60393.33 -2957.1295 -2957.1295 64000 -20494.141 -20494.141 -20644.233 -20644.233 290.36307 290.36307 60316.822 60316.822 1893.9705 1893.9705 Loop time of 63.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.514 hours/ns, 15.860 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.645 | 62.645 | 62.645 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07263 | 0.07263 | 0.07263 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31237 | 0.31237 | 0.31237 | 0.0 | 0.50 Other | | 0.02078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694927904588, Press = -0.126855411756581 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -20494.141 -20494.141 -20644.233 -20644.233 290.36307 290.36307 60316.822 60316.822 1893.9705 1893.9705 65000 -20490.656 -20490.656 -20644.281 -20644.281 297.19792 297.19792 60359.861 60359.861 -773.84029 -773.84029 Loop time of 60.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.848 hours/ns, 16.488 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 | 60.07 | 60.07 | 60.07 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42861 | 0.42861 | 0.42861 | 0.0 | 0.71 Other | | 0.04104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800232 ave 800232 max 800232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800232 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.707690259823, Press = -0.753111015919874 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -20490.656 -20490.656 -20644.281 -20644.281 297.19792 297.19792 60359.861 60359.861 -773.84029 -773.84029 66000 -20496.057 -20496.057 -20648.532 -20648.532 294.97506 294.97506 60352.289 60352.289 -449.44312 -449.44312 Loop time of 60.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.761 hours/ns, 16.573 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.789 | 59.789 | 59.789 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37297 | 0.37297 | 0.37297 | 0.0 | 0.62 Other | | 0.04087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.695977547035, Press = -0.124463990116633 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -20496.057 -20496.057 -20648.532 -20648.532 294.97506 294.97506 60352.289 60352.289 -449.44312 -449.44312 67000 -20490.353 -20490.353 -20642.711 -20642.711 294.74736 294.74736 60322.605 60322.605 1398.8213 1398.8213 Loop time of 57.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.963 hours/ns, 17.401 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.013 | 57.013 | 57.013 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092409 | 0.092409 | 0.092409 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32023 | 0.32023 | 0.32023 | 0.0 | 0.56 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800176 ave 800176 max 800176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800176 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.688907956229, Press = -0.411329011961189 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -20490.353 -20490.353 -20642.711 -20642.711 294.74736 294.74736 60322.605 60322.605 1398.8213 1398.8213 68000 -20487.995 -20487.995 -20643.08 -20643.08 300.02164 300.02164 60385.732 60385.732 -2433.5103 -2433.5103 Loop time of 52.6501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.625 hours/ns, 18.993 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.235 | 52.235 | 52.235 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26122 | 0.26122 | 0.26122 | 0.0 | 0.50 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800266 ave 800266 max 800266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800266 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.696914389302, Press = -0.622723358599325 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -20487.995 -20487.995 -20643.08 -20643.08 300.02164 300.02164 60385.732 60385.732 -2433.5103 -2433.5103 69000 -20493.715 -20493.715 -20645.711 -20645.711 294.0459 294.0459 60308.31 60308.31 2225.2452 2225.2452 Loop time of 52.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.582 hours/ns, 19.049 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 | 51.887 | 51.887 | 51.887 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37542 | 0.37542 | 0.37542 | 0.0 | 0.72 Other | | 0.08074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739477591636, Press = 0.524856895336684 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -20493.715 -20493.715 -20645.711 -20645.711 294.0459 294.0459 60308.31 60308.31 2225.2452 2225.2452 70000 -20487.978 -20487.978 -20641.468 -20641.468 296.93618 296.93618 60358.245 60358.245 -728.619 -728.619 Loop time of 61.3445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.040 hours/ns, 16.301 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.82 | 60.82 | 60.82 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39223 | 0.39223 | 0.39223 | 0.0 | 0.64 Other | | 0.02065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759108818756, Press = -1.10661303020935 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -20487.978 -20487.978 -20641.468 -20641.468 296.93618 296.93618 60358.245 60358.245 -728.619 -728.619 71000 -20494.36 -20494.36 -20647.727 -20647.727 296.69895 296.69895 60352.524 60352.524 -469.1671 -469.1671 Loop time of 58.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.374 hours/ns, 16.965 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.462 | 58.462 | 58.462 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 0.54 Other | | 0.04089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765102231905, Press = 0.0462790011028006 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -20494.36 -20494.36 -20647.727 -20647.727 296.69895 296.69895 60352.524 60352.524 -469.1671 -469.1671 72000 -20494.587 -20494.587 -20645.94 -20645.94 292.80292 292.80292 60323.778 60323.778 1235.8065 1235.8065 Loop time of 59.