LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23579.9110015415 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_427873955970_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5875 -8494.5875 -8559.9992 -8559.9992 253.15 253.15 23579.911 23579.911 2963.01 2963.01 1000 -8430.604 -8430.604 -8495.6305 -8495.6305 251.65951 251.65951 23791.563 23791.563 -2529.3618 -2529.3618 Loop time of 237.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 66.021 hours/ns, 4.207 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.27 | 237.27 | 237.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066065 | 0.066065 | 0.066065 | 0.0 | 0.03 Output | 0.0004307 | 0.0004307 | 0.0004307 | 0.0 | 0.00 Modify | 0.29363 | 0.29363 | 0.29363 | 0.0 | 0.12 Other | | 0.0476 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8430.604 -8430.604 -8495.6305 -8495.6305 251.65951 251.65951 23791.563 23791.563 -2529.3618 -2529.3618 2000 -8428.1247 -8428.1247 -8492.8544 -8492.8544 250.51088 250.51088 23746.265 23746.265 821.21986 821.21986 Loop time of 215.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.401 ns/day, 59.818 hours/ns, 4.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.98 | 214.98 | 214.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058995 | 0.058995 | 0.058995 | 0.0 | 0.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.26116 | 0.26116 | 0.26116 | 0.0 | 0.12 Other | | 0.0426 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238820.0 ave 238820 max 238820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238820 Ave neighs/atom = 119.41000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.1247 -8428.1247 -8492.8544 -8492.8544 250.51088 250.51088 23746.265 23746.265 821.21986 821.21986 3000 -8430.8402 -8430.8402 -8494.7512 -8494.7512 247.34218 247.34218 23758.304 23758.304 -129.3178 -129.3178 Loop time of 198.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.247 hours/ns, 5.028 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.55 | 198.55 | 198.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 0.03 Output | 0.00039454 | 0.00039454 | 0.00039454 | 0.0 | 0.00 Modify | 0.24301 | 0.24301 | 0.24301 | 0.0 | 0.12 Other | | 0.04008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_total_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8420.559 -8420.559 -8489.7778 -8489.7778 267.88394 267.88394 23771.976 23771.976 -116.12047 -116.12047 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 Loop time of 247.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.642 hours/ns, 4.047 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.7 | 246.7 | 246.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066664 | 0.066664 | 0.066664 | 0.0 | 0.03 Output | 0.00021066 | 0.00021066 | 0.00021066 | 0.0 | 0.00 Modify | 0.29873 | 0.29873 | 0.29873 | 0.0 | 0.12 Other | | 0.04851 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304.0 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 119.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 Loop time of 219.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.394 ns/day, 60.859 hours/ns, 4.564 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.72 | 218.72 | 218.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059494 | 0.059494 | 0.059494 | 0.0 | 0.03 Output | 8.727e-05 | 8.727e-05 | 8.727e-05 | 0.0 | 0.00 Modify | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.12 Other | | 0.04697 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239996.0 ave 239996 max 239996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239996 Ave neighs/atom = 119.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.883797634221, Press = 733.82835056314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 Loop time of 227.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.243 hours/ns, 4.392 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.27 | 227.27 | 227.27 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 0.03 Output | 0.00015924 | 0.00015924 | 0.00015924 | 0.0 | 0.00 Modify | 0.29539 | 0.29539 | 0.29539 | 0.0 | 0.13 Other | | 0.04811 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239086.0 ave 239086 max 239086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239086 Ave neighs/atom = 119.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048134215205, Press = 12.9752511924172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 Loop time of 239.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.548 hours/ns, 4.174 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.15 | 239.15 | 239.15 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067057 | 0.067057 | 0.067057 | 0.0 | 0.03 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.30678 | 0.30678 | 0.30678 | 0.0 | 0.13 Other | | 0.05036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838459586678, Press = 12.590678399543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 Loop time of 220.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.145 hours/ns, 4.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.74 | 219.74 | 219.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059168 | 0.059168 | 0.059168 | 0.0 | 0.03 Output | 0.00011118 | 0.00011118 | 0.00011118 | 0.0 | 0.00 Modify | 0.27898 | 0.27898 | 0.27898 | 0.0 | 0.13 Other | | 0.04363 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.328515778034, Press = 28.5479173846509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 Loop time of 224.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.385 ns/day, 62.308 hours/ns, 4.458 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.92 | 223.92 | 223.92 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06104 | 0.06104 | 0.06104 | 0.0 | 0.03 Output | 0.00035611 | 0.00035611 | 0.00035611 | 0.0 | 0.00 Modify | 0.28731 | 0.28731 | 0.28731 | 0.0 | 0.13 Other | | 0.04491 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.611584338854, Press = 11.0470869400017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20559 -395.20559 Loop time of 157.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.638 hours/ns, 6.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.82 | 156.82 | 156.82 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043083 | 0.043083 | 0.043083 | 0.0 | 0.03 Output | 0.00010074 | 0.00010074 | 0.00010074 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.13 Other | | 0.03272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238698.0 ave 238698 max 238698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238698 Ave neighs/atom = 119.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990464245307, Press = -10.2083645250697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20559 -395.20559 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9108 1462.9108 Loop time of 173.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.296 hours/ns, 5.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.56 | 173.56 | 173.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047152 | 0.047152 | 0.047152 | 0.0 | 0.03 Output | 0.00012413 | 0.00012413 | 0.00012413 | 0.0 | 0.00 Modify | 0.22177 | 0.22177 | 0.22177 | 0.0 | 0.13 Other | | 0.03431 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239378.0 ave 239378 max 239378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239378 Ave neighs/atom = 119.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078137456844, Press = 9.80196085431809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9108 1462.9108 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30706 -576.30706 Loop time of 216.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.399 ns/day, 60.116 hours/ns, 4.621 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.04 | 216.04 | 216.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 0.03 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 0.13 Other | | 0.04244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239900.0 ave 239900 max 239900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239900 Ave neighs/atom = 119.95000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862216388664, Press = 10.8928042202713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30706 -576.30706 13000 -8421.9554 -8421.9554 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.882 -1087.882 Loop time of 267.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.229 hours/ns, 3.742 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.78 | 266.78 | 266.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 0.03 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.33023 | 0.33023 | 0.33023 | 0.0 | 0.12 Other | | 0.04934 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239166.0 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 119.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.76062817902, Press = 1.62670677678674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8421.9554 -8421.9554 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.882 -1087.882 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32731 270.32731 23739.935 23739.935 2252.6381 2252.6381 Loop time of 271.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.475 hours/ns, 3.680 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.26 | 271.26 | 271.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070975 | 0.070975 | 0.070975 | 0.0 | 0.03 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 0.12 Other | | 0.04845 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239096.0 ave 239096 max 239096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239096 Ave neighs/atom = 119.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.510960315425, Press = 3.06567579673108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32731 270.32731 23739.935 23739.935 2252.6381 2252.6381 15000 -8421.2637 -8421.2637 -8491.2735 -8491.2735 270.94494 270.94494 23750.676 23750.676 1266.536 1266.536 Loop time of 268.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.476 hours/ns, 3.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.66 | 267.66 | 267.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07125 | 0.07125 | 0.07125 | 0.0 | 0.03 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.33064 | 0.33064 | 0.33064 | 0.0 | 0.12 Other | | 0.04785 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240092.0 ave 240092 max 240092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240092 Ave neighs/atom = 120.04600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.583754253443, Press = 16.1692476300215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8421.2637 -8421.2637 -8491.2735 -8491.2735 270.94494 270.94494 23750.676 23750.676 1266.536 1266.536 16000 -8420.0927 -8420.0927 -8491.0398 -8491.0398 274.57258 274.57258 23830.622 23830.622 -4317.3459 -4317.3459 Loop time of 234.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.184 hours/ns, 4.261 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.26 | 234.26 | 234.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061807 | 0.061807 | 0.061807 | 0.0 | 0.03 Output | 0.000152 | 0.000152 | 0.000152 | 0.0 | 0.00 Modify | 0.29414 | 0.29414 | 0.29414 | 0.0 | 0.13 Other | | 0.04594 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6265063932, Press = 5.47593474606534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8420.0927 -8420.0927 -8491.0398 -8491.0398 274.57258 274.57258 23830.622 23830.622 -4317.3459 -4317.3459 17000 -8419.0307 -8419.0307 -8489.9365 -8489.9365 274.41286 274.41286 23774.235 23774.235 -168.21976 -168.21976 Loop time of 259.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.094 hours/ns, 3.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.1 | 259.1 | 259.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069591 | 0.069591 | 0.069591 | 0.0 | 0.03 Output | 0.00015509 | 0.00015509 | 0.00015509 | 0.0 | 0.00 Modify | 0.32222 | 0.32222 | 0.32222 | 0.0 | 0.12 Other | | 0.04756 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238370.0 ave 238370 max 238370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238370 Ave neighs/atom = 119.18500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727518743865, Press = 0.117950953920947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8419.0307 -8419.0307 -8489.9365 -8489.9365 274.41286 274.41286 23774.235 23774.235 -168.21976 -168.21976 18000 -8418.2738 -8418.2738 -8489.8373 -8489.8373 276.95821 276.95821 23747.674 23747.674 1675.6074 1675.6074 Loop time of 156.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.373 hours/ns, 6.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.87 | 155.87 | 155.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.03 Output | 0.00015928 | 0.00015928 | 0.00015928 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.13 Other | | 0.03492 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239368.0 ave 239368 max 239368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239368 Ave neighs/atom = 119.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.60080117225, Press = 4.96343903826765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8418.2738 -8418.2738 -8489.8373 -8489.8373 276.95821 276.95821 23747.674 23747.674 1675.6074 1675.6074 19000 -8419.0242 -8419.0242 -8488.532 -8488.532 269.00256 269.00256 23776.993 23776.993 -220.92322 -220.92322 Loop time of 287.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.301 ns/day, 79.772 hours/ns, 3.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.7 | 286.7 | 286.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07449 | 0.07449 | 0.07449 | 0.0 | 0.03 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.35154 | 0.35154 | 0.35154 | 0.0 | 0.12 Other | | 0.04981 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239876.0 ave 239876 max 239876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239876 Ave neighs/atom = 119.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.575275136335, Press = 6.75742395598951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8419.0242 -8419.0242 -8488.532 -8488.532 269.00256 269.00256 23776.993 23776.993 -220.92322 -220.92322 20000 -8418.8953 -8418.8953 -8488.8477 -8488.8477 270.72286 270.72286 23819.849 23819.849 -3239.578 -3239.578 Loop time of 269.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.723 hours/ns, 3.717 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.55 | 268.55 | 268.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070537 | 0.070537 | 0.070537 | 0.0 | 0.03 Output | 0.00015398 | 0.00015398 | 0.00015398 | 0.0 | 0.00 Modify | 0.33123 | 0.33123 | 0.33123 | 0.0 | 0.12 Other | | 0.04758 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.44843314931, Press = 1.57241871510482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8418.8953 -8418.8953 -8488.8477 -8488.8477 270.72286 270.72286 23819.849 23819.849 -3239.578 -3239.578 21000 -8419.8545 -8419.8545 -8491.3422 -8491.3422 276.66485 276.66485 23746.479 23746.479 1594.2852 1594.2852 Loop time of 272.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.643 hours/ns, 3.672 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.86 | 271.86 | 271.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071847 | 0.071847 | 0.071847 | 0.0 | 0.03 Output | 0.00015741 | 0.00015741 | 0.00015741 | 0.0 | 0.00 Modify | 0.33503 | 0.33503 | 0.33503 | 0.0 | 0.12 Other | | 0.04888 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238552.0 ave 238552 max 238552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238552 Ave neighs/atom = 119.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.475244148745, Press = -2.55291243949241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8419.8545 -8419.8545 -8491.3422 -8491.3422 276.66485 276.66485 23746.479 23746.479 1594.2852 1594.2852 22000 -8417.4613 -8417.4613 -8489.8484 -8489.8484 280.14537 280.14537 23753.068 23753.068 1413.7244 1413.7244 Loop time of 276.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.855 hours/ns, 3.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.21 | 276.21 | 276.21 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073022 | 0.073022 | 0.073022 | 0.0 | 0.03 Output | 0.00015839 | 0.00015839 | 0.00015839 | 0.0 | 0.00 Modify | 0.34408 | 0.34408 | 0.34408 | 0.0 | 0.12 Other | | 0.05171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239528.0 ave 239528 max 239528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239528 Ave neighs/atom = 119.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.683908736278, Press = 4.41456265368815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8417.4613 -8417.4613 -8489.8484 -8489.8484 280.14537 280.14537 23753.068 23753.068 1413.7244 1413.7244 23000 -8418.5309 -8418.5309 -8488.2592 -8488.2592 269.85572 269.85572 23780.808 23780.808 -474.29381 -474.29381 Loop time of 239.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.432 hours/ns, 4.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.75 | 238.75 | 238.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063784 | 0.063784 | 0.063784 | 0.0 | 0.03 Output | 0.00015617 | 0.00015617 | 0.00015617 | 0.0 | 0.00 Modify | 0.29919 | 0.29919 | 0.29919 | 0.0 | 0.13 Other | | 0.04557 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239548.0 ave 239548 max 239548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239548 Ave neighs/atom = 119.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776471198927, Press = 4.94927885026119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8418.5309 -8418.5309 -8488.2592 -8488.2592 269.85572 269.85572 23780.808 23780.808 -474.29381 -474.29381 24000 -8420.408 -8420.408 -8489.9596 -8489.9596 269.17205 269.17205 23788.592 23788.592 -1291.1167 -1291.1167 Loop time of 238.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.159 hours/ns, 4.199 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.76 | 237.76 | 237.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064083 | 0.064083 | 0.064083 | 0.0 | 0.03 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.00 Modify | 0.29905 | 0.29905 | 0.29905 | 0.0 | 0.13 Other | | 0.04607 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239346.0 ave 239346 max 239346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239346 Ave neighs/atom = 119.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913268791458, Press = 2.07002983571322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8420.408 -8420.408 -8489.9596 -8489.9596 269.17205 269.17205 23788.592 23788.592 -1291.1167 -1291.1167 25000 -8417.5773 -8417.5773 -8487.7676 -8487.7676 271.6438 271.6438 23755.546 23755.546 1373.183 1373.183 Loop time of 250.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.594 hours/ns, 3.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.11 | 250.11 | 250.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067774 | 0.067774 | 0.067774 | 0.0 | 0.03 Output | 0.00010637 | 0.00010637 | 0.00010637 | 0.0 | 0.00 Modify | 0.31402 | 0.31402 | 0.31402 | 0.0 | 0.13 Other | | 0.04693 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238988.0 ave 238988 max 238988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238988 Ave neighs/atom = 119.49400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937990067342, Press = -0.137268940510303 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8417.5773 -8417.5773 -8487.7676 -8487.7676 271.6438 271.6438 23755.546 23755.546 1373.183 1373.183 26000 -8416.8719 -8416.8719 -8487.3332 -8487.3332 272.69228 272.69228 23722.187 23722.187 3828.3588 3828.3588 Loop time of 255.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 71.099 hours/ns, 3.907 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.51 | 255.51 | 255.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067881 | 0.067881 | 0.067881 | 0.0 | 0.03 Output | 0.00011184 | 0.00011184 | 0.00011184 | 0.0 | 0.00 Modify | 0.32935 | 0.32935 | 0.32935 | 0.0 | 0.13 Other | | 0.04692 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239912.0 ave 239912 max 239912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239912 Ave neighs/atom = 119.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963900089845, Press = 6.26580243251762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8416.8719 -8416.8719 -8487.3332 -8487.3332 272.69228 272.69228 23722.187 23722.187 3828.3588 3828.3588 27000 -8422.82 -8422.82 -8490.2134 -8490.2134 260.81976 260.81976 23783.161 23783.161 -965.52597 -965.52597 Loop time of 220.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.244 hours/ns, 4.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.1 | 220.1 | 220.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05936 | 0.05936 | 0.05936 | 0.0 | 0.03 Output | 0.00014444 | 0.00014444 | 0.00014444 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 0.13 Other | | 0.04343 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240348.0 ave 240348 max 240348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240348 Ave neighs/atom = 120.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90686368291, Press = 4.32798304332075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8422.82 -8422.82 -8490.2134 -8490.2134 260.81976 260.81976 23783.161 23783.161 -965.52597 -965.52597 28000 -8420.2362 -8420.2362 -8490.6483 -8490.6483 272.50214 272.50214 23784.457 23784.457 -1012.3539 -1012.3539 Loop time of 252.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.204 hours/ns, 3.957 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.32 | 252.32 | 252.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065534 | 0.065534 | 0.065534 | 0.0 | 0.03 Output | 0.0001815 | 0.0001815 | 0.0001815 | 0.0 | 0.00 Modify | 0.30402 | 0.30402 | 0.30402 | 0.0 | 0.12 Other | | 0.04553 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239014.0 ave 239014 max 239014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239014 Ave neighs/atom = 119.50700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918482492231, Press = 1.44669460401784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8420.2362 -8420.2362 -8490.6483 -8490.6483 272.50214 272.50214 23784.457 23784.457 -1012.3539 -1012.3539 29000 -8417.3326 -8417.3326 -8487.6093 -8487.6093 271.97792 271.97792 23758.621 23758.621 1217.7828 1217.7828 Loop time of 270.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.261 hours/ns, 3.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.49 | 270.49 | 270.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070977 | 0.070977 | 0.070977 | 0.0 | 0.03 Output | 0.00017068 | 0.00017068 | 0.00017068 | 0.0 | 0.00 Modify | 0.33389 | 0.33389 | 0.33389 | 0.0 | 0.12 Other | | 0.04825 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239054.0 ave 239054 max 239054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239054 Ave neighs/atom = 119.52700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007898862236, Press = 1.67997436868565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8417.3326 -8417.3326 -8487.6093 -8487.6093 271.97792 271.97792 23758.621 23758.621 1217.7828 1217.7828 30000 -8419.7954 -8419.7954 -8489.8676 -8489.8676 271.18657 271.18657 23758.234 23758.234 904.08346 904.08346 Loop time of 283.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.665 hours/ns, 3.531 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.73 | 282.73 | 282.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073787 | 0.073787 | 0.073787 | 0.0 | 0.03 Output | 0.00019117 | 0.00019117 | 0.00019117 | 0.0 | 0.00 Modify | 0.34083 | 0.34083 | 0.34083 | 0.0 | 0.12 Other | | 0.04889 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239828.0 ave 239828 max 239828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239828 Ave neighs/atom = 119.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.058211150998, Press = 4.53763004435206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8419.7954 -8419.7954 -8489.8676 -8489.8676 271.18657 271.18657 23758.234 23758.234 904.08346 904.08346 31000 -8418.8571 -8418.8571 -8488.9563 -8488.9563 271.2909 271.2909 23825.682 23825.682 -3575.2722 -3575.2722 Loop time of 257.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.433 hours/ns, 3.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.72 | 256.72 | 256.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068534 | 0.068534 | 0.068534 | 0.0 | 0.03 Output | 0.00019414 | 0.00019414 | 0.00019414 | 0.0 | 0.00 Modify | 0.31864 | 0.31864 | 0.31864 | 0.0 | 0.12 Other | | 0.04703 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239560.0 ave 239560 max 239560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239560 Ave neighs/atom = 119.78000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092050211427, Press = 2.48169163962993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8418.8571 -8418.8571 -8488.9563 -8488.9563 271.2909 271.2909 23825.682 23825.682 -3575.2722 -3575.2722 32000 -8420.4928 -8420.4928 -8488.1451 -8488.1451 261.82137 261.82137 23769.442 23769.442 276.20594 276.20594 Loop time of 216.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.398 ns/day, 60.247 hours/ns, 4.611 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.51 | 216.51 | 216.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059806 | 0.059806 | 0.059806 | 0.0 | 0.03 Output | 0.00010686 | 0.00010686 | 0.00010686 | 0.0 | 0.00 Modify | 0.27577 | 0.27577 | 0.27577 | 0.0 | 0.13 Other | | 0.04358 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238264.0 ave 238264 max 238264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238264 Ave neighs/atom = 119.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.059975572987, Press = -0.227220601930293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8420.4928 -8420.4928 -8488.1451 -8488.1451 261.82137 261.82137 23769.442 23769.442 276.20594 276.20594 33000 -8416.8395 -8416.8395 -8487.9352 -8487.9352 275.14773 275.14773 23760.263 23760.263 1058.1424 1058.1424 Loop time of 251.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.344 ns/day, 69.848 hours/ns, 3.977 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.01 | 251.01 | 251.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067673 | 0.067673 | 0.067673 | 0.0 | 0.03 Output | 0.0001377 | 0.0001377 | 0.0001377 | 0.0 | 0.00 Modify | 0.32637 | 0.32637 | 0.32637 | 0.0 | 0.13 Other | | 0.04796 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.107148244691, Press = 2.15912175817934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8416.8395 -8416.8395 -8487.9352 -8487.9352 275.14773 275.14773 23760.263 23760.263 1058.1424 1058.1424 34000 -8421.816 -8421.816 -8488.7838 -8488.7838 259.17239 259.17239 23772.156 23772.156 -71.076126 -71.076126 Loop time of 230.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.944 hours/ns, 4.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.8 | 229.8 | 229.8 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061268 | 0.061268 | 0.061268 | 0.0 | 0.03 Output | 8.8786e-05 | 8.8786e-05 | 8.8786e-05 | 0.0 | 0.00 Modify | 0.28846 | 0.28846 | 0.28846 | 0.0 | 0.13 Other | | 0.04407 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239672.0 ave 239672 max 239672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239672 Ave neighs/atom = 119.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109256258836, Press = 3.00752470465772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8421.816 -8421.816 -8488.7838 -8488.7838 259.17239 259.17239 23772.156 23772.156 -71.076126 -71.076126 35000 -8417.9731 -8417.9731 -8487.9362 -8487.9362 270.7642 270.7642 23795.427 23795.427 -1384.8472 -1384.8472 Loop time of 153.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.756 hours/ns, 6.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.65 | 153.65 | 153.65 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041257 | 0.041257 | 0.041257 | 0.0 | 0.03 Output | 0.00017124 | 0.00017124 | 0.00017124 | 0.0 | 0.00 Modify | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.13 Other | | 0.0299 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239400.0 ave 239400 max 239400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239400 Ave neighs/atom = 119.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02924656809, Press = 1.77414182780526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8417.9731 -8417.9731 -8487.9362 -8487.9362 270.7642 270.7642 23795.427 23795.427 -1384.8472 -1384.8472 36000 -8421.3795 -8421.3795 -8491.8484 -8491.8484 272.72205 272.72205 23759.115 23759.115 617.19731 617.19731 Loop time of 155.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.172 hours/ns, 6.434 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.15 | 155.15 | 155.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041489 | 0.041489 | 0.041489 | 0.0 | 0.03 Output | 0.00010666 | 0.00010666 | 0.00010666 | 0.0 | 0.00 Modify | 0.19652 | 0.19652 | 0.19652 | 0.0 | 0.13 Other | | 0.03039 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002.0 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 119.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987672705857, Press = -0.686628289258302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8421.3795 -8421.3795 -8491.8484 -8491.8484 272.72205 272.72205 23759.115 23759.115 617.19731 617.19731 37000 -8417.7501 -8417.7501 -8489.0486 -8489.0486 275.93264 275.93264 23727.464 23727.464 3238.3175 3238.3175 Loop time of 146.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.727 hours/ns, 6.820 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.37 | 146.37 | 146.