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.490 hours/ns, 16.845 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.953 | 58.953 | 58.953 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28052 | 0.28052 | 0.28052 | 0.0 | 0.47 Other | | 0.02049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765793544219, Press = -0.22143297470479 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -20494.587 -20494.587 -20645.94 -20645.94 292.80292 292.80292 60323.778 60323.778 1235.8065 1235.8065 73000 -20490.581 -20490.581 -20643.936 -20643.936 296.67576 296.67576 60356.873 60356.873 -867.67814 -867.67814 Loop time of 57.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.889 hours/ns, 17.482 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.618 | 56.618 | 56.618 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37966 | 0.37966 | 0.37966 | 0.0 | 0.66 Other | | 0.04088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74316283099, Press = -0.435378607297181 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -20490.581 -20490.581 -20643.936 -20643.936 296.67576 296.67576 60356.873 60356.873 -867.67814 -867.67814 74000 -20496.48 -20496.48 -20646.444 -20646.444 290.1164 290.1164 60334.985 60334.985 711.73692 711.73692 Loop time of 58.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.200 hours/ns, 17.147 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.737 | 57.737 | 57.737 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4292 | 0.4292 | 0.4292 | 0.0 | 0.74 Other | | 0.04063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731928617475, Press = 0.182707009020285 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -20496.48 -20496.48 -20646.444 -20646.444 290.1164 290.1164 60334.985 60334.985 711.73692 711.73692 75000 -20493.07 -20493.07 -20644.143 -20644.143 292.26098 292.26098 60347.31 60347.31 58.21796 58.21796 Loop time of 58.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.371 hours/ns, 16.968 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 | 58.442 | 58.442 | 58.442 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3212 | 0.3212 | 0.3212 | 0.0 | 0.55 Other | | 0.06063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753531046967, Press = -1.01778223920274 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -20493.07 -20493.07 -20644.143 -20644.143 292.26098 292.26098 60347.31 60347.31 58.21796 58.21796 76000 -20489.859 -20489.859 -20640.941 -20640.941 292.27868 292.27868 60371.997 60371.997 -1609.6723 -1609.6723 Loop time of 56.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.684 hours/ns, 17.711 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 | 55.839 | 55.839 | 55.839 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 0.88 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77322041561, Press = 0.123721058198577 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -20489.859 -20489.859 -20640.941 -20640.941 292.27868 292.27868 60371.997 60371.997 -1609.6723 -1609.6723 77000 -20495.417 -20495.417 -20644.827 -20644.827 289.04398 289.04398 60321.201 60321.201 1738.0107 1738.0107 Loop time of 50.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.434 | 50.434 | 50.434 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091558 | 0.091558 | 0.091558 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.59 Other | | 0.0298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800178 ave 800178 max 800178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800178 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776605074229, Press = -0.256213137913858 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -20495.417 -20495.417 -20644.827 -20644.827 289.04398 289.04398 60321.201 60321.201 1738.0107 1738.0107 78000 -20485.334 -20485.334 -20639.775 -20639.775 298.77556 298.77556 60372.997 60372.997 -1699.9322 -1699.9322 Loop time of 54.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.233 hours/ns, 18.235 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 | 54.265 | 54.265 | 54.265 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40077 | 0.40077 | 0.40077 | 0.0 | 0.73 Other | | 0.04084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802415712078, Press = -0.369831735484189 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -20485.334 -20485.334 -20639.775 -20639.775 298.77556 298.77556 60372.997 60372.997 -1699.9322 -1699.9322 79000 -20493.088 -20493.088 -20645.306 -20645.306 294.47687 294.47687 60316.001 60316.001 1873.1528 1873.1528 Loop time of 53.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.815 hours/ns, 18.750 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.882 | 52.882 | 52.882 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091742 | 0.091742 | 0.091742 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34031 | 0.34031 | 0.34031 | 0.0 | 0.64 Other | | 0.02076 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816052826258, Press = 0.0777699546663667 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -20493.088 -20493.088 -20645.306 -20645.306 294.47687 294.47687 60316.001 60316.001 1873.1528 1873.1528 80000 -20498.001 -20498.001 -20645.57 -20645.57 285.48151 285.48151 60352.762 60352.762 -607.89339 -607.89339 Loop time of 52.3003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.528 hours/ns, 19.120 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 | 51.846 | 51.846 | 51.846 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 0.54 Other | | 0.06075 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815140492599, Press = -0.538618053754574 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -20498.001 -20498.001 -20645.57 -20645.57 285.48151 285.48151 60352.762 60352.762 -607.89339 -607.89339 81000 -20491.543 -20491.543 -20642.15 -20642.15 291.35917 291.35917 60340.13 60340.13 356.23746 356.23746 Loop time of 51.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.412 hours/ns, 19.275 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 | 51.478 | 51.478 | 51.478 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081914 | 0.081914 | 0.081914 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26081 | 0.26081 | 0.26081 | 0.0 | 0.50 Other | | 0.06076 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800148 ave 800148 max 800148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800148 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804734549633, Press = -0.272351868846605 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -20491.543 -20491.543 -20642.15 -20642.15 291.35917 291.35917 60340.13 60340.13 356.23746 356.23746 82000 -20493.725 -20493.725 -20642.498 -20642.498 287.81092 287.81092 60344.168 60344.168 39.32015 39.32015 Loop time of 59.0278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.397 hours/ns, 16.941 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 | 58.554 | 58.554 | 58.554 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30059 | 0.30059 | 0.30059 | 0.0 | 0.51 Other | | 0.06067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78482069287, Press = -0.304102251374103 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -20493.725 -20493.725 -20642.498 -20642.498 287.81092 287.81092 60344.168 60344.168 39.32015 39.32015 83000 -20490.681 -20490.681 -20643.015 -20643.015 294.70056 294.70056 60354.228 60354.228 -597.29563 -597.29563 Loop time of 61.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.773 | 60.773 | 60.773 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30102 | 0.30102 | 0.30102 | 0.0 | 0.49 Other | | 0.06079 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790912093464, Press = -0.214360821123385 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -20490.681 -20490.681 -20643.015 -20643.015 294.70056 294.70056 60354.228 60354.228 -597.29563 -597.29563 84000 -20488.946 -20488.946 -20641.297 -20641.297 294.73328 294.73328 60315.778 60315.778 1965.9081 1965.9081 Loop time of 60.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.942 hours/ns, 16.396 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.532 | 60.532 | 60.532 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34623 | 0.34623 | 0.34623 | 0.0 | 0.57 Other | | 0.02062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790080854976, Press = -0.163513150594357 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -20488.946 -20488.946 -20641.297 -20641.297 294.73328 294.73328 60315.778 60315.778 1965.9081 1965.9081 85000 -20493.944 -20493.944 -20644.111 -20644.111 290.50772 290.50772 60373.373 60373.373 -1982.9554 -1982.9554 Loop time of 59.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.27 | 59.27 | 59.27 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3027 | 0.3027 | 0.3027 | 0.0 | 0.51 Other | | 0.02081 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796887003235, Press = -0.625403360026566 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -20493.944 -20493.944 -20644.111 -20644.111 290.50772 290.50772 60373.373 60373.373 -1982.9554 -1982.9554 86000 -20490.204 -20490.204 -20641.731 -20641.731 293.13896 293.13896 60336.065 60336.065 566.07606 566.07606 Loop time of 54.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.235 hours/ns, 18.233 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 | 54.441 | 54.441 | 54.441 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072314 | 0.072314 | 0.072314 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31267 | 0.31267 | 0.31267 | 0.0 | 0.57 Other | | 0.02061 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776517266581, Press = 0.254313552696248 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -20490.204 -20490.204 -20641.731 -20641.731 293.13896 293.13896 60336.065 60336.065 566.07606 566.07606 87000 -20493.563 -20493.563 -20645.038 -20645.038 293.03921 293.03921 60330.5 60330.5 1041.8823 1041.8823 Loop time of 55.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.403 hours/ns, 18.034 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.035 | 55.035 | 55.035 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32261 | 0.32261 | 0.32261 | 0.0 | 0.58 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77891607655, Press = -0.862746841890987 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -20493.563 -20493.563 -20645.038 -20645.038 293.03921 293.03921 60330.5 60330.5 1041.8823 1041.8823 88000 -20492.027 -20492.027 -20644.418 -20644.418 294.81033 294.81033 60403.036 60403.036 -3713.9469 -3713.9469 Loop time of 53.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.652 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.158 | 53.158 | 53.158 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32172 | 0.32172 | 0.32172 | 0.0 | 0.60 Other | | 0.0208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785299518092, Press = 0.0939032478611947 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -20492.027 -20492.027 -20644.418 -20644.418 294.81033 294.81033 60403.036 60403.036 -3713.9469 -3713.9469 89000 -20493.434 -20493.434 -20645.162 -20645.162 293.52727 293.52727 60323.008 60323.008 1626.0235 1626.0235 Loop time of 54.