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039653 | 0.039653 | 0.039653 | 0.0 | 0.03 Output | 9.8347e-05 | 9.8347e-05 | 9.8347e-05 | 0.0 | 0.00 Modify | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.13 Other | | 0.02828 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239312.0 ave 239312 max 239312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239312 Ave neighs/atom = 119.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930788970096, Press = 3.17674335438845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8417.7501 -8417.7501 -8489.0486 -8489.0486 275.93264 275.93264 23727.464 23727.464 3238.3175 3238.3175 38000 -8420.6682 -8420.6682 -8490.3576 -8490.3576 269.70509 269.70509 23779.829 23779.829 -612.14073 -612.14073 Loop time of 157.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.833 hours/ns, 6.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.52 | 157.52 | 157.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.03 Output | 0.00010332 | 0.00010332 | 0.00010332 | 0.0 | 0.00 Modify | 0.20106 | 0.20106 | 0.20106 | 0.0 | 0.13 Other | | 0.03094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240340.0 ave 240340 max 240340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240340 Ave neighs/atom = 120.17000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914494948306, Press = 2.85767698233291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8420.6682 -8420.6682 -8490.3576 -8490.3576 269.70509 269.70509 23779.829 23779.829 -612.14073 -612.14073 39000 -8416.0719 -8416.0719 -8487.5745 -8487.5745 276.72212 276.72212 23782.483 23782.483 -411.07248 -411.07248 Loop time of 174.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.458 hours/ns, 5.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.14 | 174.14 | 174.14 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047879 | 0.047879 | 0.047879 | 0.0 | 0.03 Output | 8.3912e-05 | 8.3912e-05 | 8.3912e-05 | 0.0 | 0.00 Modify | 0.22259 | 0.22259 | 0.22259 | 0.0 | 0.13 Other | | 0.03515 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239006.0 ave 239006 max 239006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239006 Ave neighs/atom = 119.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988968853077, Press = 1.16642724531098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8416.0719 -8416.0719 -8487.5745 -8487.5745 276.72212 276.72212 23782.483 23782.483 -411.07248 -411.07248 40000 -8419.081 -8419.081 -8490.1096 -8490.1096 274.88788 274.88788 23756.349 23756.349 1009.8638 1009.8638 Loop time of 149.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.632 hours/ns, 6.672 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.61 | 149.61 | 149.61 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040305 | 0.040305 | 0.040305 | 0.0 | 0.03 Output | 9.2562e-05 | 9.2562e-05 | 9.2562e-05 | 0.0 | 0.00 Modify | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.13 Other | | 0.02986 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 119.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003751140481, Press = 1.39128459561591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8419.081 -8419.081 -8490.1096 -8490.1096 274.88788 274.88788 23756.349 23756.349 1009.8638 1009.8638 41000 -8419.6875 -8419.6875 -8489.5485 -8489.5485 270.36908 270.36908 23749.627 23749.627 1504.5591 1504.5591 Loop time of 146.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.588 ns/day, 40.785 hours/ns, 6.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.57 | 146.57 | 146.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 0.03 Output | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 | 0.0 | 0.00 Modify | 0.18613 | 0.18613 | 0.18613 | 0.0 | 0.13 Other | | 0.02841 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239640.0 ave 239640 max 239640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239640 Ave neighs/atom = 119.82000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034544574662, Press = 3.21406264492422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8419.6875 -8419.6875 -8489.5485 -8489.5485 270.36908 270.36908 23749.627 23749.627 1504.5591 1504.5591 42000 -8420.3167 -8420.3167 -8489.723 -8489.723 268.60967 268.60967 23822.981 23822.981 -3524.0931 -3524.0931 Loop time of 142.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.590 hours/ns, 7.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.28 | 142.28 | 142.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 0.03 Output | 0.00010442 | 0.00010442 | 0.00010442 | 0.0 | 0.00 Modify | 0.17988 | 0.17988 | 0.17988 | 0.0 | 0.13 Other | | 0.02796 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239848.0 ave 239848 max 239848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239848 Ave neighs/atom = 119.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051177150125, Press = 2.49633469614228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8420.3167 -8420.3167 -8489.723 -8489.723 268.60967 268.60967 23822.981 23822.981 -3524.0931 -3524.0931 43000 -8416.8287 -8416.8287 -8488.9623 -8488.9623 279.16447 279.16447 23785.659 23785.659 -775.64562 -775.64562 Loop time of 149.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.436 hours/ns, 6.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.91 | 148.91 | 148.91 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 0.03 Output | 0.00034462 | 0.00034462 | 0.00034462 | 0.0 | 0.00 Modify | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.13 Other | | 0.03036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238418.0 ave 238418 max 238418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238418 Ave neighs/atom = 119.20900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131402776196, Press = -0.424273282047224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8416.8287 -8416.8287 -8488.9623 -8488.9623 279.16447 279.16447 23785.659 23785.659 -775.64562 -775.64562 44000 -8419.107 -8419.107 -8490.1519 -8490.1519 274.95096 274.95096 23739.241 23739.241 2148.27 2148.27 Loop time of 248.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.348 ns/day, 68.996 hours/ns, 4.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.96 | 247.96 | 247.96 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066555 | 0.066555 | 0.066555 | 0.0 | 0.03 Output | 0.00024846 | 0.00024846 | 0.00024846 | 0.0 | 0.00 Modify | 0.30942 | 0.30942 | 0.30942 | 0.0 | 0.12 Other | | 0.0469 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239004.0 ave 239004 max 239004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239004 Ave neighs/atom = 119.50200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14354968152, Press = 1.94006036842975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8419.107 -8419.107 -8490.1519 -8490.1519 274.95096 274.95096 23739.241 23739.241 2148.27 2148.27 45000 -8421.9634 -8421.9634 -8490.5084 -8490.5084 265.27637 265.27637 23770.465 23770.465 -176.81436 -176.81436 Loop time of 245.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.352 ns/day, 68.119 hours/ns, 4.078 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.81 | 244.81 | 244.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066 | 0.066 | 0.066 | 0.0 | 0.03 Output | 0.00018318 | 0.00018318 | 0.00018318 | 0.0 | 0.00 Modify | 0.30552 | 0.30552 | 0.30552 | 0.0 | 0.12 Other | | 0.0461 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240004.0 ave 240004 max 240004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240004 Ave neighs/atom = 120.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.140876279262, Press = 3.06957449604696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8421.9634 -8421.9634 -8490.5084 -8490.5084 265.27637 265.27637 23770.465 23770.465 -176.81436 -176.81436 46000 -8418.1151 -8418.1151 -8488.3593 -8488.3593 271.85232 271.85232 23802.921 23802.921 -2000.3121 -2000.3121 Loop time of 247.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.862 hours/ns, 4.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.48 | 247.48 | 247.48 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067087 | 0.067087 | 0.067087 | 0.0 | 0.03 Output | 0.00010282 | 0.00010282 | 0.00010282 | 0.0 | 0.00 Modify | 0.31058 | 0.31058 | 0.31058 | 0.0 | 0.13 Other | | 0.04724 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239368.0 ave 239368 max 239368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239368 Ave neighs/atom = 119.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.096591838538, Press = 1.20282825118796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8418.1151 -8418.1151 -8488.3593 -8488.3593 271.85232 271.85232 23802.921 23802.921 -2000.3121 -2000.3121 47000 -8422.092 -8422.092 -8489.9417 -8489.9417 262.58523 262.58523 23750.642 23750.642 1277.5671 1277.5671 Loop time of 148.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.326 hours/ns, 6.722 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.51 | 148.51 | 148.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 0.03 Output | 0.00016368 | 0.00016368 | 0.00016368 | 0.0 | 0.00 Modify | 0.19114 | 0.19114 | 0.19114 | 0.0 | 0.13 Other | | 0.0312 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238774.0 ave 238774 max 238774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238774 Ave neighs/atom = 119.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084547630724, Press = 0.396266472081406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8422.092 -8422.092 -8489.9417 -8489.9417 262.58523 262.58523 23750.642 23750.642 1277.5671 1277.5671 48000 -8417.7061 -8417.7061 -8490.5906 -8490.5906 282.07047 282.07047 23732.134 23732.134 2714.2426 2714.2426 Loop time of 147.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.862 hours/ns, 6.798 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.85 | 146.85 | 146.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 0.03 Output | 9.4395e-05 | 9.4395e-05 | 9.4395e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.13 Other | | 0.02864 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239838.0 ave 239838 max 239838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239838 Ave neighs/atom = 119.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044273601422, Press = 2.88531146646277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8417.7061 -8417.7061 -8490.5906 -8490.5906 282.07047 282.07047 23732.134 23732.134 2714.2426 2714.2426 49000 -8422.9528 -8422.9528 -8489.4756 -8489.4756 257.45 257.45 23804.423 23804.423 -2458.6283 -2458.6283 Loop time of 141.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.301 hours/ns, 7.068 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.24 | 141.24 | 141.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.03 Output | 0.00015882 | 0.00015882 | 0.00015882 | 0.0 | 0.00 Modify | 0.17887 | 0.17887 | 0.17887 | 0.0 | 0.13 Other | | 0.02935 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240072.0 ave 240072 max 240072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240072 Ave neighs/atom = 120.03600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013903274818, Press = 2.96952674665838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8422.9528 -8422.9528 -8489.4756 -8489.4756 257.45 257.45 23804.423 23804.423 -2458.6283 -2458.6283 50000 -8418.1576 -8418.1576 -8492.0618 -8492.0618 286.01708 286.01708 23791.201 23791.201 -1494.9273 -1494.9273 Loop time of 131.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.428 hours/ns, 7.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.91 | 130.91 | 130.91 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.03 Output | 9.7293e-05 | 9.7293e-05 | 9.7293e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.12 Other | | 0.02806 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238832.0 ave 238832 max 238832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238832 Ave neighs/atom = 119.41600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968602719998, Press = 0.770469905345395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8418.1576 -8418.1576 -8492.0618 -8492.0618 286.01708 286.01708 23791.201 23791.201 -1494.9273 -1494.9273 51000 -8421.9416 -8421.9416 -8489.9267 -8489.9267 263.10932 263.10932 23751.476 23751.476 1448.3411 1448.3411 Loop time of 131.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.457 hours/ns, 7.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.02 | 131.02 | 131.02 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036065 | 0.036065 | 0.036065 | 0.0 | 0.03 Output | 9.247e-05 | 9.247e-05 | 9.247e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.12 Other | | 0.02837 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238654.0 ave 238654 max 238654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238654 Ave neighs/atom = 119.32700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941161441762, Press = 1.06651813333769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8421.9416 -8421.9416 -8489.9267 -8489.9267 263.10932 263.10932 23751.476 23751.476 1448.3411 1448.3411 52000 -8418.0638 -8418.0638 -8489.4586 -8489.4586 276.30509 276.30509 23759.378 23759.378 1003.894 1003.894 Loop time of 197.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.824 hours/ns, 5.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.03 | 197.03 | 197.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0535 | 0.0535 | 0.0535 | 0.0 | 0.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 0.13 Other | | 0.0397 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239594.0 ave 239594 max 239594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239594 Ave neighs/atom = 119.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926844264515, Press = 2.04920113233809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8418.0638 -8418.0638 -8489.4586 -8489.4586 276.30509 276.30509 23759.378 23759.378 1003.894 1003.894 53000 -8423.7098 -8423.7098 -8491.9724 -8491.9724 264.18299 264.18299 23796.476 23796.476 -2072.2476 -2072.2476 Loop time of 213.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.404 ns/day, 59.373 hours/ns, 4.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.36 | 213.36 | 213.36 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060021 | 0.060021 | 0.060021 | 0.0 | 0.03 Output | 0.00025861 | 0.00025861 | 0.00025861 | 0.0 | 0.00 Modify | 0.27766 | 0.27766 | 0.27766 | 0.0 | 0.13 Other | | 0.04841 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889318788684, Press = 2.01707518459037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8423.7098 -8423.7098 -8491.9724 -8491.9724 264.18299 264.18299 23796.476 23796.476 -2072.2476 -2072.2476 54000 -8418.0799 -8418.0799 -8489.0055 -8489.0055 274.48943 274.48943 23805.975 23805.975 -2253.5365 -2253.5365 Loop time of 230.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.935 hours/ns, 4.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.77 | 229.77 | 229.77 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062813 | 0.062813 | 0.062813 | 0.0 | 0.03 Output | 0.00016624 | 0.00016624 | 0.00016624 | 0.0 | 0.00 Modify | 0.29152 | 0.29152 | 0.29152 | 0.0 | 0.13 Other | | 0.04539 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238566.0 ave 238566 max 238566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238566 Ave neighs/atom = 119.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878859385856, Press = -1.28167023308978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8418.0799 -8418.0799 -8489.0055 -8489.0055 274.48943 274.48943 23805.975 23805.975 -2253.5365 -2253.5365 55000 -8418.6436 -8418.6436 -8488.4114 -8488.4114 270.00857 270.00857 23743.807 23743.807 2061.4597 2061.4597 Loop time of 233.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.959 hours/ns, 4.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.45 | 233.45 | 233.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063485 | 0.063485 | 0.063485 | 0.0 | 0.03 Output | 8.6349e-05 | 8.6349e-05 | 8.6349e-05 | 0.0 | 0.00 Modify | 0.29279 | 0.29279 | 0.29279 | 0.0 | 0.13 Other | | 0.04534 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238838.0 ave 238838 max 238838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238838 Ave neighs/atom = 119.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874478587456, Press = 1.24246172911225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8418.6436 -8418.6436 -8488.4114 -8488.4114 270.00857 270.00857 23743.807 23743.807 2061.4597 2061.4597 56000 -8421.5181 -8421.5181 -8489.8188 -8489.8188 264.33053 264.33053 23763.054 23763.054 459.25165 459.25165 Loop time of 144.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.123 hours/ns, 6.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.19 | 144.19 | 144.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038856 | 0.038856 | 0.038856 | 0.0 | 0.03 Output | 0.00018106 | 0.00018106 | 0.00018106 | 0.0 | 0.00 Modify | 0.18574 | 0.18574 | 0.18574 | 0.0 | 0.13 Other | | 0.02897 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240058.0 ave 240058 max 240058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240058 Ave neighs/atom = 120.02900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884562147811, Press = 2.13939146912329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8421.5181 -8421.5181 -8489.8188 -8489.8188 264.33053 264.33053 23763.054 23763.054 459.25165 459.25165 57000 -8419.5285 -8419.5285 -8489.3542 -8489.3542 270.2328 270.2328 23799.808 23799.808 -1953.7485 -1953.7485 Loop time of 141.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.378 hours/ns, 7.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.51 | 141.51 | 141.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 0.03 Output | 9.5268e-05 | 9.5268e-05 | 9.5268e-05 | 0.0 | 0.00 Modify | 0.18076 | 0.18076 | 0.18076 | 0.0 | 0.13 Other | | 0.02773 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239544.0 ave 239544 max 239544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239544 Ave neighs/atom = 119.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875308565113, Press = 1.33090108861838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8419.5285 -8419.5285 -8489.3542 -8489.3542 270.2328 270.2328 23799.808 23799.808 -1953.7485 -1953.7485 58000 -8419.1701 -8419.1701 -8490.1978 -8490.1978 274.8845 274.8845 23768.668 23768.668 136.73465 136.73465 Loop time of 155.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.317 hours/ns, 6.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.67 | 155.67 | 155.67 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042228 | 0.042228 | 0.042228 | 0.0 | 0.03 Output | 9.6103e-05 | 9.6103e-05 | 9.6103e-05 | 0.0 | 0.00 Modify | 0.19879 | 0.19879 | 0.19879 | 0.0 | 0.13 Other | | 0.03085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238782.0 ave 238782 max 238782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238782 Ave neighs/atom = 119.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87998774571, Press = -0.145206378934656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8419.1701 -8419.1701 -8490.1978 -8490.1978 274.8845 274.8845 23768.668 23768.668 136.73465 136.73465 59000 -8419.6345 -8419.6345 -8489.9178 -8489.9178 272.00349 272.00349 23722.86 23722.86 3478.0671 3478.0671 Loop time of 148.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.189 hours/ns, 6.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.02 | 148.02 | 148.02 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 0.03 Output | 9.9275e-05 | 9.9275e-05 | 9.9275e-05 | 0.0 | 0.00 Modify | 0.19074 | 0.19074 | 0.19074 | 0.0 | 0.13 Other | | 0.02961 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239266.0 ave 239266 max 239266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239266 Ave neighs/atom = 119.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875350989214, Press = 1.83427208601283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8419.6345 -8419.6345 -8489.9178 -8489.9178 272.00349 272.00349 23722.86 23722.86 3478.0671 3478.0671 60000 -8420.2438 -8420.2438 -8490.1134 -8490.1134 270.40264 270.40264 23778.423 23778.423 -540.57914 -540.57914 Loop time of 149.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.536 hours/ns, 6.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.27 | 149.27 | 149.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.03 Output | 8.1853e-05 | 8.1853e-05 | 8.1853e-05 | 0.0 | 0.00 Modify | 0.18966 | 0.18966 | 0.18966 | 0.0 | 0.13 Other | | 0.03106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239942.0 ave 239942 max 239942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239942 Ave neighs/atom = 119.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89371724678, Press = 2.10080070186832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8420.2438 -8420.2438 -8490.1134 -8490.1134 270.40264 270.40264 23778.423 23778.423 -540.57914 -540.57914 61000 -8416.5367 -8416.5367 -8487.438 -8487.438 274.39546 274.39546 23792.324 23792.324 -1141.4995 -1141.4995 Loop time of 217.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.397 ns/day, 60.380 hours/ns, 4.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217 | 217 | 217 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058368 | 0.058368 | 0.058368 | 0.0 | 0.03 Output | 0.00032891 | 0.00032891 | 0.00032891 | 0.0 | 0.00 Modify | 0.27151 | 0.27151 | 0.27151 | 0.0 | 0.12 Other | | 0.04224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239354.0 ave 239354 max 239354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239354 Ave neighs/atom = 119.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902117466934, Press = 1.12756960116762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8416.5367 -8416.5367 -8487.438 -8487.438 274.39546 274.39546 23792.324 23792.324 -1141.4995 -1141.4995 62000 -8420.3379 -8420.3379 -8489.7357 -8489.7357 268.57658 268.57658 23762.215 23762.215 718.24662 718.24662 Loop time of 226.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.970 hours/ns, 4.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.3 | 226.3 | 226.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 0.03 Output | 9.9729e-05 | 9.9729e-05 | 9.9729e-05 | 0.0 | 0.00 Modify | 0.28366 | 0.28366 | 0.28366 | 0.0 | 0.13 Other | | 0.04394 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239224.0 ave 239224 max 239224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239224 Ave neighs/atom = 119.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928865302627, Press = 0.779755270700013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8420.3379 -8420.3379 -8489.7357 -8489.7357 268.57658 268.57658 23762.215 23762.215 718.24662 718.24662 63000 -8415.8509 -8415.8509 -8488.7774 -8488.7774 282.23279 282.23279 23756.837 23756.837 1335.8494 1335.8494 Loop time of 221.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.503 hours/ns, 4.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.03 | 221.03 | 221.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059624 | 0.059624 | 0.059624 | 0.0 | 0.03 Output | 0.00015733 | 0.00015733 | 0.00015733 | 0.0 | 0.00 Modify | 0.27676 | 0.27676 | 0.27676 | 0.0 | 0.12 Other | | 0.04284 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239570.0 ave 239570 max 239570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239570 Ave neighs/atom = 119.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96508382996, Press = 1.78241201378676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8415.8509 -8415.8509 -8488.7774 -8488.7774 282.23279 282.23279 23756.837 23756.837 1335.8494 1335.8494 64000 -8419.7237 -8419.7237 -8489.8441 -8489.8441 271.3732 271.3732 23827.351 23827.351 -3824.4716 -3824.4716 Loop time of 225.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.384 ns/day, 62.555 hours/ns, 4.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.81 | 224.81 | 224.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059874 | 0.059874 | 0.059874 | 0.0 | 0.03 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.28173 | 0.28173 | 0.28173 | 0.0 | 0.13 Other | | 0.04405 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239502.0 ave 239502 max 239502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239502 Ave neighs/atom = 119.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006986891779, Press = 2.0049726918185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8419.7237 -8419.7237 -8489.8441 -8489.8441 271.3732 271.3732 23827.351 23827.351 -3824.4716 -3824.4716 65000 -8415.3994 -8415.3994 -8487.8305 -8487.8305 280.31581 280.31581 23800.653 23800.653 -1595.0256 -1595.0256 Loop time of 198.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.212 hours/ns, 5.031 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.41 | 198.41 | 198.41 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053968 | 0.053968 | 0.053968 | 0.0 | 0.03 Output | 0.00014259 | 0.00014259 | 0.00014259 | 0.0 | 0.00 Modify | 0.25552 | 0.25552 | 0.25552 | 0.0 | 0.13 Other | | 0.04225 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238116.0 ave 238116 max 238116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238116 Ave neighs/atom = 119.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035198286811, Press = -0.396415995702131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8415.3994 -8415.3994 -8487.8305 -8487.8305 280.31581 280.31581 23800.653 23800.653 -1595.0256 -1595.0256 66000 -8417.6852 -8417.6852 -8488.2365 -8488.2365 273.0407 273.0407 23738.513 23738.513 2577.4543 2577.4543 Loop time of 156.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.450 hours/ns, 6.393 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.14 | 156.14 | 156.14 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043205 | 0.043205 | 0.043205 | 0.0 | 0.03 Output | 8.4546e-05 | 8.4546e-05 | 8.4546e-05 | 0.0 | 0.00 Modify | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.13 Other | | 0.03496 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238872.0 ave 238872 max 238872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238872 Ave neighs/atom = 119.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033716528707, Press = 1.23292497024755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8417.6852 -8417.6852 -8488.2365 -8488.2365 273.0407 273.0407 23738.513 23738.513 2577.4543 2577.4543 67000 -8417.2313 -8417.2313 -8489.9488 -8489.9488 281.42426 281.42426 23769.524 23769.524 171.02206 171.02206 Loop time of 146.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.742 hours/ns, 6.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.41 | 146.41 | 146.41 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039654 | 0.039654 | 0.039654 | 0.0 | 0.03 Output | 0.00016583 | 0.00016583 | 0.00016583 | 0.0 | 0.00 Modify | 0.18849 | 0.18849 | 0.18849 | 0.0 | 0.13 Other | | 0.02913 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240032.0 ave 240032 max 240032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240032 Ave neighs/atom = 120.01600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041706056093, Press = 1.8741085794509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8417.2313 -8417.2313 -8489.9488 -8489.9488 281.42426 281.42426 23769.524 23769.524 171.02206 171.02206 68000 -8419.0938 -8419.0938 -8489.3949 -8489.3949 272.07252 272.07252 23790.872 23790.872 -1233.2019 -1233.2019 Loop time of 145.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.484 hours/ns, 6.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.49 | 145.49 | 145.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.03 Output | 0.00021812 | 0.00021812 | 0.00021812 | 0.0 | 0.00 Modify | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.13 Other | | 0.02865 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239414.0 ave 239414 max 239414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239414 Ave neighs/atom = 119.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.016951650093, Press = 1.55710025789848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8419.0938 -8419.0938 -8489.3949 -8489.3949 272.07252 272.07252 23790.872 23790.872 -1233.2019 -1233.2019 69000 -8420.5861 -8420.5861 -8491.3231 -8491.3231 273.7594 273.7594 23781.542 23781.542 -906.50972 -906.50972 Loop time of 142.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.500 hours/ns, 7.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.95 | 141.95 | 141.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 0.03 Output | 0.000105 | 0.000105 | 0.000105 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.13 Other | | 0.02808 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238868.0 ave 238868 max 238868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238868 Ave neighs/atom = 119.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036723751989, Press = 0.688496274531043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8420.5861 -8420.5861 -8491.3231 -8491.3231 273.7594 273.7594 23781.542 23781.542 -906.50972 -906.50972 70000 -8416.0545 -8416.0545 -8487.8133 -8487.8133 277.71408 277.71408 23728.193 23728.193 3333.4065 3333.4065 Loop time of 157.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.791 hours/ns, 6.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.37 | 157.37 | 157.