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 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 | 54.409 | 54.409 | 54.409 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.68 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800180 ave 800180 max 800180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800180 Ave neighs/atom = 200.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803995671681, Press = -0.216402778879163 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -20493.434 -20493.434 -20645.162 -20645.162 293.52727 293.52727 60323.008 60323.008 1626.0235 1626.0235 90000 -20494.131 -20494.131 -20643.719 -20643.719 289.38812 289.38812 60371.258 60371.258 -1716.3692 -1716.3692 Loop time of 50.5153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.032 hours/ns, 19.796 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.021 | 50.021 | 50.021 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36183 | 0.36183 | 0.36183 | 0.0 | 0.72 Other | | 0.02059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822984857708, Press = -0.378103856722174 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -20494.131 -20494.131 -20643.719 -20643.719 289.38812 289.38812 60371.258 60371.258 -1716.3692 -1716.3692 91000 -20491.46 -20491.46 -20643.437 -20643.437 294.01013 294.01013 60334.633 60334.633 766.14666 766.14666 Loop time of 50.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 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 | 50.526 | 50.526 | 50.526 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 0.59 Other | | 0.02063 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800198 ave 800198 max 800198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800198 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826075177288, Press = 0.0230048010664389 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -20491.46 -20491.46 -20643.437 -20643.437 294.01013 294.01013 60334.633 60334.633 766.14666 766.14666 92000 -20494.454 -20494.454 -20644.565 -20644.565 290.40003 290.40003 60357.575 60357.575 -820.8156 -820.8156 Loop time of 49.779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.089 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 | 49.225 | 49.225 | 49.225 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.73 Other | | 0.04068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830178872462, Press = -0.476084991695037 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -20494.454 -20494.454 -20644.565 -20644.565 290.40003 290.40003 60357.575 60357.575 -820.8156 -820.8156 93000 -20488.515 -20488.515 -20643.706 -20643.706 300.22728 300.22728 60347.901 60347.901 161.02923 161.02923 Loop time of 46.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.323 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.522 | 46.522 | 46.522 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072266 | 0.072266 | 0.072266 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.61 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832931005513, Press = 0.453246013736934 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -20488.515 -20488.515 -20643.706 -20643.706 300.22728 300.22728 60347.901 60347.901 161.02923 161.02923 94000 -20491.096 -20491.096 -20639.45 -20639.45 287.00055 287.00055 60311.539 60311.539 2267.6717 2267.6717 Loop time of 47.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.527 | 47.527 | 47.527 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072674 | 0.072674 | 0.072674 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33312 | 0.33312 | 0.33312 | 0.0 | 0.69 Other | | 0.04088 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823821954701, Press = -0.472677763417863 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -20491.096 -20491.096 -20639.45 -20639.45 287.00055 287.00055 60311.539 60311.539 2267.6717 2267.6717 95000 -20498.144 -20498.144 -20645.459 -20645.459 284.99161 284.99161 60375.298 60375.298 -1983.4862 -1983.4862 Loop time of 49.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.376 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.686 | 48.686 | 48.686 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 0.53 Other | | 0.06048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815464059591, Press = -0.172534957867531 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -20498.144 -20498.144 -20645.459 -20645.459 284.99161 284.99161 60375.298 60375.298 -1983.4862 -1983.4862 96000 -20491.072 -20491.072 -20641.557 -20641.557 291.12488 291.12488 60328.96 60328.96 1370.3781 1370.3781 Loop time of 41.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.124 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091758 | 0.091758 | 0.091758 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.62 Other | | 0.04088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800152 ave 800152 max 800152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800152 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805141188473, Press = -0.0351635038840603 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -20491.072 -20491.072 -20641.557 -20641.557 291.12488 291.12488 60328.96 60328.96 1370.3781 1370.3781 97000 -20493.392 -20493.392 -20645.536 -20645.536 294.33341 294.33341 60354.558 60354.558 -364.85374 -364.85374 Loop time of 45.0237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.507 hours/ns, 22.211 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 | 44.69 | 44.69 | 44.69 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.40 Other | | 0.04074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797365310639, Press = -0.347603476115597 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -20493.392 -20493.392 -20645.536 -20645.536 294.33341 294.33341 60354.558 60354.558 -364.85374 -364.85374 98000 -20487.954 -20487.954 -20639.337 -20639.337 292.86086 292.86086 60356.475 60356.475 -435.19356 -435.19356 Loop time of 44.4117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.337 hours/ns, 22.517 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 | 43.993 | 43.993 | 43.993 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22139 | 0.22139 | 0.22139 | 0.0 | 0.50 Other | | 0.04485 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813698523027, Press = -0.119807484749701 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -20487.954 -20487.954 -20639.337 -20639.337 292.86086 292.86086 60356.475 60356.475 -435.19356 -435.19356 99000 -20492.111 -20492.111 -20645.771 -20645.771 297.26566 297.26566 60344.4 60344.4 148.85488 148.85488 Loop time of 46.