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043491 | 0.043491 | 0.043491 | 0.0 | 0.03 Output | 9.7885e-05 | 9.7885e-05 | 9.7885e-05 | 0.0 | 0.00 Modify | 0.20427 | 0.20427 | 0.20427 | 0.0 | 0.13 Other | | 0.03179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239100.0 ave 239100 max 239100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239100 Ave neighs/atom = 119.55000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.076474706885, Press = 1.05197835569683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8416.0545 -8416.0545 -8487.8133 -8487.8133 277.71408 277.71408 23728.193 23728.193 3333.4065 3333.4065 71000 -8419.2259 -8419.2259 -8490.5659 -8490.5659 276.09324 276.09324 23767.274 23767.274 203.51065 203.51065 Loop time of 193.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.820 hours/ns, 5.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.41 | 193.41 | 193.41 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 0.03 Output | 0.00011275 | 0.00011275 | 0.00011275 | 0.0 | 0.00 Modify | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.13 Other | | 0.04111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240252.0 ave 240252 max 240252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240252 Ave neighs/atom = 120.12600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.089049302643, Press = 2.65815127743026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8419.2259 -8419.2259 -8490.5659 -8490.5659 276.09324 276.09324 23767.274 23767.274 203.51065 203.51065 72000 -8417.0719 -8417.0719 -8489.3814 -8489.3814 279.84524 279.84524 23804.873 23804.873 -2154.6945 -2154.6945 Loop time of 155.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.173 hours/ns, 6.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.14 | 155.14 | 155.14 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.03 Output | 9.97e-05 | 9.97e-05 | 9.97e-05 | 0.0 | 0.00 Modify | 0.20059 | 0.20059 | 0.20059 | 0.0 | 0.13 Other | | 0.03442 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239282.0 ave 239282 max 239282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239282 Ave neighs/atom = 119.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129817186337, Press = 0.923255594184689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8417.0719 -8417.0719 -8489.3814 -8489.3814 279.84524 279.84524 23804.873 23804.873 -2154.6945 -2154.6945 73000 -8418.7712 -8418.7712 -8490.6317 -8490.6317 278.10759 278.10759 23764.894 23764.894 452.51379 452.51379 Loop time of 137.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.168 hours/ns, 7.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.16 | 137.16 | 137.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038145 | 0.038145 | 0.038145 | 0.0 | 0.03 Output | 0.0001504 | 0.0001504 | 0.0001504 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.13 Other | | 0.0304 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238758.0 ave 238758 max 238758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238758 Ave neighs/atom = 119.37900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.130098580688, Press = 0.666298461516935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8418.7712 -8418.7712 -8490.6317 -8490.6317 278.10759 278.10759 23764.894 23764.894 452.51379 452.51379 74000 -8420.2737 -8420.2737 -8490.1344 -8490.1344 270.36807 270.36807 23748.12 23748.12 1498.0225 1498.0225 Loop time of 166.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.209 hours/ns, 6.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.06 | 166.06 | 166.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047036 | 0.047036 | 0.047036 | 0.0 | 0.03 Output | 0.00010392 | 0.00010392 | 0.00010392 | 0.0 | 0.00 Modify | 0.21059 | 0.21059 | 0.21059 | 0.0 | 0.13 Other | | 0.03479 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.132118854711, Press = 1.50117862798875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8420.2737 -8420.2737 -8490.1344 -8490.1344 270.36807 270.36807 23748.12 23748.12 1498.0225 1498.0225 75000 -8418.4086 -8418.4086 -8489.7271 -8489.7271 276.00974 276.00974 23792.623 23792.623 -1488.1436 -1488.1436 Loop time of 169.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.131 hours/ns, 5.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.37 | 169.37 | 169.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048785 | 0.048785 | 0.048785 | 0.0 | 0.03 Output | 9.309e-05 | 9.309e-05 | 9.309e-05 | 0.0 | 0.00 Modify | 0.21708 | 0.21708 | 0.21708 | 0.0 | 0.13 Other | | 0.03621 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239666.0 ave 239666 max 239666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239666 Ave neighs/atom = 119.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.122273666725, Press = 1.77785037138768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8418.4086 -8418.4086 -8489.7271 -8489.7271 276.00974 276.00974 23792.623 23792.623 -1488.1436 -1488.1436 76000 -8419.2722 -8419.2722 -8490.2185 -8490.2185 274.56935 274.56935 23799.897 23799.897 -1972.123 -1972.123 Loop time of 221.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.389 ns/day, 61.622 hours/ns, 4.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.46 | 221.46 | 221.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059692 | 0.059692 | 0.059692 | 0.0 | 0.03 Output | 0.00015725 | 0.00015725 | 0.00015725 | 0.0 | 0.00 Modify | 0.27616 | 0.27616 | 0.27616 | 0.0 | 0.12 Other | | 0.04383 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.140962880302, Press = 0.472364463351203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8419.2722 -8419.2722 -8490.2185 -8490.2185 274.56935 274.56935 23799.897 23799.897 -1972.123 -1972.123 77000 -8416.9947 -8416.9947 -8490.2066 -8490.2066 283.33742 283.33742 23718.983 23718.983 3769.6233 3769.6233 Loop time of 222.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.389 ns/day, 61.671 hours/ns, 4.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.63 | 221.63 | 221.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062327 | 0.062327 | 0.062327 | 0.0 | 0.03 Output | 0.00023756 | 0.00023756 | 0.00023756 | 0.0 | 0.00 Modify | 0.27957 | 0.27957 | 0.27957 | 0.0 | 0.13 Other | | 0.0432 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238870.0 ave 238870 max 238870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238870 Ave neighs/atom = 119.43500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144179389818, Press = 0.31829936977021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8416.9947 -8416.9947 -8490.2066 -8490.2066 283.33742 283.33742 23718.983 23718.983 3769.6233 3769.6233 78000 -8419.4791 -8419.4791 -8489.8723 -8489.8723 272.42867 272.42867 23749.921 23749.921 1431.9205 1431.9205 Loop time of 210.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.444 hours/ns, 4.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.03 | 210.03 | 210.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059492 | 0.059492 | 0.059492 | 0.0 | 0.03 Output | 0.00010821 | 0.00010821 | 0.00010821 | 0.0 | 0.00 Modify | 0.2658 | 0.2658 | 0.2658 | 0.0 | 0.13 Other | | 0.0416 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240398.0 ave 240398 max 240398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240398 Ave neighs/atom = 120.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145051413136, Press = 2.22345386966502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8419.4791 -8419.4791 -8489.8723 -8489.8723 272.42867 272.42867 23749.921 23749.921 1431.9205 1431.9205 79000 -8418.394 -8418.394 -8488.0862 -8488.0862 269.71634 269.71634 23792.096 23792.096 -1182.0951 -1182.0951 Loop time of 222.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.388 ns/day, 61.826 hours/ns, 4.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.19 | 222.19 | 222.19 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06229 | 0.06229 | 0.06229 | 0.0 | 0.03 Output | 0.0001287 | 0.0001287 | 0.0001287 | 0.0 | 0.00 Modify | 0.28071 | 0.28071 | 0.28071 | 0.0 | 0.13 Other | | 0.04432 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151058327336, Press = 1.32222527265503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8418.394 -8418.394 -8488.0862 -8488.0862 269.71634 269.71634 23792.096 23792.096 -1182.0951 -1182.0951 80000 -8416.9826 -8416.9826 -8489.1101 -8489.1101 279.14087 279.14087 23772.504 23772.504 46.406367 46.406367 Loop time of 273.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 76.024 hours/ns, 3.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.23 | 273.23 | 273.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072739 | 0.072739 | 0.072739 | 0.0 | 0.03 Output | 0.00021352 | 0.00021352 | 0.00021352 | 0.0 | 0.00 Modify | 0.33212 | 0.33212 | 0.33212 | 0.0 | 0.12 Other | | 0.048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239030.0 ave 239030 max 239030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239030 Ave neighs/atom = 119.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197592413923, Press = 0.643008976194677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8416.9826 -8416.9826 -8489.1101 -8489.1101 279.14087 279.14087 23772.504 23772.504 46.406367 46.406367 81000 -8419.8381 -8419.8381 -8488.884 -8488.884 267.21463 267.21463 23743.008 23743.008 2004.1398 2004.1398 Loop time of 248.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.348 ns/day, 69.006 hours/ns, 4.025 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.99 | 247.99 | 247.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0799 | 0.0799 | 0.0799 | 0.0 | 0.03 Output | 0.00030006 | 0.00030006 | 0.00030006 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.12 Other | | 0.04697 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19177552523, Press = 1.34961342761353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8419.8381 -8419.8381 -8488.884 -8488.884 267.21463 267.21463 23743.008 23743.008 2004.1398 2004.1398 82000 -8418.6278 -8418.6278 -8487.5365 -8487.5365 266.68386 266.68386 23792.695 23792.695 -1218.1124 -1218.1124 Loop time of 201.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.108 hours/ns, 4.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.63 | 201.63 | 201.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057876 | 0.057876 | 0.057876 | 0.0 | 0.03 Output | 0.00015459 | 0.00015459 | 0.00015459 | 0.0 | 0.00 Modify | 0.25757 | 0.25757 | 0.25757 | 0.0 | 0.13 Other | | 0.04165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240004.0 ave 240004 max 240004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240004 Ave neighs/atom = 120.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206058126571, Press = 2.38822391660329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8418.6278 -8418.6278 -8487.5365 -8487.5365 266.68386 266.68386 23792.695 23792.695 -1218.1124 -1218.1124 83000 -8417.6617 -8417.6617 -8488.3549 -8488.3549 273.58985 273.58985 23812.357 23812.357 -2599.9071 -2599.9071 Loop time of 261.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.551 hours/ns, 3.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.75 | 260.75 | 260.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069293 | 0.069293 | 0.069293 | 0.0 | 0.03 Output | 0.0001048 | 0.0001048 | 0.0001048 | 0.0 | 0.00 Modify | 0.32034 | 0.32034 | 0.32034 | 0.0 | 0.12 Other | | 0.04702 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239158.0 ave 239158 max 239158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239158 Ave neighs/atom = 119.57900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188599120528, Press = 0.616018741661727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8417.6617 -8417.6617 -8488.3549 -8488.3549 273.58985 273.58985 23812.357 23812.357 -2599.9071 -2599.9071 84000 -8421.7931 -8421.7931 -8491.3578 -8491.3578 269.22241 269.22241 23755.608 23755.608 849.07166 849.07166 Loop time of 193.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.736 hours/ns, 5.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.11 | 193.11 | 193.11 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056527 | 0.056527 | 0.056527 | 0.0 | 0.03 Output | 9.7489e-05 | 9.7489e-05 | 9.7489e-05 | 0.0 | 0.00 Modify | 0.24703 | 0.24703 | 0.24703 | 0.0 | 0.13 Other | | 0.04075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238652.0 ave 238652 max 238652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238652 Ave neighs/atom = 119.32600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.168296343293, Press = 0.914055346816548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8421.7931 -8421.7931 -8491.3578 -8491.3578 269.22241 269.22241 23755.608 23755.608 849.07166 849.07166 85000 -8418.7197 -8418.7197 -8490.558 -8490.558 278.02147 278.02147 23765.578 23765.578 367.31281 367.31281 Loop time of 204.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.812 hours/ns, 4.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.16 | 204.16 | 204.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059429 | 0.059429 | 0.059429 | 0.0 | 0.03 Output | 0.00016667 | 0.00016667 | 0.00016667 | 0.0 | 0.00 Modify | 0.2605 | 0.2605 | 0.2605 | 0.0 | 0.13 Other | | 0.04231 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144925917073, Press = 1.42165760257656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8418.7197 -8418.7197 -8490.558 -8490.558 278.02147 278.02147 23765.578 23765.578 367.31281 367.31281 86000 -8420.6638 -8420.6638 -8491.296 -8491.296 273.35378 273.35378 23786.739 23786.739 -1224.7814 -1224.7814 Loop time of 181.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.475 ns/day, 50.530 hours/ns, 5.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.59 | 181.59 | 181.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052033 | 0.052033 | 0.052033 | 0.0 | 0.03 Output | 0.00017266 | 0.00017266 | 0.00017266 | 0.0 | 0.00 Modify | 0.2309 | 0.2309 | 0.2309 | 0.0 | 0.13 Other | | 0.03783 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239152.0 ave 239152 max 239152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239152 Ave neighs/atom = 119.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139087414576, Press = 1.26984070252428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8420.6638 -8420.6638 -8491.296 -8491.296 273.35378 273.35378 23786.739 23786.739 -1224.7814 -1224.7814 87000 -8418.4947 -8418.4947 -8489.1812 -8489.1812 273.56399 273.56399 23787.884 23787.884 -950.63168 -950.63168 Loop time of 212.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.407 ns/day, 58.995 hours/ns, 4.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.01 | 212.01 | 212.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.03 Output | 0.00010708 | 0.00010708 | 0.00010708 | 0.0 | 0.00 Modify | 0.2672 | 0.2672 | 0.2672 | 0.0 | 0.13 Other | | 0.04234 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238862.0 ave 238862 max 238862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238862 Ave neighs/atom = 119.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.138098664804, Press = 0.363413598853281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8418.4947 -8418.4947 -8489.1812 -8489.1812 273.56399 273.56399 23787.884 23787.884 -950.63168 -950.63168 88000 -8419.6028 -8419.6028 -8490.4825 -8490.4825 274.31193 274.31193 23726.516 23726.516 3085.0768 3085.0768 Loop time of 228.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.446 hours/ns, 4.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.01 | 228.01 | 228.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063358 | 0.063358 | 0.063358 | 0.0 | 0.03 Output | 0.00018343 | 0.00018343 | 0.00018343 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 0.13 Other | | 0.04454 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239032.0 ave 239032 max 239032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239032 Ave neighs/atom = 119.51600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.147655133187, Press = 0.836679171366444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8419.6028 -8419.6028 -8490.4825 -8490.4825 274.31193 274.31193 23726.516 23726.516 3085.0768 3085.0768 89000 -8417.5067 -8417.5067 -8489.647 -8489.647 279.19063 279.19063 23764.541 23764.541 602.45009 602.45009 Loop time of 197.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.925 hours/ns, 5.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.38 | 197.38 | 197.38 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057526 | 0.057526 | 0.057526 | 0.0 | 0.03 Output | 0.00010217 | 0.00010217 | 0.00010217 | 0.0 | 0.00 Modify | 0.25366 | 0.25366 | 0.25366 | 0.0 | 0.13 Other | | 0.04106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240124.0 ave 240124 max 240124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240124 Ave neighs/atom = 120.06200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.136622484696, Press = 1.9119308220677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8417.5067 -8417.5067 -8489.647 -8489.647 279.19063 279.19063 23764.541 23764.541 602.45009 602.45009 90000 -8422.4629 -8422.4629 -8491.3259 -8491.3259 266.50703 266.50703 23786.764 23786.764 -1267.5196 -1267.5196 Loop time of 210.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.476 hours/ns, 4.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.15 | 210.15 | 210.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 0.03 Output | 0.00013993 | 0.00013993 | 0.00013993 | 0.0 | 0.00 Modify | 0.26318 | 0.26318 | 0.26318 | 0.0 | 0.13 Other | | 0.04216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239570.0 ave 239570 max 239570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239570 Ave neighs/atom = 119.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108441271943, Press = 1.13630718047749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8422.4629 -8422.4629 -8491.3259 -8491.3259 266.50703 266.50703 23786.764 23786.764 -1267.5196 -1267.5196 91000 -8418.7093 -8418.7093 -8489.6122 -8489.6122 274.40145 274.40145 23776.043 23776.043 -291.58587 -291.58587 Loop time of 217.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.397 ns/day, 60.525 hours/ns, 4.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.51 | 217.51 | 217.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.03 Output | 0.00010829 | 0.00010829 | 0.00010829 | 0.0 | 0.00 Modify | 0.27224 | 0.27224 | 0.27224 | 0.0 | 0.12 Other | | 0.04395 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238990.0 ave 238990 max 238990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238990 Ave neighs/atom = 119.49500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.099384300176, Press = 0.906306463818835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8418.7093 -8418.7093 -8489.6122 -8489.6122 274.40145 274.40145 23776.043 23776.043 -291.58587 -291.58587 92000 -8415.6908 -8415.6908 -8487.5481 -8487.5481 278.09505 278.09505 23776.212 23776.212 83.494151 83.494151 Loop time of 185.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.412 hours/ns, 5.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.76 | 184.76 | 184.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 0.03 Output | 0.00014013 | 0.00014013 | 0.00014013 | 0.0 | 0.00 Modify | 0.23691 | 0.23691 | 0.23691 | 0.0 | 0.13 Other | | 0.03907 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239274.0 ave 239274 max 239274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239274 Ave neighs/atom = 119.63700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100691230194, Press = 0.893411847260002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8415.6908 -8415.6908 -8487.5481 -8487.5481 278.09505 278.09505 23776.212 23776.212 83.494151 83.494151 93000 -8420.0807 -8420.0807 -8491.2352 -8491.2352 275.37505 275.37505 23768.127 23768.127 37.189068 37.189068 Loop time of 155.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.319 hours/ns, 6.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.68 | 155.68 | 155.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042214 | 0.042214 | 0.042214 | 0.0 | 0.03 Output | 9.4656e-05 | 9.4656e-05 | 9.4656e-05 | 0.0 | 0.00 Modify | 0.19835 | 0.19835 | 0.19835 | 0.0 | 0.13 Other | | 0.03034 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239138.0 ave 239138 max 239138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239138 Ave neighs/atom = 119.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120807862509, Press = 0.880311347588729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8420.0807 -8420.0807 -8491.2352 -8491.2352 275.37505 275.37505 23768.127 23768.127 37.189068 37.189068 94000 -8414.4138 -8414.4138 -8485.0796 -8485.0796 273.48417 273.48417 23769.562 23769.562 801.03125 801.03125 Loop time of 143.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.741 hours/ns, 6.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.82 | 142.82 | 142.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.03 Output | 9.2862e-05 | 9.2862e-05 | 9.2862e-05 | 0.0 | 0.00 Modify | 0.18081 | 0.18081 | 0.18081 | 0.0 | 0.13 Other | | 0.02847 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239380.0 ave 239380 max 239380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239380 Ave neighs/atom = 119.69000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145735061058, Press = 0.999771423514891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8414.4138 -8414.4138 -8485.0796 -8485.0796 273.48417 273.48417 23769.562 23769.562 801.03125 801.03125 95000 -8420.9592 -8420.9592 -8489.7308 -8489.7308 266.15296 266.15296 23784.285 23784.285 -917.80339 -917.80339 Loop time of 142.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.579 hours/ns, 7.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.24 | 142.24 | 142.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 0.03 Output | 9.7585e-05 | 9.7585e-05 | 9.7585e-05 | 0.0 | 0.00 Modify | 0.18136 | 0.18136 | 0.18136 | 0.0 | 0.13 Other | | 0.02886 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239736.0 ave 239736 max 239736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239736 Ave neighs/atom = 119.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156073719956, Press = 1.12920693082288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8420.9592 -8420.9592 -8489.7308 -8489.7308 266.15296 266.15296 23784.285 23784.285 -917.80339 -917.80339 96000 -8416.7745 -8416.7745 -8488.3981 -8488.3981 277.19085 277.19085 23792.983 23792.983 -1176.6741 -1176.6741 Loop time of 150.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.894 hours/ns, 6.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.56 | 150.56 | 150.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.03 Output | 9.7822e-05 | 9.7822e-05 | 9.7822e-05 | 0.0 | 0.00 Modify | 0.19021 | 0.19021 | 0.19021 | 0.0 | 0.13 Other | | 0.02961 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239262.0 ave 239262 max 239262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239262 Ave neighs/atom = 119.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.158569416868, Press = 0.480322723893092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8416.7745 -8416.7745 -8488.3981 -8488.3981 277.19085 277.19085 23792.983 23792.983 -1176.6741 -1176.6741 97000 -8420.6945 -8420.6945 -8489.6708 -8489.6708 266.94531 266.94531 23736.602 23736.602 2406.5007 2406.5007 Loop time of 153.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.557 hours/ns, 6.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.94 | 152.94 | 152.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042251 | 0.042251 | 0.042251 | 0.0 | 0.03 Output | 9.8881e-05 | 9.8881e-05 | 9.8881e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.13 Other | | 0.03062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238994.0 ave 238994 max 238994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238994 Ave neighs/atom = 119.49700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152847831396, Press = 0.586009556535082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8420.6945 -8420.6945 -8489.6708 -8489.6708 266.94531 266.94531 23736.602 23736.602 2406.5007 2406.5007 98000 -8417.7883 -8417.7883 -8488.3694 -8488.3694 273.15618 273.15618 23749.656 23749.656 1700.8325 1700.8325 Loop time of 173.672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.242 hours/ns, 5.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.37 | 173.37 | 173.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 0.03 Output | 0.00022136 | 0.00022136 | 0.00022136 | 0.0 | 0.00 Modify | 0.2208 | 0.2208 | 0.2208 | 0.0 | 0.13 Other | | 0.03449 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240078.0 ave 240078 max 240078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240078 Ave neighs/atom = 120.03900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131650648624, Press = 1.68421086485114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8417.7883 -8417.7883 -8488.3694 -8488.3694 273.15618 273.15618 23749.656 23749.656 1700.8325 1700.8325 99000 -8420.1246 -8420.1246 -8489.1463 -8489.1463 267.12106 267.12106 23798.016 23798.016 -1868.6456 -1868.6456 Loop time of 142.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.528 hours/ns, 7.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.05 | 142.05 | 142.05 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038991 | 0.038991 | 0.038991 | 0.0 | 0.03 Output | 9.8241e-05 | 9.8241e-05 | 9.8241e-05 | 0.0 | 0.00 Modify | 0.18105 | 0.18105 | 0.18105 | 0.0 | 0.13 Other | | 0.02868 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239782.0 ave 239782 max 239782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239782 Ave neighs/atom = 119.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115067164068, Press = 1.08746767045081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8420.1246 -8420.1246 -8489.1463 -8489.1463 267.12106 267.12106 23798.016 23798.016 -1868.6456 -1868.6456 100000 -8421.087 -8421.087 -8490.2794 -8490.2794 267.78176 267.78176 23774.616 23774.616 -359.90482 -359.90482 Loop time of 172.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.887 hours/ns, 5.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.09 | 172.09 | 172.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047149 | 0.047149 | 0.047149 | 0.0 | 0.03 Output | 0.00015198 | 0.00015198 | 0.00015198 | 0.0 | 0.00 Modify | 0.21926 | 0.21926 | 0.21926 | 0.0 | 0.13 Other | | 0.03508 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238970.0 ave 238970 max 238970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238970 Ave neighs/atom = 119.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120845222485, Press = 0.672980851575169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8421.087 -8421.087 -8490.2794 -8490.2794 267.78176 267.78176 23774.616 23774.616 -359.90482 -359.90482 101000 -8419.8144 -8419.8144 -8490.6417 -8490.6417 274.109 274.109 23765.693 23765.693 341.99097 341.99097 Loop time of 214.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.403 ns/day, 59.590 hours/ns, 4.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.15 | 214.15 | 214.15 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062622 | 0.062622 | 0.062622 | 0.0 | 0.03 Output | 0.00024752 | 0.00024752 | 0.00024752 | 0.0 | 0.00 Modify | 0.27075 | 0.27075 | 0.27075 | 0.0 | 0.13 Other | | 0.04304 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239156.0 ave 239156 max 239156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239156 Ave neighs/atom = 119.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111547575372, Press = 0.781305575326197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8419.8144 -8419.8144 -8490.6417 -8490.6417 274.109 274.109 23765.693 23765.693 341.99097 341.99097 102000 -8417.9069 -8417.9069 -8488.6804 -8488.6804 273.90082 273.90082 23764.128 23764.128 690.54223 690.54223 Loop time of 223.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.387 ns/day, 62.063 hours/ns, 4.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.04 | 223.04 | 223.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063557 | 0.063557 | 0.063557 | 0.0 | 0.03 Output | 9.9856e-05 | 9.9856e-05 | 9.9856e-05 | 0.0 | 0.00 Modify | 0.27819 | 0.27819 | 0.27819 | 0.0 | 0.12 Other | | 0.04381 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239242.0 ave 239242 max 239242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239242 Ave neighs/atom = 119.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101030598008, Press = 0.986835568015189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8417.9069 -8417.9069 -8488.6804 -8488.6804 273.90082 273.90082 23764.128 23764.128 690.54223 690.54223 103000 -8420.7773 -8420.7773 -8490.9131 -8490.9131 271.43276 271.43276 23789.135 23789.135 -1443.2575 -1443.2575 Loop time of 217.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.397 ns/day, 60.431 hours/ns, 4.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.18 | 217.18 | 217.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.03 Output | 0.00014623 | 0.00014623 | 0.00014623 | 0.0 | 0.00 Modify | 0.2689 | 0.2689 | 0.2689 | 0.0 | 0.12 Other | | 0.04258 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.088898644491, Press = 1.18408100772381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8420.7773 -8420.7773 -8490.9131 -8490.9131 271.43276 271.43276 23789.135 23789.135 -1443.2575 -1443.2575 104000 -8416.3669 -8416.3669 -8486.8164 -8486.8164 272.64675 272.64675 23802.065 23802.065 -1647.5278 -1647.5278 Loop time of 198.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.081 hours/ns, 5.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.94 | 197.94 | 197.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056467 | 0.056467 | 0.056467 | 0.0 | 0.03 Output | 7.831e-05 | 7.831e-05 | 7.831e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 0.13 Other | | 0.04116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238996.0 ave 238996 max 238996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238996 Ave neighs/atom = 119.49800 Neighbor list builds = 0 Dangerous builds = 0 23772.0584340915 LAMMPS calculation completed 700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579236109316, Press = -0.552010832125717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8387.2834 -8387.2834 -8473.3963 -8473.3963 333.26582 333.26582 23826.888 23826.888 -852.49507 -852.49507 105000 -8387.164 -8387.164 -8472.5063 -8472.5063 330.28367 330.28367 23813.951 23813.951 374.04276 374.04276 Loop time of 131.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.456 hours/ns, 7.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.01 | 131.01 | 131.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 0.03 Output | 8.9561e-05 | 8.9561e-05 | 8.9561e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.13 Other | | 0.02735 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239288.0 ave 239288 max 239288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239288 Ave neighs/atom = 119.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.598142253753, Press = -0.36575488254418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8387.164 -8387.164 -8472.5063 -8472.5063 330.28367 330.28367 23813.951 23813.951 374.04276 374.04276 106000 -8390.9433 -8390.9433 -8475.8071 -8475.8071 328.43156 328.43156 23814.509 23814.509 -202.54364 -202.54364 Loop time of 138.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.593 hours/ns, 7.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.69 | 138.69 | 138.69 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 0.03 Output | 9.4043e-05 | 9.4043e-05 | 9.4043e-05 | 0.0 | 0.00 Modify | 0.17691 | 0.17691 | 0.17691 | 0.0 | 0.13 Other | | 0.02946 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239570.0 ave 239570 max 239570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239570 Ave neighs/atom = 119.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.617485838184, Press = -0.559907840351164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8390.9433 -8390.9433 -8475.8071 -8475.8071 328.43156 328.43156 23814.509 23814.509 -202.54364 -202.54364 107000 -8386.6691 -8386.6691 -8473.4752 -8473.4752 335.94867 335.94867 23833.998 23833.998 -1111.5929 -1111.5929 Loop time of 130.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.218 hours/ns, 7.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.16 | 130.16 | 130.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 0.03 Output | 0.00010404 | 0.00010404 | 0.00010404 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.13 Other | | 0.02669 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239166.0 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 119.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.607517138199, Press = -0.331911901100751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8386.6691 -8386.6691 -8473.4752 -8473.4752 335.94867 335.94867 23833.998 23833.998 -1111.5929 -1111.5929 108000 -8388.7937 -8388.7937 -8472.7527 -8472.7527 324.92986 324.92986 23786.808 23786.808 2004.7492 2004.7492 Loop time of 132.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.836 hours/ns, 7.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.38 | 132.38 | 132.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036086 | 0.036086 | 0.036086 | 0.0 | 0.03 Output | 9.3986e-05 | 9.3986e-05 | 9.3986e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.13 Other | | 0.02744 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239090.0 ave 239090 max 239090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239090 Ave neighs/atom = 119.54500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.594738823773, Press = -0.0121235792206965 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8388.7937 -8388.7937 -8472.7527 -8472.7527 324.92986 324.92986 23786.808 23786.808 2004.7492 2004.7492 109000 -8385.8122 -8385.8122 -8471.7726 -8471.7726 332.67574 332.67574 23810.008 23810.008 725.5818 725.5818 Loop time of 133.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.011 hours/ns, 7.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.01 | 133.01 | 133.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036336 | 0.036336 | 0.036336 | 0.0 | 0.03 Output | 8.8235e-05 | 8.8235e-05 | 8.8235e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 0.13 Other | | 0.02742 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240014.0 ave 240014 max 240014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240014 Ave neighs/atom = 120.00700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.599549956724, Press = -1.15570733192196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8385.8122 -8385.8122 -8471.7726 -8471.7726 332.67574 332.67574 23810.008 23810.008 725.5818 725.5818 110000 -8390.0935 -8390.0935 -8474.0069 -8474.0069 324.75356 324.75356 23846.694 23846.694 -2273.3689 -2273.3689 Loop time of 131.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.412 hours/ns, 7.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.86 | 130.86 | 130.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.03 Output | 9.2556e-05 | 9.2556e-05 | 9.2556e-05 | 0.0 | 0.00 Modify | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.13 Other | | 0.02625 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239754.0 ave 239754 max 239754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239754 Ave neighs/atom = 119.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579448531113, Press = -0.431893733648988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8390.0935 -8390.0935 -8474.0069 -8474.0069 324.75356 324.75356 23846.694 23846.694 -2273.3689 -2273.3689 111000 -8386.6672 -8386.6672 -8474.0567 -8474.0567 338.20629 338.20629 23794.987 23794.987 1379.563 1379.563 Loop time of 140.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.092 hours/ns, 7.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.48 | 140.48 | 140.48 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040504 | 0.040504 | 0.040504 | 0.0 | 0.03 Output | 9.1943e-05 | 9.1943e-05 | 9.1943e-05 | 0.0 | 0.00 Modify | 0.17907 | 0.17907 | 0.17907 | 0.0 | 0.13 Other | | 0.0299 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238744.0 ave 238744 max 238744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238744 Ave neighs/atom = 119.37200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.564625996176, Press = 0.188916631816564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8386.6672 -8386.6672 -8474.0567 -8474.0567 338.20629 338.20629 23794.987 23794.987 1379.563 1379.563 112000 -8388.6729 -8388.6729 -8475.1318 -8475.1318 334.60463 334.60463 23777.731 23777.731 2402.6128 2402.6128 Loop time of 133.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.145 hours/ns, 7.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.49 | 133.49 | 133.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 0.03 Output | 0.00011725 | 0.00011725 | 0.00011725 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.13 Other | | 0.02857 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239808.0 ave 239808 max 239808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239808 Ave neighs/atom = 119.90400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.567909872452, Press = -1.5175093974391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8388.6729 -8388.6729 -8475.1318 -8475.1318 334.60463 334.60463 23777.731 23777.731 2402.6128 2402.6128 113000 -8383.0464 -8383.0464 -8472.27 -8472.27 345.30474 345.30474 23865.124 23865.124 -3121.3793 -3121.3793 Loop time of 134.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.269 hours/ns, 7.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.93 | 133.93 | 133.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036216 | 0.036216 | 0.036216 | 0.0 | 0.03 Output | 0.00010113 | 0.00010113 | 0.00010113 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.13 Other | | 0.02726 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239960.0 ave 239960 max 239960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239960 Ave neighs/atom = 119.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.592056922285, Press = -0.470675118858171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8383.0464 -8383.0464 -8472.27 -8472.27 345.30474 345.30474 23865.124 23865.124 -3121.3793 -3121.3793 114000 -8389.8812 -8389.8812 -8474.8468 -8474.8468 328.82571 328.82571 23801.042 23801.042 787.5232 787.5232 Loop time of 132.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.943 hours/ns, 7.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.76 | 132.76 | 132.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.03 Output | 9.3227e-05 | 9.3227e-05 | 9.3227e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.13 Other | | 0.0282 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238798.0 ave 238798 max 238798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238798 Ave neighs/atom = 119.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612110173858, Press = 0.0061947579240309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8389.8812 -8389.8812 -8474.8468 -8474.8468 328.82571 328.82571 23801.042 23801.042 787.5232 787.5232 115000 -8387.1689 -8387.1689 -8472.6362 -8472.6362 330.76736 330.76736 23805.252 23805.252 880.50987 880.50987 Loop time of 130.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.384 hours/ns, 7.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.75 | 130.75 | 130.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 0.03 Output | 9.1377e-05 | 9.1377e-05 | 9.1377e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.13 Other | | 0.02727 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239690.0 ave 239690 max 239690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239690 Ave neighs/atom = 119.84500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.617374552225, Press = -0.737852121205854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8387.1689 -8387.1689 -8472.6362 -8472.6362 330.76736 330.76736 23805.252 23805.252 880.50987 880.50987 116000 -8387.9486 -8387.9486 -8472.5954 -8472.5954 327.59198 327.59198 23850.703 23850.703 -2244.0532 -2244.0532 Loop time of 131.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.570 hours/ns, 7.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.42 | 131.42 | 131.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 0.03 Output | 9.3685e-05 | 9.3685e-05 | 9.3685e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.13 Other | | 0.02816 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239594.0 ave 239594 max 239594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239594 Ave neighs/atom = 119.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.593424141214, Press = -0.560289868973442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8387.9486 -8387.9486 -8472.5954 -8472.5954 327.59198 327.59198 23850.703 23850.703 -2244.0532 -2244.0532 117000 -8390.0614 -8390.0614 -8475.6399 -8475.6399 331.1979 331.1979 23788.571 23788.571 1743.4634 1743.4634 Loop time of 130.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.184 hours/ns, 7.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.04 | 130.04 | 130.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 0.03 Output | 0.00035204 | 0.00035204 | 0.00035204 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.12 Other | | 0.02735 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238786.0 ave 238786 max 238786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238786 Ave neighs/atom = 119.39300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590647893673, Press = 0.773328435426412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8390.0614 -8390.0614 -8475.6399 -8475.6399 331.1979 331.1979 23788.571 23788.571 1743.4634 1743.4634 118000 -8388.9289 -8388.9289 -8474.911 -8474.911 332.7593 332.7593 23778.243 23778.243 2496.13 2496.13 Loop time of 141.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.236 hours/ns, 7.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141 | 141 | 141 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 0.03 Output | 8.7512e-05 | 8.7512e-05 | 8.7512e-05 | 0.0 | 0.00 Modify | 0.17975 | 0.17975 | 0.17975 | 0.0 | 0.13 Other | | 0.02884 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239468.0 ave 239468 max 239468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239468 Ave neighs/atom = 119.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.559024853896, Press = -0.968829918654813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8388.9289 -8388.9289 -8474.911 -8474.911 332.7593 332.7593 23778.243 23778.243 2496.13 2496.13 119000 -8387.4322 -8387.4322 -8474.367 -8474.367 336.44687 336.44687 23839.152 23839.152 -1642.4511 -1642.4511 Loop time of 131.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.589 hours/ns, 7.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.49 | 131.49 | 131.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 0.03 Output | 9.0544e-05 | 9.0544e-05 | 9.0544e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.13 Other | | 0.0272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240112.0 ave 240112 max 240112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240112 Ave neighs/atom = 120.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.57068110395, Press = -0.48498399895797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8387.4322 -8387.4322 -8474.367 -8474.367 336.44687 336.44687 23839.152 23839.152 -1642.4511 -1642.4511 120000 -8389.6265 -8389.6265 -8475.6337 -8475.6337 332.85667 332.85667 23802.762 23802.762 703.42903 703.42903 Loop time of 135.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.506 hours/ns, 7.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.79 | 134.79 | 134.79 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037069 | 0.037069 | 0.037069 | 0.0 | 0.03 Output | 9.5999e-05 | 9.5999e-05 | 9.5999e-05 | 0.0 | 0.00 Modify | 0.17124 | 0.17124 | 0.17124 | 0.0 | 0.13 Other | | 0.02759 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239020.0 ave 239020 max 239020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239020 Ave neighs/atom = 119.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569752727493, Press = -0.0237661640553194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8389.6265 -8389.6265 -8475.6337 -8475.6337 332.85667 332.85667 23802.762 23802.762 703.42903 703.42903 121000 -8387.0451 -8387.0451 -8474.071 -8474.071 336.79945 336.79945 23807.966 23807.966 516.04113 516.04113 Loop time of 131.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.478 hours/ns, 7.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.09 | 131.09 | 131.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.03 Output | 9.4132e-05 | 9.4132e-05 | 9.4132e-05 | 0.0 | 0.00 Modify | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.13 Other | | 0.02636 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239496.0 ave 239496 max 239496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239496 Ave neighs/atom = 119.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570301348057, Press = -0.644799858292443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8387.0451 -8387.0451 -8474.071 -8474.071 336.79945 336.79945 23807.966 23807.966 516.04113 516.04113 122000 -8387.4887 -8387.4887 -8475.6694 -8475.6694 341.26871 341.26871 23859.504 23859.504 -3155.4473 -3155.4473 Loop time of 131.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.456 hours/ns, 7.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.01 | 131.01 | 131.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.03 Output | 9.8918e-05 | 9.8918e-05 | 9.8918e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 0.13 Other | | 0.02695 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239534.0 ave 239534 max 239534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239534 Ave neighs/atom = 119.76700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.588034720337, Press = -0.163110808147876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8387.4887 -8387.4887 -8475.6694 -8475.6694 341.26871 341.26871 23859.504 23859.504 -3155.4473 -3155.4473 123000 -8387.0074 -8387.0074 -8473.5761 -8473.5761 335.02985 335.02985 23775.288 23775.288 2853.3177 2853.3177 Loop time of 129.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.962 hours/ns, 7.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.25 | 129.25 | 129.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034717 | 0.034717 | 0.034717 | 0.0 | 0.03 Output | 8.7369e-05 | 8.7369e-05 | 8.7369e-05 | 0.0 | 0.00 Modify | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.12 Other | | 0.02351 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238658.0 ave 238658 max 238658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238658 Ave neighs/atom = 119.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.622896038715, Press = 0.340070653239686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8387.0074 -8387.0074 -8473.5761 -8473.5761 335.02985 335.02985 23775.288 23775.288 2853.3177 2853.3177 124000 -8388.6742 -8388.6742 -8473.2971 -8473.2971 327.49931 327.49931 23801.285 23801.285 967.81029 967.81029 Loop time of 131.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.532 hours/ns, 7.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.29 | 131.29 | 131.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 0.03 Output | 8.9767e-05 | 8.9767e-05 | 8.9767e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.12 Other | | 0.02535 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240190.0 ave 240190 max 240190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240190 Ave neighs/atom = 120.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629639694088, Press = -0.825669377293819 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8388.6742 -8388.6742 -8473.2971 -8473.2971 327.49931 327.49931 23801.285 23801.285 967.81029 967.81029 125000 -8387.409 -8387.409 -8474.5754 -8474.5754 337.34292 337.34292 23852.049 23852.049 -2540.0799 -2540.0799 Loop time of 131.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.610 hours/ns, 7.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.56 | 131.56 | 131.56 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 0.03 Output | 9.2834e-05 | 9.2834e-05 | 9.2834e-05 | 0.0 | 0.00 Modify | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.13 Other | | 0.02702 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239776.0 ave 239776 max 239776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239776 Ave neighs/atom = 119.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637772032099, Press = -0.360062400638289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8387.409 -8387.409 -8474.5754 -8474.5754 337.34292 337.34292 23852.049 23852.049 -2540.0799 -2540.0799 126000 -8387.223 -8387.223 -8473.0844 -8473.0844 332.29263 332.29263 23799.125 23799.125 1292.6865 1292.6865 Loop time of 133.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.035 hours/ns, 7.500 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.1 | 133.1 | 133.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.03 Output | 8.9794e-05 | 8.9794e-05 | 8.9794e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.12 Other | | 0.0249 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238588.0 ave 238588 max 238588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238588 Ave neighs/atom = 119.29400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.643827341139, Press = 0.140842585819368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8387.223 -8387.223 -8473.0844 -8473.0844 332.29263 332.29263 23799.125 23799.125 1292.6865 1292.6865 127000 -8387.0639 -8387.0639 -8471.5572 -8471.5572 326.99803 326.99803 23799.409 23799.409 1362.6355 1362.6355 Loop time of 140.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.068 hours/ns, 7.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.4 | 140.4 | 140.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037424 | 0.037424 | 0.037424 | 0.0 | 0.03 Output | 0.00010477 | 0.00010477 | 0.00010477 | 0.0 | 0.00 Modify | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.13 Other | | 0.02654 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676583749327, Press = -0.715949217698099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8387.0639 -8387.0639 -8471.5572 -8471.5572 326.99803 326.99803 23799.409 23799.409 1362.6355 1362.6355 128000 -8386.8681 -8386.8681 -8471.6495 -8471.6495 328.11283 328.11283 23860.945 23860.945 -2877.1249 -2877.1249 Loop time of 144.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.251 hours/ns, 6.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.65 | 144.65 | 144.65 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039738 | 0.039738 | 0.039738 | 0.0 | 0.03 Output | 9.8709e-05 | 9.8709e-05 | 9.8709e-05 | 0.0 | 0.00 Modify | 0.1859 | 0.1859 | 0.1859 | 0.0 | 0.13 Other | | 0.02899 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239856.0 ave 239856 max 239856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239856 Ave neighs/atom = 119.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682906257157, Press = -0.287474523650224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8386.8681 -8386.8681 -8471.6495 -8471.6495 328.11283 328.11283 23860.945 23860.945 -2877.1249 -2877.1249 129000 -8387.8983 -8387.8983 -8474.0674 -8474.0674 333.4831 333.4831 23790.892 23790.892 1704.1936 1704.1936 Loop time of 155.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.147 hours/ns, 6.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.05 | 155.05 | 155.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 0.03 Output | 0.00010339 | 0.00010339 | 0.00010339 | 0.0 | 0.00 Modify | 0.19952 | 0.19952 | 0.19952 | 0.0 | 0.13 Other | | 0.03133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238928.0 ave 238928 max 238928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238928 Ave neighs/atom = 119.46400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701193326914, Press = 0.3477313296786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8387.8983 -8387.8983 -8474.0674 -8474.0674 333.4831 333.4831 23790.892 23790.892 1704.1936 1704.1936 130000 -8390.3188 -8390.3188 -8476.1132 -8476.1132 332.03315 332.03315 23799.908 23799.908 883.7199 883.7199 Loop time of 154.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.010 hours/ns, 6.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.57 | 154.57 | 154.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042297 | 0.042297 | 0.042297 | 0.0 | 0.03 Output | 0.00010754 | 0.00010754 | 0.00010754 | 0.0 | 0.00 Modify | 0.19753 | 0.19753 | 0.19753 | 0.0 | 0.13 Other | | 0.03007 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239828.0 ave 239828 max 239828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239828 Ave neighs/atom = 119.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707261575502, Press = -0.693573486821334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8390.3188 -8390.3188 -8476.1132 -8476.1132 332.03315 332.03315 23799.908 23799.908 883.7199 883.7199 131000 -8385.6948 -8385.6948 -8473.7964 -8473.7964 340.96228 340.96228 23838.111 23838.111 -1421.8272 -1421.8272 Loop time of 144.108 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.030 hours/ns, 6.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.86 | 143.86 | 143.86 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.03 Output | 9.9356e-05 | 9.9356e-05 | 9.9356e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 0.13 Other | | 0.02857 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239278.0 ave 239278 max 239278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239278 Ave neighs/atom = 119.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707289628667, Press = -0.262852669909283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8385.6948 -8385.6948 -8473.7964 -8473.7964 340.96228 340.96228 23838.111 23838.111 -1421.8272 -1421.8272 132000 -8390.5863 -8390.5863 -8474.1403 -8474.1403 323.36241 323.36241 23799.384 23799.384 1002.3591 1002.3591 Loop time of 139.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.619 ns/day, 38.748 hours/ns, 7.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.25 | 139.25 | 139.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 0.03 Output | 0.00010534 | 0.00010534 | 0.00010534 | 0.0 | 0.00 Modify | 0.17928 | 0.17928 | 0.17928 | 0.0 | 0.13 Other | | 0.02783 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702778626996, Press = -0.174665520301141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8390.5863 -8390.5863 -8474.1403 -8474.1403 323.36241 323.36241 23799.384 23799.384 1002.3591 1002.3591 133000 -8384.9959 -8384.9959 -8473.2913 -8473.2913 341.71234 341.71234 23817.217 23817.217 87.874048 87.874048 Loop time of 155.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.262 hours/ns, 6.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.47 | 155.47 | 155.47 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.03 Output | 0.00010913 | 0.00010913 | 0.00010913 | 0.0 | 0.00 Modify | 0.19842 | 0.19842 | 0.19842 | 0.0 | 0.13 Other | | 0.03105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707319374367, Press = -0.578113172816542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8384.9959 -8384.9959 -8473.2913 -8473.2913 341.71234 341.71234 23817.217 23817.217 87.874048 87.874048 134000 -8389.67 -8389.67 -8475.9478 -8475.9478 333.90423 333.90423 23861.149 23861.149 -3448.8878 -3448.8878 Loop time of 148.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.310 hours/ns, 6.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.45 | 148.45 | 148.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 0.03 Output | 9.0865e-05 | 9.0865e-05 | 9.0865e-05 | 0.0 | 0.00 Modify | 0.19228 | 0.19228 | 0.19228 | 0.0 | 0.13 Other | | 0.02964 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239230.0 ave 239230 max 239230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239230 Ave neighs/atom = 119.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711772180989, Press = -0.193960039355117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8389.67 -8389.67 -8475.9478 -8475.9478 333.90423 333.90423 23861.149 23861.149 -3448.8878 -3448.8878 135000 -8388.8317 -8388.8317 -8474.9123 -8474.9123 333.14106 333.14106 23772.829 23772.829 2852.4568 2852.4568 Loop time of 128.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.798 hours/ns, 7.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.65 | 128.65 | 128.65 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 0.03 Output | 9.1766e-05 | 9.1766e-05 | 9.1766e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.13 Other | | 0.02675 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238372.0 ave 238372 max 238372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238372 Ave neighs/atom = 119.18600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679896967514, Press = 0.313367347342852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8388.8317 -8388.8317 -8474.9123 -8474.9123 333.14106 333.14106 23772.829 23772.829 2852.4568 2852.4568 136000 -8389.7621 -8389.7621 -8475.4764 -8475.4764 331.7231 331.7231 23804.629 23804.629 559.75382 559.75382 Loop time of 134.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.490 hours/ns, 7.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.73 | 134.73 | 134.73 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037194 | 0.037194 | 0.037194 | 0.0 | 0.03 Output | 9.3974e-05 | 9.3974e-05 | 9.3974e-05 | 0.0 | 0.00 Modify | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.13 Other | | 0.02811 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240078.0 ave 240078 max 240078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240078 Ave neighs/atom = 120.03900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688425691044, Press = -0.748850351174728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8389.7621 -8389.7621 -8475.4764 -8475.4764 331.7231 331.7231 23804.629 23804.629 559.75382 559.75382 137000 -8383.5345 -8383.5345 -8469.9396 -8469.9396 334.39665 334.39665 23844.846 23844.846 -1379.0904 -1379.0904 Loop time of 129.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.941 hours/ns, 7.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.16 | 129.16 | 129.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 0.03 Output | 9.3906e-05 | 9.3906e-05 | 9.3906e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.13 Other | | 0.027 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705820536862, Press = -0.273400048889765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8383.5345 -8383.5345 -8469.9396 -8469.9396 334.39665 334.39665 23844.846 23844.846 -1379.0904 -1379.0904 138000 -8388.8177 -8388.8177 -8473.9046 -8473.9046 329.29519 329.29519 23804.533 23804.533 792.36542 792.36542 Loop time of 130.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.260 hours/ns, 7.