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.860 hours/ns, 21.600 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 | 45.893 | 45.893 | 45.893 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091771 | 0.091771 | 0.091771 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29128 | 0.29128 | 0.29128 | 0.0 | 0.63 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82663463218, Press = -0.344710049036812 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -20492.111 -20492.111 -20645.771 -20645.771 297.26566 297.26566 60344.4 60344.4 148.85488 148.85488 100000 -20489.714 -20489.714 -20643.935 -20643.935 298.35045 298.35045 60375.472 60375.472 -1582.6311 -1582.6311 Loop time of 43.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.240 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.615 | 42.615 | 42.615 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091528 | 0.091528 | 0.091528 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26158 | 0.26158 | 0.26158 | 0.0 | 0.61 Other | | 0.06069 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855420059359, Press = -0.143229424589461 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -20489.714 -20489.714 -20643.935 -20643.935 298.35045 298.35045 60375.472 60375.472 -1582.6311 -1582.6311 101000 -20489.416 -20489.416 -20642.41 -20642.41 295.97759 295.97759 60299.228 60299.228 3209.2314 3209.2314 Loop time of 43.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.261 | 43.261 | 43.261 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071844 | 0.071844 | 0.071844 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.64 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800156 ave 800156 max 800156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800156 Ave neighs/atom = 200.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858571401863, Press = -0.111317098203031 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -20489.416 -20489.416 -20642.41 -20642.41 295.97759 295.97759 60299.228 60299.228 3209.2314 3209.2314 102000 -20492.132 -20492.132 -20644.209 -20644.209 294.20423 294.20423 60386.938 60386.938 -2649.7401 -2649.7401 Loop time of 44.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.497 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.118 | 44.118 | 44.118 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091468 | 0.091468 | 0.091468 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 0.41 Other | | 0.06067 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862589130595, Press = -0.584440023283206 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -20492.132 -20492.132 -20644.209 -20644.209 294.20423 294.20423 60386.938 60386.938 -2649.7401 -2649.7401 103000 -20492.277 -20492.277 -20644.623 -20644.623 294.7241 294.7241 60334.156 60334.156 740.05373 740.05373 Loop time of 45.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.743 | 44.743 | 44.743 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051472 | 0.051472 | 0.051472 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.50 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851738771928, Press = 0.0823536702576211 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -20492.277 -20492.277 -20644.623 -20644.623 294.7241 294.7241 60334.156 60334.156 740.05373 740.05373 104000 -20492.924 -20492.924 -20643.911 -20643.911 292.09507 292.09507 60333.714 60333.714 697.71653 697.71653 Loop time of 42.5416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 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 | 42.228 | 42.228 | 42.228 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07187 | 0.07187 | 0.07187 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.47 Other | | 0.04047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868860128584, Press = -0.451277109595283 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -20492.924 -20492.924 -20643.911 -20643.911 292.09507 292.09507 60333.714 60333.714 697.71653 697.71653 105000 -20488.312 -20488.312 -20643.02 -20643.02 299.29351 299.29351 60393.185 60393.185 -2799.9581 -2799.9581 Loop time of 43.6391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.122 hours/ns, 22.915 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.245 | 43.245 | 43.245 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071738 | 0.071738 | 0.071738 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.62 Other | | 0.05057 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868861374867, Press = -0.120800507908335 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -20488.312 -20488.312 -20643.02 -20643.02 299.29351 299.29351 60393.185 60393.185 -2799.9581 -2799.9581 106000 -20492.943 -20492.943 -20644.205 -20644.205 292.62499 292.62499 60285.508 60285.508 4092.762 4092.762 Loop time of 44.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.195 | 44.195 | 44.195 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071754 | 0.071754 | 0.071754 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22145 | 0.22145 | 0.22145 | 0.0 | 0.50 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875004460683, Press = 0.165403703818428 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -20492.943 -20492.943 -20644.205 -20644.205 292.62499 292.62499 60285.508 60285.508 4092.762 4092.762 107000 -20490.98 -20490.98 -20641.845 -20641.845 291.85884 291.85884 60364.648 60364.648 -998.6536 -998.6536 Loop time of 47.6048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.224 hours/ns, 21.006 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.211 | 47.211 | 47.211 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091655 | 0.091655 | 0.091655 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26114 | 0.26114 | 0.26114 | 0.0 | 0.55 Other | | 0.04056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876397092837, Press = -0.694325851298803 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -20490.98 -20490.98 -20641.845 -20641.845 291.85884 291.85884 60364.648 60364.648 -998.6536 -998.6536 108000 -20493.786 -20493.786 -20643.494 -20643.494 289.62061 289.62061 60359.049 60359.049 -774.00397 -774.00397 Loop time of 51.0904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.192 hours/ns, 19.573 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.663 | 50.663 | 50.663 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071812 | 0.071812 | 0.071812 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29631 | 0.29631 | 0.29631 | 0.0 | 0.58 Other | | 0.05921 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86931507714, Press = -0.00813626483223793 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -20493.786 -20493.786 -20643.494 -20643.494 289.62061 289.62061 60359.049 60359.049 -774.00397 -774.00397 109000 -20487.021 -20487.021 -20642.005 -20642.005 299.82588 299.82588 60329.303 60329.303 1087.2852 1087.2852 Loop time of 59.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.652 hours/ns, 16.681 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 | 59.533 | 59.533 | 59.533 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091804 | 0.091804 | 0.091804 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26187 | 0.26187 | 0.26187 | 0.0 | 0.44 Other | | 0.06072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886152067729, Press = -0.259902130785526 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -20487.021 -20487.021 -20642.005 -20642.005 299.82588 299.82588 60329.303 60329.303 1087.2852 1087.2852 110000 -20495.761 -20495.761 -20644.327 -20644.327 287.41038 287.41038 60372.101 60372.101 -1938.2641 -1938.2641 Loop time of 61.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.844 | 60.844 | 60.844 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20476 | 0.20476 | 0.20476 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48646 | 0.48646 | 0.48646 | 0.0 | 0.79 Other | | 0.06067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891493975174, Press = -0.26317834918189 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -20495.761 -20495.761 -20644.327 -20644.327 287.41038 287.41038 60372.101 60372.101 -1938.2641 -1938.2641 111000 -20490.63 -20490.63 -20644.132 -20644.132 296.95954 296.95954 60300.832 60300.832 3043.2141 3043.2141 Loop time of 61.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.980 hours/ns, 16.359 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.632 | 60.632 | 60.632 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30372 | 0.30372 | 0.30372 | 0.0 | 0.50 Other | | 0.04056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892603155816, Press = 0.302104240413607 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -20490.63 -20490.63 -20644.132 -20644.132 296.95954 296.95954 60300.832 60300.832 3043.2141 3043.2141 112000 -20491.552 -20491.552 -20642.42 -20642.42 291.86288 291.86288 60356.844 60356.844 -525.8277 -525.8277 Loop time of 61.782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.162 hours/ns, 16.186 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.136 | 61.136 | 61.136 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47488 | 0.47488 | 0.47488 | 0.0 | 0.77 Other | | 0.04033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800256 ave 800256 max 800256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800256 Ave neighs/atom = 200.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881231319061, Press = -0.649142174901725 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -20491.552 -20491.552 -20642.42 -20642.42 291.86288 291.86288 60356.844 60356.844 -525.8277 -525.8277 113000 -20495.152 -20495.152 -20645.36 -20645.36 290.58784 290.58784 60361.589 60361.589 -1132.1556 -1132.1556 Loop time of 60.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.34 | 60.34 | 60.34 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36139 | 0.36139 | 0.36139 | 0.0 | 0.59 Other | | 0.02068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800172 ave 800172 max 800172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800172 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889276550331, Press = 0.0437425184367871 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -20495.152 -20495.152 -20645.36 -20645.36 290.58784 290.58784 60361.589 60361.589 -1132.1556 -1132.1556 114000 -20490.616 -20490.616 -20641.625 -20641.625 292.13655 292.13655 60319.845 60319.845 1687.2011 1687.2011 Loop time of 61.