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.31 | 130.31 | 130.31 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036256 | 0.036256 | 0.036256 | 0.0 | 0.03 Output | 9.3943e-05 | 9.3943e-05 | 9.3943e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.13 Other | | 0.02691 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239060.0 ave 239060 max 239060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239060 Ave neighs/atom = 119.53000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724437191887, Press = -0.118266084397748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8388.8177 -8388.8177 -8473.9046 -8473.9046 329.29519 329.29519 23804.533 23804.533 792.36542 792.36542 139000 -8384.2577 -8384.2577 -8470.6841 -8470.6841 334.47902 334.47902 23820 23820 139.72604 139.72604 Loop time of 131.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.601 hours/ns, 7.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.53 | 131.53 | 131.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.03 Output | 0.00014761 | 0.00014761 | 0.00014761 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.13 Other | | 0.02727 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74676555914, Press = -0.464989221085129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8384.2577 -8384.2577 -8470.6841 -8470.6841 334.47902 334.47902 23820 23820 139.72604 139.72604 140000 -8387.6374 -8387.6374 -8473.4644 -8473.4644 332.15959 332.15959 23833.307 23833.307 -1208.5339 -1208.5339 Loop time of 197.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.738 hours/ns, 5.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.71 | 196.71 | 196.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055741 | 0.055741 | 0.055741 | 0.0 | 0.03 Output | 0.00010202 | 0.00010202 | 0.00010202 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 0.13 Other | | 0.0408 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239336.0 ave 239336 max 239336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239336 Ave neighs/atom = 119.66800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750156642669, Press = -0.151780556340616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8387.6374 -8387.6374 -8473.4644 -8473.4644 332.15959 332.15959 23833.307 23833.307 -1208.5339 -1208.5339 141000 -8388.9 -8388.9 -8475.371 -8475.371 334.65194 334.65194 23771.97 23771.97 2813.4268 2813.4268 Loop time of 134.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.251 hours/ns, 7.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.87 | 133.87 | 133.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.03 Output | 9.2928e-05 | 9.2928e-05 | 9.2928e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.13 Other | | 0.02887 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239218.0 ave 239218 max 239218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239218 Ave neighs/atom = 119.60900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745307754486, Press = -0.00538533434270283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8388.9 -8388.9 -8475.371 -8475.371 334.65194 334.65194 23771.97 23771.97 2813.4268 2813.4268 142000 -8387.6235 -8387.6235 -8473.2758 -8473.2758 331.48303 331.48303 23815.014 23815.014 6.5353266 6.5353266 Loop time of 217.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.398 ns/day, 60.309 hours/ns, 4.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.75 | 216.75 | 216.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058437 | 0.058437 | 0.058437 | 0.0 | 0.03 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 0.12 Other | | 0.04176 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239984.0 ave 239984 max 239984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239984 Ave neighs/atom = 119.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723861070365, Press = -1.12529097236382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8387.6235 -8387.6235 -8473.2758 -8473.2758 331.48303 331.48303 23815.014 23815.014 6.5353266 6.5353266 143000 -8390.6377 -8390.6377 -8475.7127 -8475.7127 329.24897 329.24897 23842.715 23842.715 -2203.028 -2203.028 Loop time of 263.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.134 hours/ns, 3.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.85 | 262.85 | 262.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 0.03 Output | 0.00015112 | 0.00015112 | 0.00015112 | 0.0 | 0.00 Modify | 0.31695 | 0.31695 | 0.31695 | 0.0 | 0.12 Other | | 0.04842 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239332.0 ave 239332 max 239332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239332 Ave neighs/atom = 119.66600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730952870879, Press = -0.104974126852176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8390.6377 -8390.6377 -8475.7127 -8475.7127 329.24897 329.24897 23842.715 23842.715 -2203.028 -2203.028 144000 -8385.3842 -8385.3842 -8472.1525 -8472.1525 335.80239 335.80239 23804.918 23804.918 1109.6377 1109.6377 Loop time of 214.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.676 hours/ns, 4.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.47 | 214.47 | 214.47 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.03 Output | 0.00010219 | 0.00010219 | 0.00010219 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 0.12 Other | | 0.04131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238756.0 ave 238756 max 238756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238756 Ave neighs/atom = 119.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733645125085, Press = -0.153573177088608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8385.3842 -8385.3842 -8472.1525 -8472.1525 335.80239 335.80239 23804.918 23804.918 1109.6377 1109.6377 145000 -8392.052 -8392.052 -8477.8374 -8477.8374 331.99844 331.99844 23809.799 23809.799 -156.20911 -156.20911 Loop time of 132.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.715 hours/ns, 7.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.94 | 131.94 | 131.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036955 | 0.036955 | 0.036955 | 0.0 | 0.03 Output | 0.00010002 | 0.00010002 | 0.00010002 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.13 Other | | 0.03156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239682.0 ave 239682 max 239682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239682 Ave neighs/atom = 119.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725680159782, Press = -0.495468729653851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8392.052 -8392.052 -8477.8374 -8477.8374 331.99844 331.99844 23809.799 23809.799 -156.20911 -156.20911 146000 -8386.6696 -8386.6696 -8471.9612 -8471.9612 330.08702 330.08702 23835.238 23835.238 -1137.0949 -1137.0949 Loop time of 131.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.454 hours/ns, 7.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.01 | 131.01 | 131.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 0.03 Output | 9.4234e-05 | 9.4234e-05 | 9.4234e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.13 Other | | 0.02799 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239350.0 ave 239350 max 239350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239350 Ave neighs/atom = 119.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713247652776, Press = -0.102140242812344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8386.6696 -8386.6696 -8471.9612 -8471.9612 330.08702 330.08702 23835.238 23835.238 -1137.0949 -1137.0949 147000 -8391.6295 -8391.6295 -8477.5294 -8477.5294 332.44165 332.44165 23775.885 23775.885 2211.5546 2211.5546 Loop time of 132.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.742 hours/ns, 7.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.04 | 132.04 | 132.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036374 | 0.036374 | 0.036374 | 0.0 | 0.03 Output | 9.1342e-05 | 9.1342e-05 | 9.1342e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.13 Other | | 0.02832 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239160.0 ave 239160 max 239160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239160 Ave neighs/atom = 119.58000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709116589525, Press = -0.0419628774809856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8391.6295 -8391.6295 -8477.5294 -8477.5294 332.44165 332.44165 23775.885 23775.885 2211.5546 2211.5546 148000 -8388.0632 -8388.0632 -8472.9313 -8472.9313 328.44862 328.44862 23815.445 23815.445 42.474993 42.474993 Loop time of 131.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.570 hours/ns, 7.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.43 | 131.43 | 131.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035255 | 0.035255 | 0.035255 | 0.0 | 0.03 Output | 9.2576e-05 | 9.2576e-05 | 9.2576e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.12 Other | | 0.0248 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239836.0 ave 239836 max 239836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239836 Ave neighs/atom = 119.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71314959242, Press = -0.895901585752528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8388.0632 -8388.0632 -8472.9313 -8472.9313 328.44862 328.44862 23815.445 23815.445 42.474993 42.474993 149000 -8388.6641 -8388.6641 -8475.1639 -8475.1639 334.76334 334.76334 23849.714 23849.714 -2473.6077 -2473.6077 Loop time of 132.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.710 hours/ns, 7.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.95 | 131.95 | 131.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034354 | 0.034354 | 0.034354 | 0.0 | 0.03 Output | 9.7591e-05 | 9.7591e-05 | 9.7591e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.12 Other | | 0.02111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239444.0 ave 239444 max 239444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239444 Ave neighs/atom = 119.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720597372287, Press = -0.0935585975672159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8388.6641 -8388.6641 -8475.1639 -8475.1639 334.76334 334.76334 23849.714 23849.714 -2473.6077 -2473.6077 150000 -8388.2619 -8388.2619 -8474.309 -8474.309 333.01121 333.01121 23786.769 23786.769 1944.2583 1944.2583 Loop time of 131.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.606 hours/ns, 7.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.56 | 131.56 | 131.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 0.03 Output | 9.3073e-05 | 9.3073e-05 | 9.3073e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.12 Other | | 0.02582 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238800.0 ave 238800 max 238800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238800 Ave neighs/atom = 119.40000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721512675778, Press = 0.0400758229141151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8388.2619 -8388.2619 -8474.309 -8474.309 333.01121 333.01121 23786.769 23786.769 1944.2583 1944.2583 151000 -8387.1784 -8387.1784 -8471.7211 -8471.7211 327.18902 327.18902 23806.044 23806.044 840.22916 840.22916 Loop time of 132.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.935 hours/ns, 7.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.74 | 132.74 | 132.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036285 | 0.036285 | 0.036285 | 0.0 | 0.03 Output | 9.7937e-05 | 9.7937e-05 | 9.7937e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.12 Other | | 0.02588 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702463253066, Press = -0.751980153534381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8387.1784 -8387.1784 -8471.7211 -8471.7211 327.18902 327.18902 23806.044 23806.044 840.22916 840.22916 152000 -8391.0851 -8391.0851 -8476.0959 -8476.0959 329.00057 329.00057 23845.364 23845.364 -2463.9739 -2463.9739 Loop time of 131.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.656 hours/ns, 7.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.75 | 131.75 | 131.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 0.03 Output | 8.6826e-05 | 8.6826e-05 | 8.6826e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.12 Other | | 0.0218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239778.0 ave 239778 max 239778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239778 Ave neighs/atom = 119.88900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698289513583, Press = -0.209105133696702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8391.0851 -8391.0851 -8476.0959 -8476.0959 329.00057 329.00057 23845.364 23845.364 -2463.9739 -2463.9739 153000 -8387.6845 -8387.6845 -8473.6496 -8473.6496 332.69398 332.69398 23796.575 23796.575 1403.486 1403.486 Loop time of 130.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.200 hours/ns, 7.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.1 | 130.1 | 130.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034834 | 0.034834 | 0.034834 | 0.0 | 0.03 Output | 0.00010112 | 0.00010112 | 0.00010112 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.12 Other | | 0.02338 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238748.0 ave 238748 max 238748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238748 Ave neighs/atom = 119.37400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711057851438, Press = 0.0576214920520695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8387.6845 -8387.6845 -8473.6496 -8473.6496 332.69398 332.69398 23796.575 23796.575 1403.486 1403.486 154000 -8384.7296 -8384.7296 -8473.1639 -8473.1639 342.25 342.25 23809.485 23809.485 635.50507 635.50507 Loop time of 132.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.738 hours/ns, 7.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034704 | 0.034704 | 0.034704 | 0.0 | 0.03 Output | 9.3243e-05 | 9.3243e-05 | 9.3243e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.12 Other | | 0.0214 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239806.0 ave 239806 max 239806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239806 Ave neighs/atom = 119.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724599856234, Press = -0.543258246918378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8384.7296 -8384.7296 -8473.1639 -8473.1639 342.25 342.25 23809.485 23809.485 635.50507 635.50507 155000 -8390.3498 -8390.3498 -8476.3635 -8476.3635 332.88179 332.88179 23834.193 23834.193 -1667.3628 -1667.3628 Loop time of 131.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.545 hours/ns, 7.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.35 | 131.35 | 131.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.03 Output | 9.6819e-05 | 9.6819e-05 | 9.6819e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.12 Other | | 0.02133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239388.0 ave 239388 max 239388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239388 Ave neighs/atom = 119.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742160305647, Press = -0.214957344100102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8390.3498 -8390.3498 -8476.3635 -8476.3635 332.88179 332.88179 23834.193 23834.193 -1667.3628 -1667.3628 156000 -8386.4112 -8386.4112 -8474.8517 -8474.8517 342.27371 342.27371 23787.649 23787.649 1904.7445 1904.7445 Loop time of 129.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.894 hours/ns, 7.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.01 | 129.01 | 129.01 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 0.03 Output | 8.7422e-05 | 8.7422e-05 | 8.7422e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.12 Other | | 0.02102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238986.0 ave 238986 max 238986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238986 Ave neighs/atom = 119.49300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747753809255, Press = 0.0710314891608868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8386.4112 -8386.4112 -8474.8517 -8474.8517 342.27371 342.27371 23787.649 23787.649 1904.7445 1904.7445 157000 -8387.926 -8387.926 -8474.6494 -8474.6494 335.62889 335.62889 23800.647 23800.647 835.72515 835.72515 Loop time of 129.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.889 hours/ns, 7.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.99 | 128.99 | 128.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033787 | 0.033787 | 0.033787 | 0.0 | 0.03 Output | 8.419e-05 | 8.419e-05 | 8.419e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.12 Other | | 0.02088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239830.0 ave 239830 max 239830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239830 Ave neighs/atom = 119.91500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753628368826, Press = -1.06695847882651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8387.926 -8387.926 -8474.6494 -8474.6494 335.62889 335.62889 23800.647 23800.647 835.72515 835.72515 158000 -8384.5945 -8384.5945 -8470.9269 -8470.9269 334.11503 334.11503 23860.837 23860.837 -2655.4413 -2655.4413 Loop time of 129.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.929 hours/ns, 7.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.14 | 129.14 | 129.14 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033888 | 0.033888 | 0.033888 | 0.0 | 0.03 Output | 8.9302e-05 | 8.9302e-05 | 8.9302e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.12 Other | | 0.02097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746871829316, Press = -0.113661840705065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8384.5945 -8384.5945 -8470.9269 -8470.9269 334.11503 334.11503 23860.837 23860.837 -2655.4413 -2655.4413 159000 -8393.0249 -8393.0249 -8475.6158 -8475.6158 319.63513 319.63513 23789.439 23789.439 1379.8517 1379.8517 Loop time of 130.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.327 hours/ns, 7.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.56 | 130.56 | 130.56 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 0.03 Output | 8.6636e-05 | 8.6636e-05 | 8.6636e-05 | 0.0 | 0.00 Modify | 0.15671 | 0.15671 | 0.15671 | 0.0 | 0.12 Other | | 0.02272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238670.0 ave 238670 max 238670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238670 Ave neighs/atom = 119.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744970345735, Press = -0.0936142720798671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8393.0249 -8393.0249 -8475.6158 -8475.6158 319.63513 319.63513 23789.439 23789.439 1379.8517 1379.8517 160000 -8386.3158 -8386.3158 -8471.6093 -8471.6093 330.09469 330.09469 23813.815 23813.815 425.39445 425.39445 Loop time of 129.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.087 hours/ns, 7.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.7 | 129.7 | 129.7 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034537 | 0.034537 | 0.034537 | 0.0 | 0.03 Output | 9.2681e-05 | 9.2681e-05 | 9.2681e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.12 Other | | 0.022 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239602.0 ave 239602 max 239602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239602 Ave neighs/atom = 119.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733267467058, Press = -0.508176863586481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8386.3158 -8386.3158 -8471.6093 -8471.6093 330.09469 330.09469 23813.815 23813.815 425.39445 425.39445 161000 -8389.539 -8389.539 -8475.5146 -8475.5146 332.73447 332.73447 23837.793 23837.793 -1832.3302 -1832.3302 Loop time of 132.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.763 hours/ns, 7.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035574 | 0.035574 | 0.035574 | 0.0 | 0.03 Output | 9.286e-05 | 9.286e-05 | 9.286e-05 | 0.0 | 0.00 Modify | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.12 Other | | 0.02442 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726029560854, Press = -0.171289522066814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8389.539 -8389.539 -8475.5146 -8475.5146 332.73447 332.73447 23837.793 23837.793 -1832.3302 -1832.3302 162000 -8385.0542 -8385.0542 -8474.7015 -8474.7015 346.94418 346.94418 23788.036 23788.036 1993.2156 1993.2156 Loop time of 132.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.802 hours/ns, 7.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.26 | 132.26 | 132.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035888 | 0.035888 | 0.035888 | 0.0 | 0.03 Output | 8.6638e-05 | 8.6638e-05 | 8.6638e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.12 Other | | 0.02648 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239040.0 ave 239040 max 239040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239040 Ave neighs/atom = 119.52000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732862125916, Press = 0.0843672548162192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8385.0542 -8385.0542 -8474.7015 -8474.7015 346.94418 346.94418 23788.036 23788.036 1993.2156 1993.2156 163000 -8389.2806 -8389.2806 -8473.8215 -8473.8215 327.18228 327.18228 23808.237 23808.237 396.99731 396.99731 Loop time of 131.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.479 hours/ns, 7.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.12 | 131.12 | 131.12 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034389 | 0.034389 | 0.034389 | 0.0 | 0.03 Output | 8.5996e-05 | 8.5996e-05 | 8.5996e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.12 Other | | 0.02087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239558.0 ave 239558 max 239558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239558 Ave neighs/atom = 119.77900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746500765388, Press = -1.0467180800748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8389.2806 -8389.2806 -8473.8215 -8473.8215 327.18228 327.18228 23808.237 23808.237 396.99731 396.99731 164000 -8390.8403 -8390.8403 -8475.7871 -8475.7871 328.75282 328.75282 23840.757 23840.757 -2121.881 -2121.881 Loop time of 131.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.496 hours/ns, 7.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.17 | 131.17 | 131.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035171 | 0.035171 | 0.035171 | 0.0 | 0.03 Output | 9.2382e-05 | 9.2382e-05 | 9.2382e-05 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.12 Other | | 0.02281 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755230681382, Press = -0.114271058485089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8390.8403 -8390.8403 -8475.7871 -8475.7871 328.75282 328.75282 23840.757 23840.757 -2121.881 -2121.881 165000 -8386.9954 -8386.9954 -8473.8414 -8473.8414 336.10299 336.10299 23806.611 23806.611 680.17869 680.17869 Loop time of 130.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.301 hours/ns, 7.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.46 | 130.46 | 130.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035787 | 0.035787 | 0.035787 | 0.0 | 0.03 Output | 0.00010734 | 0.00010734 | 0.00010734 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.13 Other | | 0.02765 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238890.0 ave 238890 max 238890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238890 Ave neighs/atom = 119.44500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743508720935, Press = -0.108834796574655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8386.9954 -8386.9954 -8473.8414 -8473.8414 336.10299 336.10299 23806.611 23806.611 680.17869 680.17869 166000 -8390.2095 -8390.2095 -8474.647 -8474.647 326.78186 326.78186 23801.241 23801.241 698.54631 698.54631 Loop time of 152.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.469 hours/ns, 6.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.64 | 152.64 | 152.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041084 | 0.041084 | 0.041084 | 0.0 | 0.03 Output | 8.455e-05 | 8.455e-05 | 8.455e-05 | 0.0 | 0.00 Modify | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.12 Other | | 0.02818 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239454.0 ave 239454 max 239454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239454 Ave neighs/atom = 119.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73333078857, Press = -0.462434572856309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8390.2095 -8390.2095 -8474.647 -8474.647 326.78186 326.78186 23801.241 23801.241 698.54631 698.54631 167000 -8384.8727 -8384.8727 -8474.2245 -8474.2245 345.80063 345.80063 23855.726 23855.726 -2788.7969 -2788.7969 Loop time of 132.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.695 hours/ns, 7.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.89 | 131.89 | 131.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034897 | 0.034897 | 0.034897 | 0.0 | 0.03 Output | 8.7372e-05 | 8.7372e-05 | 8.7372e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.12 Other | | 0.02182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239856.0 ave 239856 max 239856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239856 Ave neighs/atom = 119.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739165231891, Press = -0.265995076959058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8384.8727 -8384.8727 -8474.2245 -8474.2245 345.80063 345.80063 23855.726 23855.726 -2788.7969 -2788.7969 168000 -8391.7843 -8391.7843 -8476.8418 -8476.8418 329.1812 329.1812 23784.82 23784.82 1571.6241 1571.6241 Loop time of 131.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.641 hours/ns, 7.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.69 | 131.69 | 131.69 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 0.03 Output | 8.6414e-05 | 8.6414e-05 | 8.6414e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.12 Other | | 0.02166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238802.0 ave 238802 max 238802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238802 Ave neighs/atom = 119.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734922576758, Press = 0.28584288984859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8391.7843 -8391.7843 -8476.8418 -8476.8418 329.1812 329.1812 23784.82 23784.82 1571.6241 1571.6241 169000 -8387.4066 -8387.4066 -8474.5991 -8474.5991 337.44408 337.44408 23792.435 23792.435 1493.4584 1493.4584 Loop time of 145.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.304 hours/ns, 6.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.85 | 144.85 | 144.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 0.03 Output | 9.2977e-05 | 9.2977e-05 | 9.2977e-05 | 0.0 | 0.00 Modify | 0.17776 | 0.17776 | 0.17776 | 0.0 | 0.12 Other | | 0.02854 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239750.0 ave 239750 max 239750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239750 Ave neighs/atom = 119.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725375733466, Press = -0.747137687643591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8387.4066 -8387.4066 -8474.5991 -8474.5991 337.44408 337.44408 23792.435 23792.435 1493.4584 1493.4584 170000 -8386.3426 -8386.3426 -8472.4322 -8472.4322 333.17581 333.17581 23845.967 23845.967 -1905.4216 -1905.4216 Loop time of 131.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.595 hours/ns, 7.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.53 | 131.53 | 131.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034857 | 0.034857 | 0.034857 | 0.0 | 0.03 Output | 8.6681e-05 | 8.6681e-05 | 8.6681e-05 | 0.0 | 0.00 Modify | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.12 Other | | 0.02213 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239820.0 ave 239820 max 239820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239820 Ave neighs/atom = 119.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724723292853, Press = -0.178818011097865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8386.3426 -8386.3426 -8472.4322 -8472.4322 333.17581 333.17581 23845.967 23845.967 -1905.4216 -1905.4216 171000 -8394.8144 -8394.8144 -8478.0686 -8478.0686 322.20217 322.20217 23793.081 23793.081 818.78185 818.78185 Loop time of 129.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.866 hours/ns, 7.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.91 | 128.91 | 128.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 0.03 Output | 0.00010064 | 0.00010064 | 0.00010064 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.12 Other | | 0.02105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238868.0 ave 238868 max 238868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238868 Ave neighs/atom = 119.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72087590871, Press = -0.105625899359337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8394.8144 -8394.8144 -8478.0686 -8478.0686 322.20217 322.20217 23793.081 23793.081 818.78185 818.78185 172000 -8386.2485 -8386.2485 -8474.1794 -8474.1794 340.30157 340.30157 23809.453 23809.453 510.17088 510.17088 Loop time of 172.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 47.994 hours/ns, 5.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.49 | 172.49 | 172.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046357 | 0.046357 | 0.046357 | 0.0 | 0.03 Output | 0.0001658 | 0.0001658 | 0.0001658 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.12 Other | | 0.03212 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239468.0 ave 239468 max 239468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239468 Ave neighs/atom = 119.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709270897497, Press = -0.456549673065859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8386.2485 -8386.2485 -8474.1794 -8474.1794 340.30157 340.30157 23809.453 23809.453 510.17088 510.17088 173000 -8391.6497 -8391.6497 -8476.9805 -8476.9805 330.23932 330.23932 23833.314 23833.314 -1744.1705 -1744.1705 Loop time of 154.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.788 hours/ns, 6.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.77 | 153.77 | 153.77 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041997 | 0.041997 | 0.041997 | 0.0 | 0.03 Output | 9.3245e-05 | 9.3245e-05 | 9.3245e-05 | 0.0 | 0.00 Modify | 0.19035 | 0.19035 | 0.19035 | 0.0 | 0.12 Other | | 0.03086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239462.0 ave 239462 max 239462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239462 Ave neighs/atom = 119.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697441571121, Press = -0.288233658254865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8391.6497 -8391.6497 -8476.9805 -8476.9805 330.23932 330.23932 23833.314 23833.314 -1744.1705 -1744.1705 174000 -8387.2382 -8387.2382 -8474.5548 -8474.5548 337.92446 337.92446 23797.53 23797.53 1139.7915 1139.7915 Loop time of 131.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.435 hours/ns, 7.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.95 | 130.95 | 130.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.03 Output | 8.5767e-05 | 8.5767e-05 | 8.5767e-05 | 0.0 | 0.00 Modify | 0.15968 | 0.15968 | 0.15968 | 0.0 | 0.12 Other | | 0.02435 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238928.0 ave 238928 max 238928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238928 Ave neighs/atom = 119.46400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693431153453, Press = 0.328336778901824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8387.2382 -8387.2382 -8474.5548 -8474.5548 337.92446 337.92446 23797.53 23797.53 1139.7915 1139.7915 175000 -8389.6662 -8389.6662 -8474.8512 -8474.8512 329.67463 329.67463 23776.275 23776.275 2491.4012 2491.4012 Loop time of 132.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.27 | 132.27 | 132.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 0.03 Output | 8.6173e-05 | 8.6173e-05 | 8.6173e-05 | 0.0 | 0.00 Modify | 0.15544 | 0.15544 | 0.15544 | 0.0 | 0.12 Other | | 0.02165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239676.0 ave 239676 max 239676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239676 Ave neighs/atom = 119.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703827905161, Press = -0.73334419263779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8389.6662 -8389.6662 -8474.8512 -8474.8512 329.67463 329.67463 23776.275 23776.275 2491.4012 2491.4012 176000 -8385.5669 -8385.5669 -8472.0684 -8472.0684 334.76999 334.76999 23859.21 23859.21 -2733.9581 -2733.9581 Loop time of 131.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.553 hours/ns, 7.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.37 | 131.37 | 131.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 0.03 Output | 9.3747e-05 | 9.3747e-05 | 9.3747e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.12 Other | | 0.02485 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240100.0 ave 240100 max 240100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240100 Ave neighs/atom = 120.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700808971961, Press = -0.315672437973181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8385.5669 -8385.5669 -8472.0684 -8472.0684 334.76999 334.76999 23859.21 23859.21 -2733.9581 -2733.9581 177000 -8390.8583 -8390.8583 -8476.6659 -8476.6659 332.08457 332.08457 23797.703 23797.703 745.17667 745.17667 Loop time of 129.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.995 hours/ns, 7.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.37 | 129.37 | 129.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.03 Output | 8.6233e-05 | 8.6233e-05 | 8.6233e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.12 Other | | 0.0235 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238948.0 ave 238948 max 238948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238948 Ave neighs/atom = 119.47400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702229668373, Press = 0.134602571323524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8390.8583 -8390.8583 -8476.6659 -8476.6659 332.08457 332.08457 23797.703 23797.703 745.17667 745.17667 178000 -8386.5576 -8386.5576 -8471.4433 -8471.4433 328.51632 328.51632 23801.749 23801.749 1320.2331 1320.2331 Loop time of 131.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.581 hours/ns, 7.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.48 | 131.48 | 131.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 0.03 Output | 8.6611e-05 | 8.6611e-05 | 8.6611e-05 | 0.0 | 0.00 Modify | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.12 Other | | 0.0217 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700888418545, Press = -0.418100980856274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8386.5576 -8386.5576 -8471.4433 -8471.4433 328.51632 328.51632 23801.749 23801.749 1320.2331 1320.2331 179000 -8390.9987 -8390.9987 -8475.2119 -8475.2119 325.91378 325.91378 23825.112 23825.112 -1006.8675 -1006.8675 Loop time of 152.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.329 hours/ns, 6.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.12 | 152.12 | 152.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041429 | 0.041429 | 0.041429 | 0.0 | 0.03 Output | 0.0001038 | 0.0001038 | 0.0001038 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 0.12 Other | | 0.03106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239622.0 ave 239622 max 239622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239622 Ave neighs/atom = 119.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696751776594, Press = -0.302577565867052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8390.9987 -8390.9987 -8475.2119 -8475.2119 325.91378 325.91378 23825.112 23825.112 -1006.8675 -1006.8675 180000 -8387.1128 -8387.1128 -8472.275 -8472.275 329.58643 329.58643 23814.65 23814.65 397.91712 397.91712 Loop time of 132.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.804 hours/ns, 7.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.27 | 132.27 | 132.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036357 | 0.036357 | 0.036357 | 0.0 | 0.03 Output | 0.0001134 | 0.0001134 | 0.0001134 | 0.0 | 0.00 Modify | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.12 Other | | 0.02677 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239338.0 ave 239338 max 239338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239338 Ave neighs/atom = 119.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688660904106, Press = -0.162899551946357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8387.1128 -8387.1128 -8472.275 -8472.275 329.58643 329.58643 23814.65 23814.65 397.91712 397.91712 181000 -8390.2729 -8390.2729 -8475.2778 -8475.2778 328.97805 328.97805 23809.624 23809.624 310.29021 310.29021 Loop time of 131.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.556 hours/ns, 7.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.38 | 131.38 | 131.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 0.03 Output | 0.00010134 | 0.00010134 | 0.00010134 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.12 Other | | 0.02512 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239378.0 ave 239378 max 239378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239378 Ave neighs/atom = 119.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683043136247, Press = -0.263293407568841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8390.2729 -8390.2729 -8475.2778 -8475.2778 328.97805 328.97805 23809.624 23809.624 310.29021 310.29021 182000 -8387.6229 -8387.6229 -8473.4885 -8473.4885 332.30879 332.30879 23825.565 23825.565 -617.48297 -617.48297 Loop time of 129.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.077 hours/ns, 7.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.67 | 129.67 | 129.67 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034211 | 0.034211 | 0.034211 | 0.0 | 0.03 Output | 8.6165e-05 | 8.6165e-05 | 8.6165e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.12 Other | | 0.02121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239372.0 ave 239372 max 239372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239372 Ave neighs/atom = 119.68600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699139761466, Press = -0.218128192316881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8387.6229 -8387.6229 -8473.4885 -8473.4885 332.30879 332.30879 23825.565 23825.565 -617.48297 -617.48297 183000 -8386.1369 -8386.1369 -8475.5475 -8475.5475 346.0284 346.0284 23790.192 23790.192 1755.1153 1755.1153 Loop time of 130.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.305 hours/ns, 7.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.49 | 130.49 | 130.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034144 | 0.034144 | 0.034144 | 0.0 | 0.03 Output | 9.6608e-05 | 9.6608e-05 | 9.6608e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.12 Other | | 0.02081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239104.0 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 119.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712447383096, Press = -0.0123274233816335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8386.1369 -8386.1369 -8475.5475 -8475.5475 346.0284 346.0284 23790.192 23790.192 1755.1153 1755.1153 184000 -8389.2523 -8389.2523 -8474.8552 -8474.8552 331.29176 331.29176 23806.915 23806.915 458.51523 458.51523 Loop time of 131.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.589 hours/ns, 7.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.51 | 131.51 | 131.51 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.03 Output | 8.7257e-05 | 8.7257e-05 | 8.7257e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.12 Other | | 0.02227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239794.0 ave 239794 max 239794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239794 Ave neighs/atom = 119.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730186182726, Press = -0.780828850716677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8389.2523 -8389.2523 -8474.8552 -8474.8552 331.29176 331.29176 23806.915 23806.915 458.51523 458.51523 185000 -8385.1232 -8385.1232 -8471.7397 -8471.7397 335.21492 335.21492 23851.94 23851.94 -2179.8994 -2179.8994 Loop time of 132.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.771 hours/ns, 7.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03469 | 0.03469 | 0.03469 | 0.0 | 0.03 Output | 8.5903e-05 | 8.5903e-05 | 8.5903e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.12 Other | | 0.02144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239452.0 ave 239452 max 239452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239452 Ave neighs/atom = 119.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739162486034, Press = -0.0751738341217189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8385.1232 -8385.1232 -8471.7397 -8471.7397 335.21492 335.21492 23851.94 23851.94 -2179.8994 -2179.8994 186000 -8387.9842 -8387.9842 -8474.2925 -8474.2925 334.02174 334.02174 23802.799 23802.799 901.58675 901.58675 Loop time of 131.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.571 hours/ns, 7.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.45 | 131.45 | 131.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 0.03 Output | 9.3765e-05 | 9.3765e-05 | 9.3765e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.12 Other | | 0.02167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238822.0 ave 238822 max 238822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238822 Ave neighs/atom = 119.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737318135636, Press = -0.110426911022354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8387.9842 -8387.9842 -8474.2925 -8474.2925 334.02174 334.02174 23802.799 23802.799 901.58675 901.58675 187000 -8390.2938 -8390.2938 -8474.5593 -8474.5593 326.11641 326.11641 23811.566 23811.566 25.788329 25.788329 Loop time of 130.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.307 hours/ns, 7.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.49 | 130.49 | 130.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 0.03 Output | 8.7028e-05 | 8.7028e-05 | 8.7028e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.12 Other | | 0.0244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239486.0 ave 239486 max 239486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239486 Ave neighs/atom = 119.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719507940456, Press = -0.388489131575831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8390.2938 -8390.2938 -8474.5593 -8474.5593 326.11641 326.11641 23811.566 23811.566 25.788329 25.788329 188000 -8389.293 -8389.293 -8474.6316 -8474.6316 330.26927 330.26927 23823.33 23823.33 -550.66684 -550.66684 Loop time of 131.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.453 hours/ns, 7.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.02 | 131.02 | 131.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034657 | 0.034657 | 0.034657 | 0.0 | 0.03 Output | 8.7113e-05 | 8.7113e-05 | 8.7113e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.12 Other | | 0.02118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723698756441, Press = -0.214159333932842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8389.293 -8389.293 -8474.6316 -8474.6316 330.26927 330.26927 23823.33 23823.33 -550.66684 -550.66684 189000 -8388.3539 -8388.3539 -8473.876 -8473.876 330.97919 330.97919 23808.283 23808.283 428.78045 428.78045 Loop time of 131.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.659 hours/ns, 7.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.76 | 131.76 | 131.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 0.03 Output | 8.6709e-05 | 8.6709e-05 | 8.6709e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.12 Other | | 0.02117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239122.0 ave 239122 max 239122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239122 Ave neighs/atom = 119.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722610946964, Press = -0.212240633594685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8388.3539 -8388.3539 -8473.876 -8473.876 330.97919 330.97919 23808.283 23808.283 428.78045 428.78045 190000 -8383.7992 -8383.7992 -8472.1617 -8472.1617 341.97212 341.97212 23822.773 23822.773 -132.17405 -132.17405 Loop time of 128.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.711 hours/ns, 7.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.35 | 128.35 | 128.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034052 | 0.034052 | 0.034052 | 0.0 | 0.03 Output | 8.5623e-05 | 8.5623e-05 | 8.5623e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.12 Other | | 0.0216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239540.0 ave 239540 max 239540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239540 Ave neighs/atom = 119.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739385251852, Press = -0.395170710475676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8383.7992 -8383.7992 -8472.1617 -8472.1617 341.97212 341.97212 23822.773 23822.773 -132.17405 -132.17405 191000 -8388.7505 -8388.7505 -8475.5039 -8475.5039 335.74496 335.74496 23825.803 23825.803 -869.67166 -869.67166 Loop time of 130.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.134 hours/ns, 7.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.88 | 129.88 | 129.88 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034091 | 0.034091 | 0.034091 | 0.0 | 0.03 Output | 8.5586e-05 | 8.5586e-05 | 8.5586e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.12 Other | | 0.02096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239166.0 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 119.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746717101567, Press = -0.144192033221014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8388.7505 -8388.7505 -8475.5039 -8475.5039 335.74496 335.74496 23825.803 23825.803 -869.67166 -869.67166 192000 -8391.9582 -8391.9582 -8476.3018 -8476.3018 326.41826 326.41826 23764.411 23764.411 2980.8036 2980.8036 Loop time of 132.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.728 hours/ns, 7.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132 | 132 | 132 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035828 | 0.035828 | 0.035828 | 0.0 | 0.03 Output | 9.2412e-05 | 9.2412e-05 | 9.2412e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.12 Other | | 0.02399 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238984.0 ave 238984 max 238984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238984 Ave neighs/atom = 119.49200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746765769807, Press = -0.197771183883543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8391.9582 -8391.9582 -8476.3018 -8476.3018 326.41826 326.41826 23764.411 23764.411 2980.8036 2980.8036 193000 -8387.297 -8387.297 -8472.8923 -8472.8923 331.26261 331.26261 23835.104 23835.104 -1302.9044 -1302.9044 Loop time of 131.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.525 hours/ns, 7.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.26 | 131.26 | 131.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036114 | 0.036114 | 0.036114 | 0.0 | 0.03 Output | 8.9161e-05 | 8.9161e-05 | 8.9161e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.12 Other | | 0.02715 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240220.0 ave 240220 max 240220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240220 Ave neighs/atom = 120.11000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736713255832, Press = -0.738502597350869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8387.297 -8387.297 -8472.8923 -8472.8923 331.26261 331.26261 23835.104 23835.104 -1302.9044 -1302.9044 194000 -8390.805 -8390.805 -8476.0888 -8476.0888 330.05705 330.05705 23834.974 23834.974 -1768.4722 -1768.4722 Loop time of 132.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.781 hours/ns, 7.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.2 | 132.2 | 132.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035041 | 0.035041 | 0.035041 | 0.0 | 0.03 Output | 0.00010238 | 0.00010238 | 0.00010238 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.12 Other | | 0.0216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 119.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725175952665, Press = 0.0381533825377254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8390.805 -8390.805 -8476.0888 -8476.0888 330.05705 330.05705 23834.974 23834.974 -1768.4722 -1768.4722 195000 -8389.699 -8389.699 -8474.845 -8474.845 329.52364 329.52364 23791.191 23791.191 1445.6404 1445.6404 Loop time of 131.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.636 hours/ns, 7.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.68 | 131.68 | 131.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034648 | 0.034648 | 0.034648 | 0.0 | 0.03 Output | 8.6834e-05 | 8.6834e-05 | 8.6834e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.12 Other | | 0.02071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239008.0 ave 239008 max 239008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239008 Ave neighs/atom = 119.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730115421994, Press = -0.199328540025619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8389.699 -8389.699 -8474.845 -8474.845 329.52364 329.52364 23791.191 23791.191 1445.6404 1445.6404 196000 -8383.5687 -8383.5687 -8470.7288 -8470.7288 337.31856 337.31856 23823.604 23823.604 -157.81712 -157.81712 Loop time of 130.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.329 hours/ns, 7.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.58 | 130.58 | 130.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 0.03 Output | 8.4869e-05 | 8.4869e-05 | 8.4869e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.12 Other | | 0.02077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747471655972, Press = -0.445660193691086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8383.5687 -8383.5687 -8470.7288 -8470.7288 337.31856 337.31856 23823.604 23823.604 -157.81712 -157.81712 197000 -8388.5052 -8388.5052 -8475.1654 -8475.1654 335.38372 335.38372 23822.29 23822.29 -725.29856 -725.29856 Loop time of 131.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.503 hours/ns, 7.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.2 | 131.2 | 131.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 0.03 Output | 9.1645e-05 | 9.1645e-05 | 9.1645e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.12 Other | | 0.0214 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239498.0 ave 239498 max 239498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239498 Ave neighs/atom = 119.74900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756758548393, Press = -0.216428174487573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8388.5052 -8388.5052 -8475.1654 -8475.1654 335.38372 335.38372 23822.29 23822.29 -725.29856 -725.29856 198000 -8384.7603 -8384.7603 -8472.1758 -8472.1758 338.30671 338.30671 23811.768 23811.768 441.01066 441.01066 Loop time of 132.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.696 hours/ns, 7.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034737 | 0.034737 | 0.034737 | 0.0 | 0.03 Output | 8.7634e-05 | 8.7634e-05 | 8.7634e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.12 Other | | 0.02122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239104.0 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 119.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775117943472, Press = -0.239139227038833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8384.7603 -8384.7603 -8472.1758 -8472.1758 338.30671 338.30671 23811.768 23811.768 441.01066 441.01066 199000 -8386.8253 -8386.8253 -8474.4634 -8474.4634 339.1686 339.1686 23812.054 23812.054 260.88322 260.88322 Loop time of 132.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.778 hours/ns, 7.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.19 | 132.19 | 132.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034664 | 0.034664 | 0.034664 | 0.0 | 0.03 Output | 8.7313e-05 | 8.7313e-05 | 8.7313e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.11 Other | | 0.02072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239430.0 ave 239430 max 239430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239430 Ave neighs/atom = 119.71500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772363027377, Press = -0.408562083941603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8386.8253 -8386.8253 -8474.4634 -8474.4634 339.1686 339.1686 23812.054 23812.054 260.88322 260.88322 200000 -8386.2935 -8386.2935 -8471.3129 -8471.3129 329.03408 329.03408 23831.725 23831.725 -848.29267 -848.29267 Loop time of 128.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.748 hours/ns, 7.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.48 | 128.48 | 128.48 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034688 | 0.034688 | 0.034688 | 0.0 | 0.03 Output | 9.5885e-05 | 9.5885e-05 | 9.5885e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.12 Other | | 0.02384 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239328.0 ave 239328 max 239328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239328 Ave neighs/atom = 119.66400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763348976569, Press = -0.261872839775366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8386.2935 -8386.2935 -8471.3129 -8471.3129 329.03408 329.03408 23831.725 23831.725 -848.29267 -848.29267 201000 -8392.5609 -8392.5609 -8476.4526 -8476.4526 324.66923 324.66923 23777.859 23777.859 2058.2575 2058.2575 Loop time of 131.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.442 hours/ns, 7.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.98 | 130.98 | 130.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034424 | 0.034424 | 0.034424 | 0.0 | 0.03 Output | 8.5313e-05 | 8.5313e-05 | 8.5313e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.12 Other | | 0.02074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239228.0 ave 239228 max 239228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239228 Ave neighs/atom = 119.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754647086185, Press = -0.162102631966031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8392.5609 -8392.5609 -8476.4526 -8476.4526 324.66923 324.66923 23777.859 23777.859 2058.2575 2058.2575 202000 -8388.3776 -8388.3776 -8474.6577 -8474.6577 333.91302 333.91302 23825.395 23825.395 -786.52629 -786.52629 Loop time of 130.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.157 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.94 | 129.94 | 129.94 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035732 | 0.035732 | 0.035732 | 0.0 | 0.03 Output | 9.3007e-05 | 9.3007e-05 | 9.3007e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.13 Other | | 0.02728 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239736.0 ave 239736 max 239736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239736 Ave neighs/atom = 119.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750051210655, Press = -0.708090064997922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8388.3776 -8388.3776 -8474.6577 -8474.6577 333.91302 333.91302 23825.395 23825.395 -786.52629 -786.52629 203000 -8386.5524 -8386.5524 -8472.6785 -8472.6785 333.31675 333.31675 23850.185 23850.185 -2201.6894 -2201.6894 Loop time of 129.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.904 hours/ns, 7.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.04 | 129.04 | 129.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03507 | 0.03507 | 0.03507 | 0.0 | 0.03 Output | 8.7538e-05 | 8.7538e-05 | 8.7538e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.12 Other | | 0.02454 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239394.0 ave 239394 max 239394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239394 Ave neighs/atom = 119.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747708067038, Press = -0.069643574971959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8386.5524 -8386.5524 -8472.6785 -8472.6785 333.31675 333.31675 23850.185 23850.185 -2201.6894 -2201.6894 204000 -8388.6068 -8388.6068 -8473.4574 -8473.4574 328.38076 328.38076 23776.09 23776.09 2694.8402 2694.8402 Loop time of 131.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.581 hours/ns, 7.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.48 | 131.48 | 131.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034485 | 0.034485 | 0.034485 | 0.0 | 0.03 Output | 9.0457e-05 | 9.0457e-05 | 9.0457e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.12 Other | | 0.02076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238760.0 ave 238760 max 238760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238760 Ave neighs/atom = 119.38000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748062945729, Press = -0.0983783315829671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8388.6068 -8388.6068 -8473.4574 -8473.4574 328.38076 328.38076 23776.09 23776.09 2694.8402 2694.8402 205000 -8385.054 -8385.054 -8470.8997 -8470.8997 332.23158 332.23158 23821.36 23821.36 19.098663 19.098663 Loop time of 130.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.350 hours/ns, 7.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.64 | 130.64 | 130.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 0.03 Output | 0.00010006 | 0.00010006 | 0.00010006 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.12 Other | | 0.02415 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240036.0 ave 240036 max 240036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240036 Ave neighs/atom = 120.01800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755306849097, Press = -0.484397105683384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8385.054 -8385.054 -8470.8997 -8470.8997 332.23158 332.23158 23821.36 23821.36 19.098663 19.098663 206000 -8389.0766 -8389.0766 -8473.0044 -8473.0044 324.80924 324.80924 23826.638 23826.638 -750.11945 -750.11945 Loop time of 132.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.871 hours/ns, 7.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.51 | 132.51 | 132.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 0.03 Output | 9.3403e-05 | 9.3403e-05 | 9.3403e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.12 Other | | 0.02619 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239446.0 ave 239446 max 239446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239446 Ave neighs/atom = 119.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747945328198, Press = -0.200008560745374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8389.0766 -8389.0766 -8473.0044 -8473.0044 324.80924 324.80924 23826.638 23826.638 -750.11945 -750.11945 207000 -8390.3026 -8390.3026 -8476.2518 -8476.2518 332.63218 332.63218 23796.792 23796.792 968.38377 968.38377 Loop time of 147.