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.984 hours/ns, 16.356 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.671 | 60.671 | 60.671 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0912 | 0.0912 | 0.0912 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.59 Other | | 0.02056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880974965149, Press = -0.251559123664544 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -20490.616 -20490.616 -20641.625 -20641.625 292.13655 292.13655 60319.845 60319.845 1687.2011 1687.2011 115000 -20495.516 -20495.516 -20646.794 -20646.794 292.65681 292.65681 60385.532 60385.532 -2511.4865 -2511.4865 Loop time of 58.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.178 | 58.178 | 58.178 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.63 Other | | 0.04027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866572845917, Press = -0.222640018375439 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -20495.516 -20495.516 -20646.794 -20646.794 292.65681 292.65681 60385.532 60385.532 -2511.4865 -2511.4865 116000 -20493.517 -20493.517 -20646.121 -20646.121 295.22364 295.22364 60308.833 60308.833 2416.1236 2416.1236 Loop time of 55.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 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 | 55.264 | 55.264 | 55.264 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3609 | 0.3609 | 0.3609 | 0.0 | 0.65 Other | | 0.06045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800134 ave 800134 max 800134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800134 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862342902353, Press = 0.120014423095383 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -20493.517 -20493.517 -20646.121 -20646.121 295.22364 295.22364 60308.833 60308.833 2416.1236 2416.1236 117000 -20484.352 -20484.352 -20639.656 -20639.656 300.44521 300.44521 60354.357 60354.357 -409.21188 -409.21188 Loop time of 57.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.913 | 56.913 | 56.913 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091494 | 0.091494 | 0.091494 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46191 | 0.46191 | 0.46191 | 0.0 | 0.80 Other | | 0.04053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800220 ave 800220 max 800220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800220 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869286221494, Press = -0.715965418418337 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -20484.352 -20484.352 -20639.656 -20639.656 300.44521 300.44521 60354.357 60354.357 -409.21188 -409.21188 118000 -20492.951 -20492.951 -20643.638 -20643.638 291.51418 291.51418 60369.995 60369.995 -1521.6077 -1521.6077 Loop time of 56.359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.743 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 | 55.856 | 55.856 | 55.856 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 0.50 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881093549268, Press = 0.112960252341405 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -20492.951 -20492.951 -20643.638 -20643.638 291.51418 291.51418 60369.995 60369.995 -1521.6077 -1521.6077 119000 -20485.758 -20485.758 -20641.79 -20641.79 301.85552 301.85552 60328.465 60328.465 1426.3375 1426.3375 Loop time of 63.7614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.683 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.192 | 63.192 | 63.192 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087991 | 0.087991 | 0.087991 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46105 | 0.46105 | 0.46105 | 0.0 | 0.72 Other | | 0.02031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898762543819, Press = -0.169326724456184 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -20485.758 -20485.758 -20641.79 -20641.79 301.85552 301.85552 60328.465 60328.465 1426.3375 1426.3375 120000 -20491.685 -20491.685 -20643.269 -20643.269 293.25028 293.25028 60376.95 60376.95 -1989.195 -1989.195 Loop time of 66.074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.354 hours/ns, 15.135 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.541 | 65.541 | 65.541 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071224 | 0.071224 | 0.071224 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 0.61 Other | | 0.06068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905177245148, Press = -0.144353799805543 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -20491.685 -20491.685 -20643.269 -20643.269 293.25028 293.25028 60376.95 60376.95 -1989.195 -1989.195 121000 -20499.653 -20499.653 -20649.577 -20649.577 290.03788 290.03788 60314.258 60314.258 1931.5331 1931.5331 Loop time of 65.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.279 hours/ns, 15.197 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.28 | 65.28 | 65.28 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 0.56 Other | | 0.02057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905186394565, Press = 0.0354828523603836 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -20499.653 -20499.653 -20649.577 -20649.577 290.03788 290.03788 60314.258 60314.258 1931.5331 1931.5331 122000 -20489.586 -20489.586 -20642.109 -20642.109 295.06567 295.06567 60369.15 60369.15 -1513.9911 -1513.9911 Loop time of 65.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.317 hours/ns, 15.165 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.47 | 65.47 | 65.47 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.49 Other | | 0.04073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896929864561, Press = -0.385070978181288 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -20489.586 -20489.586 -20642.109 -20642.109 295.06567 295.06567 60369.15 60369.15 -1513.9911 -1513.9911 123000 -20495.137 -20495.137 -20648.093 -20648.093 295.90419 295.90419 60347.702 60347.702 -38.32482 -38.32482 Loop time of 65.