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.898 hours/ns, 6.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.99 | 146.99 | 146.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.03 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.17613 | 0.17613 | 0.17613 | 0.0 | 0.12 Other | | 0.02616 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239148.0 ave 239148 max 239148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239148 Ave neighs/atom = 119.57400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742297313863, Press = -0.230963086457403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8390.3026 -8390.3026 -8476.2518 -8476.2518 332.63218 332.63218 23796.792 23796.792 968.38377 968.38377 208000 -8385.8102 -8385.8102 -8472.997 -8472.997 337.42165 337.42165 23814.764 23814.764 242.67679 242.67679 Loop time of 137.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.288 hours/ns, 7.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.6 | 137.6 | 137.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037842 | 0.037842 | 0.037842 | 0.0 | 0.03 Output | 9.4375e-05 | 9.4375e-05 | 9.4375e-05 | 0.0 | 0.00 Modify | 0.17238 | 0.17238 | 0.17238 | 0.0 | 0.13 Other | | 0.02888 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239624.0 ave 239624 max 239624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239624 Ave neighs/atom = 119.81200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732622717777, Press = -0.626391708557876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8385.8102 -8385.8102 -8472.997 -8472.997 337.42165 337.42165 23814.764 23814.764 242.67679 242.67679 209000 -8388.3787 -8388.3787 -8474.8597 -8474.8597 334.69051 334.69051 23877.941 23877.941 -4451.1913 -4451.1913 Loop time of 148.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.154 hours/ns, 6.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.9 | 147.9 | 147.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.03 Output | 0.0001631 | 0.0001631 | 0.0001631 | 0.0 | 0.00 Modify | 0.1836 | 0.1836 | 0.1836 | 0.0 | 0.12 Other | | 0.03055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239508.0 ave 239508 max 239508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239508 Ave neighs/atom = 119.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731127214103, Press = -0.116704291921741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8388.3787 -8388.3787 -8474.8597 -8474.8597 334.69051 334.69051 23877.941 23877.941 -4451.1913 -4451.1913 210000 -8392.4925 -8392.4925 -8476.7491 -8476.7491 326.08202 326.08202 23774.289 23774.289 2302.6324 2302.6324 Loop time of 131.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.657 hours/ns, 7.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.73 | 131.73 | 131.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036254 | 0.036254 | 0.036254 | 0.0 | 0.03 Output | 9.8986e-05 | 9.8986e-05 | 9.8986e-05 | 0.0 | 0.00 Modify | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.13 Other | | 0.02755 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238320.0 ave 238320 max 238320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238320 Ave neighs/atom = 119.16000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726722731621, Press = 0.0203039525166078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8392.4925 -8392.4925 -8476.7491 -8476.7491 326.08202 326.08202 23774.289 23774.289 2302.6324 2302.6324 211000 -8386.3384 -8386.3384 -8472.1691 -8472.1691 332.17391 332.17391 23807.212 23807.212 736.81479 736.81479 Loop time of 130.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.230 hours/ns, 7.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.2 | 130.2 | 130.2 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035427 | 0.035427 | 0.035427 | 0.0 | 0.03 Output | 9.0074e-05 | 9.0074e-05 | 9.0074e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.12 Other | | 0.02614 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239904.0 ave 239904 max 239904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239904 Ave neighs/atom = 119.95200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720159244757, Press = -0.520877694086433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8386.3384 -8386.3384 -8472.1691 -8472.1691 332.17391 332.17391 23807.212 23807.212 736.81479 736.81479 212000 -8391.7444 -8391.7444 -8475.5268 -8475.5268 324.24668 324.24668 23826.101 23826.101 -1095.2034 -1095.2034 Loop time of 130.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.376 hours/ns, 7.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.74 | 130.74 | 130.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035007 | 0.035007 | 0.035007 | 0.0 | 0.03 Output | 9.3306e-05 | 9.3306e-05 | 9.3306e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 0.12 Other | | 0.02349 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239642.0 ave 239642 max 239642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239642 Ave neighs/atom = 119.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71083635375, Press = -0.291744723343017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8391.7444 -8391.7444 -8475.5268 -8475.5268 324.24668 324.24668 23826.101 23826.101 -1095.2034 -1095.2034 213000 -8384.7722 -8384.7722 -8473.4285 -8473.4285 343.10893 343.10893 23799.322 23799.322 1389.0387 1389.0387 Loop time of 129.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.940 hours/ns, 7.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.16 | 129.16 | 129.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035387 | 0.035387 | 0.035387 | 0.0 | 0.03 Output | 8.5998e-05 | 8.5998e-05 | 8.5998e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.12 Other | | 0.02642 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239058.0 ave 239058 max 239058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239058 Ave neighs/atom = 119.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708358858214, Press = -0.0680429481286088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8384.7722 -8384.7722 -8473.4285 -8473.4285 343.10893 343.10893 23799.322 23799.322 1389.0387 1389.0387 214000 -8389.5965 -8389.5965 -8476.2427 -8476.2427 335.32983 335.32983 23800.526 23800.526 681.97514 681.97514 Loop time of 131.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.656 hours/ns, 7.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.75 | 131.75 | 131.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034535 | 0.034535 | 0.034535 | 0.0 | 0.03 Output | 8.9417e-05 | 8.9417e-05 | 8.9417e-05 | 0.0 | 0.00 Modify | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.12 Other | | 0.02071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239766.0 ave 239766 max 239766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239766 Ave neighs/atom = 119.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717016141266, Press = -0.885173025874943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8389.5965 -8389.5965 -8476.2427 -8476.2427 335.32983 335.32983 23800.526 23800.526 681.97514 681.97514 215000 -8385.2351 -8385.2351 -8472.465 -8472.465 337.58888 337.58888 23861.006 23861.006 -2915.4087 -2915.4087 Loop time of 129.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.050 hours/ns, 7.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.56 | 129.56 | 129.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.03 Output | 9.0127e-05 | 9.0127e-05 | 9.0127e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.12 Other | | 0.02454 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724315062442, Press = -0.149478062652183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8385.2351 -8385.2351 -8472.465 -8472.465 337.58888 337.58888 23861.006 23861.006 -2915.4087 -2915.4087 216000 -8389.5213 -8389.5213 -8478.1976 -8478.1976 343.18638 343.18638 23793.259 23793.259 912.64635 912.64635 Loop time of 128.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.583 hours/ns, 7.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.89 | 127.89 | 127.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034149 | 0.034149 | 0.034149 | 0.0 | 0.03 Output | 8.6885e-05 | 8.6885e-05 | 8.6885e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.12 Other | | 0.0228 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238972.0 ave 238972 max 238972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238972 Ave neighs/atom = 119.48600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738127300244, Press = -0.118175359482657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8389.5213 -8389.5213 -8478.1976 -8478.1976 343.18638 343.18638 23793.259 23793.259 912.64635 912.64635 217000 -8383.9333 -8383.9333 -8471.9856 -8471.9856 340.77162 340.77162 23814.899 23814.899 355.60391 355.60391 Loop time of 130.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.206 hours/ns, 7.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.13 | 130.13 | 130.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034105 | 0.034105 | 0.034105 | 0.0 | 0.03 Output | 8.749e-05 | 8.749e-05 | 8.749e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.12 Other | | 0.02112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239656.0 ave 239656 max 239656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239656 Ave neighs/atom = 119.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747243938632, Press = -0.484475275266937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8383.9333 -8383.9333 -8471.9856 -8471.9856 340.77162 340.77162 23814.899 23814.899 355.60391 355.60391 218000 -8389.1531 -8389.1531 -8472.9713 -8472.9713 324.38491 324.38491 23842.088 23842.088 -1853.5641 -1853.5641 Loop time of 130.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.254 hours/ns, 7.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 0.03 Output | 0.00015237 | 0.00015237 | 0.00015237 | 0.0 | 0.00 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.12 Other | | 0.02496 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760902899544, Press = -0.268848112695541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8389.1531 -8389.1531 -8472.9713 -8472.9713 324.38491 324.38491 23842.088 23842.088 -1853.5641 -1853.5641 219000 -8383.1135 -8383.1135 -8471.7602 -8471.7602 343.0721 343.0721 23780.882 23780.882 2857.9286 2857.9286 Loop time of 212.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.143 hours/ns, 4.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.56 | 212.56 | 212.56 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05775 | 0.05775 | 0.05775 | 0.0 | 0.03 Output | 9.9826e-05 | 9.9826e-05 | 9.9826e-05 | 0.0 | 0.00 Modify | 0.26034 | 0.26034 | 0.26034 | 0.0 | 0.12 Other | | 0.04127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239118.0 ave 239118 max 239118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239118 Ave neighs/atom = 119.55900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76541059417, Press = 0.374866228050129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8383.1135 -8383.1135 -8471.7602 -8471.7602 343.0721 343.0721 23780.882 23780.882 2857.9286 2857.9286 220000 -8389.9563 -8389.9563 -8473.3274 -8473.3274 322.65446 322.65446 23792.172 23792.172 1654.8395 1654.8395 Loop time of 131.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.609 hours/ns, 7.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.57 | 131.57 | 131.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036193 | 0.036193 | 0.036193 | 0.0 | 0.03 Output | 9.9407e-05 | 9.9407e-05 | 9.9407e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.12 Other | | 0.02672 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239908.0 ave 239908 max 239908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239908 Ave neighs/atom = 119.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776191238994, Press = -0.675134274991593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8389.9563 -8389.9563 -8473.3274 -8473.3274 322.65446 322.65446 23792.172 23792.172 1654.8395 1654.8395 221000 -8390.355 -8390.355 -8475.1725 -8475.1725 328.25264 328.25264 23842.12 23842.12 -2131.8997 -2131.8997 Loop time of 131.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.625 hours/ns, 7.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.63 | 131.63 | 131.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 0.03 Output | 9.9268e-05 | 9.9268e-05 | 9.9268e-05 | 0.0 | 0.00 Modify | 0.15691 | 0.15691 | 0.15691 | 0.0 | 0.12 Other | | 0.02265 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239744.0 ave 239744 max 239744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239744 Ave neighs/atom = 119.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774825750012, Press = -0.235272836263547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8390.355 -8390.355 -8475.1725 -8475.1725 328.25264 328.25264 23842.12 23842.12 -2131.8997 -2131.8997 222000 -8386.4317 -8386.4317 -8473.9301 -8473.9301 338.62783 338.62783 23805.24 23805.24 924.40103 924.40103 Loop time of 130.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.213 hours/ns, 7.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.15 | 130.15 | 130.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035117 | 0.035117 | 0.035117 | 0.0 | 0.03 Output | 9.3528e-05 | 9.3528e-05 | 9.3528e-05 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.12 Other | | 0.02349 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239058.0 ave 239058 max 239058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239058 Ave neighs/atom = 119.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764694442645, Press = -0.0182099343593569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8386.4317 -8386.4317 -8473.9301 -8473.9301 338.62783 338.62783 23805.24 23805.24 924.40103 924.40103 223000 -8390.1582 -8390.1582 -8475.8575 -8475.8575 331.66499 331.66499 23801.18 23801.18 778.71195 778.71195 Loop time of 142.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.445 hours/ns, 7.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.77 | 141.77 | 141.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.03 Output | 8.6748e-05 | 8.6748e-05 | 8.6748e-05 | 0.0 | 0.00 Modify | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.12 Other | | 0.02367 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239518.0 ave 239518 max 239518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239518 Ave neighs/atom = 119.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760407120676, Press = -0.477204791314255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8390.1582 -8390.1582 -8475.8575 -8475.8575 331.66499 331.66499 23801.18 23801.18 778.71195 778.71195 224000 -8383.9162 -8383.9162 -8470.1883 -8470.1883 333.88215 333.88215 23887.401 23887.401 -4409.2861 -4409.2861 Loop time of 130.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.316 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.51 | 130.51 | 130.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036024 | 0.036024 | 0.036024 | 0.0 | 0.03 Output | 9.264e-05 | 9.264e-05 | 9.264e-05 | 0.0 | 0.00 Modify | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.12 Other | | 0.02715 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771077201377, Press = -0.30998894207496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8383.9162 -8383.9162 -8470.1883 -8470.1883 333.88215 333.88215 23887.401 23887.401 -4409.2861 -4409.2861 225000 -8388.7887 -8388.7887 -8473.0536 -8473.0536 326.11356 326.11356 23782.992 23782.992 2264.0208 2264.0208 Loop time of 131.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.430 hours/ns, 7.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.93 | 130.93 | 130.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 0.03 Output | 9.3319e-05 | 9.3319e-05 | 9.3319e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.12 Other | | 0.02468 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238474.0 ave 238474 max 238474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238474 Ave neighs/atom = 119.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77949750327, Press = 0.304706785604953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8388.7887 -8388.7887 -8473.0536 -8473.0536 326.11356 326.11356 23782.992 23782.992 2264.0208 2264.0208 226000 -8387.7515 -8387.7515 -8472.5682 -8472.5682 328.24948 328.24948 23797.952 23797.952 1443.1406 1443.1406 Loop time of 135.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.642 hours/ns, 7.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.28 | 135.28 | 135.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03686 | 0.03686 | 0.03686 | 0.0 | 0.03 Output | 8.9642e-05 | 8.9642e-05 | 8.9642e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.12 Other | | 0.02682 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239982.0 ave 239982 max 239982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239982 Ave neighs/atom = 119.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77918289606, Press = -0.388294093353004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8387.7515 -8387.7515 -8472.5682 -8472.5682 328.24948 328.24948 23797.952 23797.952 1443.1406 1443.1406 227000 -8391.2344 -8391.2344 -8477.7653 -8477.7653 334.88344 334.88344 23842.435 23842.435 -2436.1267 -2436.1267 Loop time of 131.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.665 hours/ns, 7.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.78 | 131.78 | 131.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035003 | 0.035003 | 0.035003 | 0.0 | 0.03 Output | 8.7682e-05 | 8.7682e-05 | 8.7682e-05 | 0.0 | 0.00 Modify | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.12 Other | | 0.02361 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239790.0 ave 239790 max 239790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239790 Ave neighs/atom = 119.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769551597359, Press = -0.225872195477709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8391.2344 -8391.2344 -8477.7653 -8477.7653 334.88344 334.88344 23842.435 23842.435 -2436.1267 -2436.1267 228000 -8387.5931 -8387.5931 -8473.2388 -8473.2388 331.45786 331.45786 23802.912 23802.912 963.00193 963.00193 Loop time of 132.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.811 hours/ns, 7.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.31 | 132.31 | 132.31 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 0.03 Output | 9.2734e-05 | 9.2734e-05 | 9.2734e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.12 Other | | 0.02139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238858.0 ave 238858 max 238858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238858 Ave neighs/atom = 119.42900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765731066787, Press = 0.0342729397522844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8387.5931 -8387.5931 -8473.2388 -8473.2388 331.45786 331.45786 23802.912 23802.912 963.00193 963.00193 229000 -8386.0951 -8386.0951 -8472.4109 -8472.4109 334.0512 334.0512 23784.803 23784.803 2272.9129 2272.9129 Loop time of 131.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.601 hours/ns, 7.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.55 | 131.55 | 131.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034803 | 0.034803 | 0.034803 | 0.0 | 0.03 Output | 8.5285e-05 | 8.5285e-05 | 8.5285e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.12 Other | | 0.02167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239668.0 ave 239668 max 239668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239668 Ave neighs/atom = 119.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755244011906, Press = -0.512294448986465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8386.0951 -8386.0951 -8472.4109 -8472.4109 334.0512 334.0512 23784.803 23784.803 2272.9129 2272.9129 230000 -8389.4803 -8389.4803 -8475.346 -8475.346 332.30888 332.30888 23885.461 23885.461 -4935.2373 -4935.2373 Loop time of 132.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.682 hours/ns, 7.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.84 | 131.84 | 131.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034803 | 0.034803 | 0.034803 | 0.0 | 0.03 Output | 9.2572e-05 | 9.2572e-05 | 9.2572e-05 | 0.0 | 0.00 Modify | 0.15601 | 0.15601 | 0.15601 | 0.0 | 0.12 Other | | 0.02218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240268.0 ave 240268 max 240268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240268 Ave neighs/atom = 120.13400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760051355439, Press = -0.401112779945534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8389.4803 -8389.4803 -8475.346 -8475.346 332.30888 332.30888 23885.461 23885.461 -4935.2373 -4935.2373 231000 -8384.1593 -8384.1593 -8473.0134 -8473.0134 343.87472 343.87472 23815.896 23815.896 237.15091 237.15091 Loop time of 231.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.209 hours/ns, 4.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.77 | 230.77 | 230.77 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062308 | 0.062308 | 0.062308 | 0.0 | 0.03 Output | 9.284e-05 | 9.284e-05 | 9.284e-05 | 0.0 | 0.00 Modify | 0.27889 | 0.27889 | 0.27889 | 0.0 | 0.12 Other | | 0.04366 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238146.0 ave 238146 max 238146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238146 Ave neighs/atom = 119.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766044652892, Press = 0.0858067214668784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8384.1593 -8384.1593 -8473.0134 -8473.0134 343.87472 343.87472 23815.896 23815.896 237.15091 237.15091 232000 -8388.7577 -8388.7577 -8473.4839 -8473.4839 327.89911 327.89911 23797.837 23797.837 1148.8595 1148.8595 Loop time of 132.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.713 hours/ns, 7.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.96 | 131.96 | 131.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034769 | 0.034769 | 0.034769 | 0.0 | 0.03 Output | 8.6853e-05 | 8.6853e-05 | 8.6853e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.12 Other | | 0.02074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239382.0 ave 239382 max 239382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239382 Ave neighs/atom = 119.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781096472804, Press = -0.220724708898152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8388.7577 -8388.7577 -8473.4839 -8473.4839 327.89911 327.89911 23797.837 23797.837 1148.8595 1148.8595 233000 -8385.548 -8385.548 -8474.6657 -8474.6657 344.89452 344.89452 23839.347 23839.347 -1642.8289 -1642.8289 Loop time of 130.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.318 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 0.03 Output | 9.3048e-05 | 9.3048e-05 | 9.3048e-05 | 0.0 | 0.00 Modify | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.12 Other | | 0.02326 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239848.0 ave 239848 max 239848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239848 Ave neighs/atom = 119.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787667653518, Press = -0.306523214591799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8385.548 -8385.548 -8474.6657 -8474.6657 344.89452 344.89452 23839.347 23839.347 -1642.8289 -1642.8289 234000 -8388.2072 -8388.2072 -8474.5904 -8474.5904 334.31207 334.31207 23817.422 23817.422 -212.00359 -212.00359 Loop time of 131.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.502 hours/ns, 7.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.19 | 131.19 | 131.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035067 | 0.035067 | 0.035067 | 0.0 | 0.03 Output | 9.4073e-05 | 9.4073e-05 | 9.4073e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.12 Other | | 0.02329 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238962.0 ave 238962 max 238962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238962 Ave neighs/atom = 119.48100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785264297641, Press = 0.0626076819139047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8388.2072 -8388.2072 -8474.5904 -8474.5904 334.31207 334.31207 23817.422 23817.422 -212.00359 -212.00359 235000 -8385.4788 -8385.4788 -8472.5192 -8472.5192 336.8554 336.8554 23766.635 23766.635 3692.2056 3692.2056 Loop time of 132.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.791 hours/ns, 7.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.24 | 132.24 | 132.24 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 0.03 Output | 0.00010452 | 0.00010452 | 0.00010452 | 0.0 | 0.00 Modify | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.12 Other | | 0.02141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239244.0 ave 239244 max 239244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239244 Ave neighs/atom = 119.62200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785928897691, Press = -0.323984039977764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8385.4788 -8385.4788 -8472.5192 -8472.5192 336.8554 336.8554 23766.635 23766.635 3692.2056 3692.2056 236000 -8388.7855 -8388.7855 -8474.5727 -8474.5727 332.00541 332.00541 23855.32 23855.32 -2804.532 -2804.532 Loop time of 132.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.759 hours/ns, 7.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.12 | 132.12 | 132.12 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 0.03 Output | 9.277e-05 | 9.277e-05 | 9.277e-05 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.12 Other | | 0.02227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240132.0 ave 240132 max 240132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240132 Ave neighs/atom = 120.06600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780596840015, Press = -0.454062462225678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8388.7855 -8388.7855 -8474.5727 -8474.5727 332.00541 332.00541 23855.32 23855.32 -2804.532 -2804.532 237000 -8386.3871 -8386.3871 -8472.6811 -8472.6811 333.9665 333.9665 23823.518 23823.518 -222.65872 -222.65872 Loop time of 132.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.692 hours/ns, 7.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.88 | 131.88 | 131.88 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034822 | 0.034822 | 0.034822 | 0.0 | 0.03 Output | 8.9683e-05 | 8.9683e-05 | 8.9683e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.12 Other | | 0.02135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238686.0 ave 238686 max 238686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238686 Ave neighs/atom = 119.34300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772744690312, Press = 0.149207027297707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8386.3871 -8386.3871 -8472.6811 -8472.6811 333.9665 333.9665 23823.518 23823.518 -222.65872 -222.65872 238000 -8392.1656 -8392.1656 -8475.7755 -8475.7755 323.57873 323.57873 23780.219 23780.219 2040.1241 2040.1241 Loop time of 129.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.866 hours/ns, 7.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.91 | 128.91 | 128.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 0.03 Output | 8.6378e-05 | 8.6378e-05 | 8.6378e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.12 Other | | 0.02071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239240.0 ave 239240 max 239240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239240 Ave neighs/atom = 119.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765822782891, Press = -0.189963859618379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8392.1656 -8392.1656 -8475.7755 -8475.7755 323.57873 323.57873 23780.219 23780.219 2040.1241 2040.1241 239000 -8388.7463 -8388.7463 -8476.1312 -8476.1312 338.18862 338.18862 23828.416 23828.416 -1096.1929 -1096.1929 Loop time of 132.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.729 hours/ns, 7.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035314 | 0.035314 | 0.035314 | 0.0 | 0.03 Output | 9.7724e-05 | 9.7724e-05 | 9.7724e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.12 Other | | 0.02398 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239878.0 ave 239878 max 239878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239878 Ave neighs/atom = 119.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765745570945, Press = -0.331418904615169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8388.7463 -8388.7463 -8476.1312 -8476.1312 338.18862 338.18862 23828.416 23828.416 -1096.1929 -1096.1929 240000 -8390.582 -8390.582 -8474.8814 -8474.8814 326.24762 326.24762 23814.305 23814.305 -233.95116 -233.95116 Loop time of 129.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.920 hours/ns, 7.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.03 Output | 9.6322e-05 | 9.6322e-05 | 9.6322e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.12 Other | | 0.02232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239142.0 ave 239142 max 239142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239142 Ave neighs/atom = 119.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764193987166, Press = -0.0896630256886519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8390.582 -8390.582 -8474.8814 -8474.8814 326.24762 326.24762 23814.305 23814.305 -233.95116 -233.95116 241000 -8387.9606 -8387.9606 -8474.6941 -8474.6941 335.66748 335.66748 23803.74 23803.74 685.23635 685.23635 Loop time of 170.