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.614 | 64.614 | 64.614 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36128 | 0.36128 | 0.36128 | 0.0 | 0.55 Other | | 0.08069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898569381399, Press = 0.00617904030533615 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -20495.137 -20495.137 -20648.093 -20648.093 295.90419 295.90419 60347.702 60347.702 -38.32482 -38.32482 124000 -20490.704 -20490.704 -20641.024 -20641.024 290.80377 290.80377 60342.707 60342.707 222.22706 222.22706 Loop time of 64.3595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.878 hours/ns, 15.538 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.686 | 63.686 | 63.686 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52133 | 0.52133 | 0.52133 | 0.0 | 0.81 Other | | 0.04091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892290928477, Press = -0.185232089371526 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -20490.704 -20490.704 -20641.024 -20641.024 290.80377 290.80377 60342.707 60342.707 222.22706 222.22706 125000 -20494.529 -20494.529 -20645.259 -20645.259 291.59822 291.59822 60352.759 60352.759 -380.19088 -380.19088 Loop time of 63.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.508 | 63.508 | 63.508 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33966 | 0.33966 | 0.33966 | 0.0 | 0.53 Other | | 0.04039 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800278 ave 800278 max 800278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800278 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904917542518, Press = -0.164807981279871 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -20494.529 -20494.529 -20645.259 -20645.259 291.59822 291.59822 60352.759 60352.759 -380.19088 -380.19088 126000 -20488.303 -20488.303 -20642.868 -20642.868 299.01663 299.01663 60355.452 60355.452 -498.41355 -498.41355 Loop time of 66.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.559 hours/ns, 14.967 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.239 | 66.239 | 66.239 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091304 | 0.091304 | 0.091304 | 0.0 | 0.14 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.42151 | 0.42151 | 0.42151 | 0.0 | 0.63 Other | | 0.06072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903253556972, Press = -0.139880764335085 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -20488.303 -20488.303 -20642.868 -20642.868 299.01663 299.01663 60355.452 60355.452 -498.41355 -498.41355 127000 -20494.798 -20494.798 -20644.758 -20644.758 290.10842 290.10842 60322.419 60322.419 1556.0734 1556.0734 Loop time of 64.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.954 hours/ns, 15.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.03 | 64.03 | 64.03 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17545 | 0.17545 | 0.17545 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37026 | 0.37026 | 0.37026 | 0.0 | 0.57 Other | | 0.06062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911017931263, Press = -0.115798079723146 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -20494.798 -20494.798 -20644.758 -20644.758 290.10842 290.10842 60322.419 60322.419 1556.0734 1556.0734 128000 -20489.212 -20489.212 -20641.273 -20641.273 294.17282 294.17282 60377.253 60377.253 -2007.63 -2007.63 Loop time of 62.7035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.163 | 62.163 | 62.163 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090753 | 0.090753 | 0.090753 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42963 | 0.42963 | 0.42963 | 0.0 | 0.69 Other | | 0.02029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918965386109, Press = -0.268417992319955 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -20489.212 -20489.212 -20641.273 -20641.273 294.17282 294.17282 60377.253 60377.253 -2007.63 -2007.63 129000 -20494.318 -20494.318 -20644.849 -20644.849 291.21308 291.21308 60311.031 60311.031 2207.3849 2207.3849 Loop time of 60.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.870 hours/ns, 16.466 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.199 | 60.199 | 60.199 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3211 | 0.3211 | 0.3211 | 0.0 | 0.53 Other | | 0.0604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929550323273, Press = 0.205634516713918 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -20494.318 -20494.318 -20644.849 -20644.849 291.21308 291.21308 60311.031 60311.031 2207.3849 2207.3849 130000 -20486.498 -20486.498 -20641.69 -20641.69 300.23112 300.23112 60352.111 60352.111 -313.29904 -313.29904 Loop time of 59.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.683 | 58.683 | 58.683 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 0.59 Other | | 0.06071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941839277421, Press = -0.482309595583081 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -20486.498 -20486.498 -20641.69 -20641.69 300.23112 300.23112 60352.111 60352.111 -313.29904 -313.29904 131000 -20493.246 -20493.246 -20643.127 -20643.127 289.95641 289.95641 60351.262 60351.262 -425.71214 -425.71214 Loop time of 60.076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.515 | 59.515 | 59.515 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070139 | 0.070139 | 0.070139 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43034 | 0.43034 | 0.43034 | 0.0 | 0.72 Other | | 0.06054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 60346.5042307731 LAMMPS calculation completed