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.241 hours/ns, 5.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.78 | 169.78 | 169.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 0.03 Output | 0.00010294 | 0.00010294 | 0.00010294 | 0.0 | 0.00 Modify | 0.20867 | 0.20867 | 0.20867 | 0.0 | 0.12 Other | | 0.03333 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239426.0 ave 239426 max 239426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239426 Ave neighs/atom = 119.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768026605009, Press = -0.176237584314085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8387.9606 -8387.9606 -8474.6941 -8474.6941 335.66748 335.66748 23803.74 23803.74 685.23635 685.23635 242000 -8387.1816 -8387.1816 -8473.3838 -8473.3838 333.61136 333.61136 23823.022 23823.022 -340.67137 -340.67137 Loop time of 167.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.606 hours/ns, 5.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.5 | 167.5 | 167.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.03 Output | 8.7652e-05 | 8.7652e-05 | 8.7652e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 0.12 Other | | 0.03277 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239642.0 ave 239642 max 239642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239642 Ave neighs/atom = 119.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768431621177, Press = -0.252779794267461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8387.1816 -8387.1816 -8473.3838 -8473.3838 333.61136 333.61136 23823.022 23823.022 -340.67137 -340.67137 243000 -8388.2656 -8388.2656 -8472.6284 -8472.6284 326.49262 326.49262 23831.658 23831.658 -937.42269 -937.42269 Loop time of 128.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.822 hours/ns, 7.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.75 | 128.75 | 128.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033872 | 0.033872 | 0.033872 | 0.0 | 0.03 Output | 8.7424e-05 | 8.7424e-05 | 8.7424e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.12 Other | | 0.02079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239238.0 ave 239238 max 239238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239238 Ave neighs/atom = 119.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763964807057, Press = -0.00142023020341567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8388.2656 -8388.2656 -8472.6284 -8472.6284 326.49262 326.49262 23831.658 23831.658 -937.42269 -937.42269 244000 -8384.2634 -8384.2634 -8471.862 -8471.862 339.01559 339.01559 23758.057 23758.057 4400.978 4400.978 Loop time of 130.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.322 hours/ns, 7.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.54 | 130.54 | 130.54 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 0.03 Output | 9.6249e-05 | 9.6249e-05 | 9.6249e-05 | 0.0 | 0.00 Modify | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.12 Other | | 0.02388 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239172.0 ave 239172 max 239172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239172 Ave neighs/atom = 119.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758712245255, Press = -0.157702160771284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8384.2634 -8384.2634 -8471.862 -8471.862 339.01559 339.01559 23758.057 23758.057 4400.978 4400.978 245000 -8388.2171 -8388.2171 -8473.0157 -8473.0157 328.17956 328.17956 23833.416 23833.416 -1131.7318 -1131.7318 Loop time of 133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.944 hours/ns, 7.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.77 | 132.77 | 132.77 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036177 | 0.036177 | 0.036177 | 0.0 | 0.03 Output | 8.7726e-05 | 8.7726e-05 | 8.7726e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.12 Other | | 0.02674 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240346.0 ave 240346 max 240346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240346 Ave neighs/atom = 120.17300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765102278918, Press = -0.44601355610926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8388.2171 -8388.2171 -8473.0157 -8473.0157 328.17956 328.17956 23833.416 23833.416 -1131.7318 -1131.7318 246000 -8389.8771 -8389.8771 -8472.43 -8472.43 319.48833 319.48833 23824.216 23824.216 -559.73503 -559.73503 Loop time of 129.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.062 hours/ns, 7.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.62 | 129.62 | 129.62 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 0.03 Output | 8.5656e-05 | 8.5656e-05 | 8.5656e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.12 Other | | 0.02036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239164.0 ave 239164 max 239164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239164 Ave neighs/atom = 119.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775117098315, Press = -0.0232242836359163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8389.8771 -8389.8771 -8472.43 -8472.43 319.48833 319.48833 23824.216 23824.216 -559.73503 -559.73503 247000 -8386.8881 -8386.8881 -8473.3649 -8473.3649 334.67393 334.67393 23789.037 23789.037 2006.4581 2006.4581 Loop time of 129.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.921 hours/ns, 7.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.11 | 129.11 | 129.11 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033906 | 0.033906 | 0.033906 | 0.0 | 0.03 Output | 8.5137e-05 | 8.5137e-05 | 8.5137e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.12 Other | | 0.02023 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239254.0 ave 239254 max 239254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239254 Ave neighs/atom = 119.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773757972301, Press = -0.169021229305595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8386.8881 -8386.8881 -8473.3649 -8473.3649 334.67393 334.67393 23789.037 23789.037 2006.4581 2006.4581 248000 -8393.1953 -8393.1953 -8477.9936 -8477.9936 328.17826 328.17826 23822.214 23822.214 -1153.6185 -1153.6185 Loop time of 132.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.823 hours/ns, 7.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.35 | 132.35 | 132.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034643 | 0.034643 | 0.034643 | 0.0 | 0.03 Output | 8.993e-05 | 8.993e-05 | 8.993e-05 | 0.0 | 0.00 Modify | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.12 Other | | 0.02063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239730.0 ave 239730 max 239730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239730 Ave neighs/atom = 119.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764866302957, Press = -0.352494681883143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8393.1953 -8393.1953 -8477.9936 -8477.9936 328.17826 328.17826 23822.214 23822.214 -1153.6185 -1153.6185 249000 -8388.3923 -8388.3923 -8473.1036 -8473.1036 327.84139 327.84139 23822.347 23822.347 -422.36375 -422.36375 Loop time of 130.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.350 hours/ns, 7.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.65 | 130.65 | 130.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 0.03 Output | 8.3937e-05 | 8.3937e-05 | 8.3937e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.12 Other | | 0.02132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239238.0 ave 239238 max 239238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239238 Ave neighs/atom = 119.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764807493251, Press = 0.00809913881331541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8388.3923 -8388.3923 -8473.1036 -8473.1036 327.84139 327.84139 23822.347 23822.347 -422.36375 -422.36375 250000 -8388.8862 -8388.8862 -8475.4561 -8475.4561 335.03456 335.03456 23775.056 23775.056 2626.6246 2626.6246 Loop time of 132.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.815 hours/ns, 7.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 0.03 Output | 8.6134e-05 | 8.6134e-05 | 8.6134e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.12 Other | | 0.0205 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761417299006, Press = -0.209549593837424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8388.8862 -8388.8862 -8475.4561 -8475.4561 335.03456 335.03456 23775.056 23775.056 2626.6246 2626.6246 251000 -8391.6751 -8391.6751 -8475.4123 -8475.4123 324.07174 324.07174 23844.953 23844.953 -2277.3234 -2277.3234 Loop time of 131.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.423 hours/ns, 7.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.91 | 130.91 | 130.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 0.03 Output | 9.4197e-05 | 9.4197e-05 | 9.4197e-05 | 0.0 | 0.00 Modify | 0.15558 | 0.15558 | 0.15558 | 0.0 | 0.12 Other | | 0.02282 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240054.0 ave 240054 max 240054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240054 Ave neighs/atom = 120.02700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764767726872, Press = -0.487868407019829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8391.6751 -8391.6751 -8475.4123 -8475.4123 324.07174 324.07174 23844.953 23844.953 -2277.3234 -2277.3234 252000 -8386.5706 -8386.5706 -8472.6884 -8472.6884 333.28468 333.28468 23829.064 23829.064 -675.69219 -675.69219 Loop time of 130.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.271 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.35 | 130.35 | 130.35 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035967 | 0.035967 | 0.035967 | 0.0 | 0.03 Output | 9.3005e-05 | 9.3005e-05 | 9.3005e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.13 Other | | 0.02698 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238788.0 ave 238788 max 238788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238788 Ave neighs/atom = 119.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757169408716, Press = 0.208058283016943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8386.5706 -8386.5706 -8472.6884 -8472.6884 333.28468 333.28468 23829.064 23829.064 -675.69219 -675.69219 253000 -8392.5713 -8392.5713 -8473.6738 -8473.6738 313.87531 313.87531 23787.129 23787.129 1804.3918 1804.3918 Loop time of 131.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.449 hours/ns, 7.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.99 | 130.99 | 130.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 0.03 Output | 9.4541e-05 | 9.4541e-05 | 9.4541e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.12 Other | | 0.02582 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239416.0 ave 239416 max 239416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239416 Ave neighs/atom = 119.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747822708482, Press = -0.154752241609378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8392.5713 -8392.5713 -8473.6738 -8473.6738 313.87531 313.87531 23787.129 23787.129 1804.3918 1804.3918 254000 -8388.086 -8388.086 -8475.1155 -8475.1155 336.81342 336.81342 23824.057 23824.057 -728.09104 -728.09104 Loop time of 131.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.499 hours/ns, 7.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.19 | 131.19 | 131.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 0.03 Output | 8.5715e-05 | 8.5715e-05 | 8.5715e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.12 Other | | 0.02185 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239876.0 ave 239876 max 239876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239876 Ave neighs/atom = 119.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74662548485, Press = -0.267523317523486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8388.086 -8388.086 -8475.1155 -8475.1155 336.81342 336.81342 23824.057 23824.057 -728.09104 -728.09104 255000 -8389.1414 -8389.1414 -8476.591 -8476.591 338.43896 338.43896 23820.014 23820.014 -700.76241 -700.76241 Loop time of 131.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.628 hours/ns, 7.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.65 | 131.65 | 131.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 0.03 Output | 9.4e-05 | 9.4e-05 | 9.4e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.12 Other | | 0.0206 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239162.0 ave 239162 max 239162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239162 Ave neighs/atom = 119.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75163107127, Press = -0.066314935479434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8389.1414 -8389.1414 -8476.591 -8476.591 338.43896 338.43896 23820.014 23820.014 -700.76241 -700.76241 256000 -8389.9291 -8389.9291 -8477.0985 -8477.0985 337.3546 337.3546 23789.717 23789.717 1387.1092 1387.1092 Loop time of 176.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.992 hours/ns, 5.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.08 | 176.08 | 176.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047111 | 0.047111 | 0.047111 | 0.0 | 0.03 Output | 9.318e-05 | 9.318e-05 | 9.318e-05 | 0.0 | 0.00 Modify | 0.21158 | 0.21158 | 0.21158 | 0.0 | 0.12 Other | | 0.03224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239232.0 ave 239232 max 239232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239232 Ave neighs/atom = 119.61600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760174795326, Press = -0.216826417118431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8389.9291 -8389.9291 -8477.0985 -8477.0985 337.3546 337.3546 23789.717 23789.717 1387.1092 1387.1092 257000 -8386.6095 -8386.6095 -8472.54 -8472.54 332.5599 332.5599 23833.371 23833.371 -1101.7151 -1101.7151 Loop time of 132.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.702 hours/ns, 7.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.91 | 131.91 | 131.91 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035779 | 0.035779 | 0.035779 | 0.0 | 0.03 Output | 9.2426e-05 | 9.2426e-05 | 9.2426e-05 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.12 Other | | 0.02385 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239820.0 ave 239820 max 239820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239820 Ave neighs/atom = 119.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751809901954, Press = -0.384611994459708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8386.6095 -8386.6095 -8472.54 -8472.54 332.5599 332.5599 23833.371 23833.371 -1101.7151 -1101.7151 258000 -8390.5111 -8390.5111 -8474.2968 -8474.2968 324.25909 324.25909 23826.91 23826.91 -1049.183 -1049.183 Loop time of 132.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.793 hours/ns, 7.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.23 | 132.23 | 132.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 0.03 Output | 9.3581e-05 | 9.3581e-05 | 9.3581e-05 | 0.0 | 0.00 Modify | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.12 Other | | 0.0241 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745922538537, Press = 0.0855650167986201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8390.5111 -8390.5111 -8474.2968 -8474.2968 324.25909 324.25909 23826.91 23826.91 -1049.183 -1049.183 259000 -8385.9524 -8385.9524 -8473.8387 -8473.8387 340.12917 340.12917 23775.604 23775.604 2850.2422 2850.2422 Loop time of 174.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.508 hours/ns, 5.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.33 | 174.33 | 174.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047273 | 0.047273 | 0.047273 | 0.0 | 0.03 Output | 9.0664e-05 | 9.0664e-05 | 9.0664e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 0.12 Other | | 0.03349 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 119.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746110184059, Press = -0.145215423378425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8385.9524 -8385.9524 -8473.8387 -8473.8387 340.12917 340.12917 23775.604 23775.604 2850.2422 2850.2422 260000 -8390.8735 -8390.8735 -8476.2355 -8476.2355 330.35973 330.35973 23826.872 23826.872 -1125.8356 -1125.8356 Loop time of 150.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.882 hours/ns, 6.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.52 | 150.52 | 150.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041024 | 0.041024 | 0.041024 | 0.0 | 0.03 Output | 9.9944e-05 | 9.9944e-05 | 9.9944e-05 | 0.0 | 0.00 Modify | 0.18616 | 0.18616 | 0.18616 | 0.0 | 0.12 Other | | 0.03042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240104.0 ave 240104 max 240104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240104 Ave neighs/atom = 120.05200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754776861739, Press = -0.411537898233593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8390.8735 -8390.8735 -8476.2355 -8476.2355 330.35973 330.35973 23826.872 23826.872 -1125.8356 -1125.8356 261000 -8387.4739 -8387.4739 -8472.2777 -8472.2777 328.19973 328.19973 23824.775 23824.775 -525.9924 -525.9924 Loop time of 138.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.555 hours/ns, 7.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.57 | 138.57 | 138.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.03 Output | 0.00016213 | 0.00016213 | 0.00016213 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.12 Other | | 0.02539 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239112.0 ave 239112 max 239112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239112 Ave neighs/atom = 119.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752551928676, Press = -0.0790006414484817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8387.4739 -8387.4739 -8472.2777 -8472.2777 328.19973 328.19973 23824.775 23824.775 -525.9924 -525.9924 262000 -8387.954 -8387.954 -8475.1601 -8475.1601 337.49657 337.49657 23804.148 23804.148 550.68458 550.68458 Loop time of 137.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.333 hours/ns, 7.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.78 | 137.78 | 137.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036153 | 0.036153 | 0.036153 | 0.0 | 0.03 Output | 9.3066e-05 | 9.3066e-05 | 9.3066e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.12 Other | | 0.02255 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239212.0 ave 239212 max 239212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239212 Ave neighs/atom = 119.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741247923575, Press = -0.181032281372881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8387.954 -8387.954 -8475.1601 -8475.1601 337.49657 337.49657 23804.148 23804.148 550.68458 550.68458 263000 -8390.9353 -8390.9353 -8476.0336 -8476.0336 329.33933 329.33933 23815.192 23815.192 -407.64053 -407.64053 Loop time of 131.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.618 hours/ns, 7.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.61 | 131.61 | 131.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.03 Output | 9.5089e-05 | 9.5089e-05 | 9.5089e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.12 Other | | 0.02237 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239542.0 ave 239542 max 239542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239542 Ave neighs/atom = 119.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73868044255, Press = -0.250718229138768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8390.9353 -8390.9353 -8476.0336 -8476.0336 329.33933 329.33933 23815.192 23815.192 -407.64053 -407.64053 264000 -8387.7113 -8387.7113 -8473.8963 -8473.8963 333.54481 333.54481 23827.4 23827.4 -845.72239 -845.72239 Loop time of 150.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.751 hours/ns, 6.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.05 | 150.05 | 150.05 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040854 | 0.040854 | 0.040854 | 0.0 | 0.03 Output | 8.8325e-05 | 8.8325e-05 | 8.8325e-05 | 0.0 | 0.00 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 0.12 Other | | 0.02892 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239468.0 ave 239468 max 239468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239468 Ave neighs/atom = 119.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730345212273, Press = -0.036210011689089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8387.7113 -8387.7113 -8473.8963 -8473.8963 333.54481 333.54481 23827.4 23827.4 -845.72239 -845.72239 265000 -8390.8059 -8390.8059 -8475.3686 -8475.3686 327.26646 327.26646 23766.294 23766.294 3108.4661 3108.4661 Loop time of 130.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.374 hours/ns, 7.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.74 | 130.74 | 130.74 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034153 | 0.034153 | 0.034153 | 0.0 | 0.03 Output | 8.6677e-05 | 8.6677e-05 | 8.6677e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.12 Other | | 0.0206 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239108.0 ave 239108 max 239108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239108 Ave neighs/atom = 119.55400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733368135435, Press = -0.145674298368852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8390.8059 -8390.8059 -8475.3686 -8475.3686 327.26646 327.26646 23766.294 23766.294 3108.4661 3108.4661 266000 -8385.6528 -8385.6528 -8473.414 -8473.414 339.64481 339.64481 23839.151 23839.151 -1415.8362 -1415.8362 Loop time of 132.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.781 hours/ns, 7.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.2 | 132.2 | 132.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.03 Output | 9.3002e-05 | 9.3002e-05 | 9.3002e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.12 Other | | 0.02077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240190.0 ave 240190 max 240190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240190 Ave neighs/atom = 120.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734862467529, Press = -0.523131472946807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8385.6528 -8385.6528 -8473.414 -8473.414 339.64481 339.64481 23839.151 23839.151 -1415.8362 -1415.8362 267000 -8392.5533 -8392.5533 -8475.3701 -8475.3701 320.50981 320.50981 23826.372 23826.372 -1066.9431 -1066.9431 Loop time of 131.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.427 hours/ns, 7.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.93 | 130.93 | 130.93 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034541 | 0.034541 | 0.034541 | 0.0 | 0.03 Output | 8.2833e-05 | 8.2833e-05 | 8.2833e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.12 Other | | 0.02137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238956.0 ave 238956 max 238956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238956 Ave neighs/atom = 119.47800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731312647969, Press = -0.0284368902298712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8392.5533 -8392.5533 -8475.3701 -8475.3701 320.50981 320.50981 23826.372 23826.372 -1066.9431 -1066.9431 268000 -8386.6 -8386.6 -8471.9982 -8471.9982 330.49976 330.49976 23797.498 23797.498 1418.3264 1418.3264 Loop time of 132.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.747 hours/ns, 7.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.08 | 132.08 | 132.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 0.03 Output | 8.682e-05 | 8.682e-05 | 8.682e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.12 Other | | 0.02084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723781450363, Press = -0.168694793714565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8386.6 -8386.6 -8471.9982 -8471.9982 330.49976 330.49976 23797.498 23797.498 1418.3264 1418.3264 269000 -8384.2802 -8384.2802 -8470.8367 -8470.8367 334.98224 334.98224 23825.899 23825.899 -321.04576 -321.04576 Loop time of 166.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.319 hours/ns, 5.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.48 | 166.48 | 166.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.03 Output | 9.2838e-05 | 9.2838e-05 | 9.2838e-05 | 0.0 | 0.00 Modify | 0.19719 | 0.19719 | 0.19719 | 0.0 | 0.12 Other | | 0.02886 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239780.0 ave 239780 max 239780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239780 Ave neighs/atom = 119.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722853955467, Press = -0.271582206263277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8384.2802 -8384.2802 -8470.8367 -8470.8367 334.98224 334.98224 23825.899 23825.899 -321.04576 -321.04576 270000 -8388.6488 -8388.6488 -8474.8391 -8474.8391 333.56521 333.56521 23819.17 23819.17 -414.82058 -414.82058 Loop time of 148.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.324 hours/ns, 6.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.52 | 148.52 | 148.52 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039894 | 0.039894 | 0.039894 | 0.0 | 0.03 Output | 0.00017421 | 0.00017421 | 0.00017421 | 0.0 | 0.00 Modify | 0.17834 | 0.17834 | 0.17834 | 0.0 | 0.12 Other | | 0.0266 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239430.0 ave 239430 max 239430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239430 Ave neighs/atom = 119.71500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732655534586, Press = -0.180609664124277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8388.6488 -8388.6488 -8474.8391 -8474.8391 333.56521 333.56521 23819.17 23819.17 -414.82058 -414.82058 271000 -8380.691 -8380.691 -8469.8771 -8469.8771 345.1595 345.1595 23825.336 23825.336 17.044201 17.044201 Loop time of 154.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.931 hours/ns, 6.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.3 | 154.3 | 154.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041139 | 0.041139 | 0.041139 | 0.0 | 0.03 Output | 8.6909e-05 | 8.6909e-05 | 8.6909e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 0.12 Other | | 0.02727 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743367922266, Press = -0.190991516833797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8380.691 -8380.691 -8469.8771 -8469.8771 345.1595 345.1595 23825.336 23825.336 17.044201 17.044201 272000 -8388.2186 -8388.2186 -8474.0027 -8474.0027 331.99315 331.99315 23810.499 23810.499 234.36714 234.36714 Loop time of 128.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.734 hours/ns, 7.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.43 | 128.43 | 128.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 0.03 Output | 8.6935e-05 | 8.6935e-05 | 8.6935e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.12 Other | | 0.02155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239414.0 ave 239414 max 239414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239414 Ave neighs/atom = 119.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753987268155, Press = -0.20015144352284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8388.2186 -8388.2186 -8474.0027 -8474.0027 331.99315 331.99315 23810.499 23810.499 234.36714 234.36714 273000 -8385.8036 -8385.8036 -8474.0569 -8474.0569 341.54919 341.54919 23822.79 23822.79 -337.93974 -337.93974 Loop time of 129.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.081 hours/ns, 7.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.68 | 129.68 | 129.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 0.03 Output | 8.5706e-05 | 8.5706e-05 | 8.5706e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.12 Other | | 0.02104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239622.0 ave 239622 max 239622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239622 Ave neighs/atom = 119.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757232383817, Press = -0.235624728479786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8385.8036 -8385.8036 -8474.0569 -8474.0569 341.54919 341.54919 23822.79 23822.79 -337.93974 -337.93974 274000 -8385.7384 -8385.7384 -8474.4031 -8474.4031 343.14174 343.14174 23819.917 23819.917 -303.33223 -303.33223 Loop time of 132.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.817 hours/ns, 7.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.33 | 132.33 | 132.33 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 0.03 Output | 8.7137e-05 | 8.7137e-05 | 8.7137e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.12 Other | | 0.02113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239132.0 ave 239132 max 239132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239132 Ave neighs/atom = 119.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763775284017, Press = -0.21787210649109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8385.7384 -8385.7384 -8474.4031 -8474.4031 343.14174 343.14174 23819.917 23819.917 -303.33223 -303.33223 275000 -8389.316 -8389.316 -8474.9808 -8474.9808 331.53149 331.53149 23809.136 23809.136 226.48013 226.48013 Loop time of 130.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.366 hours/ns, 7.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.69 | 130.69 | 130.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035977 | 0.035977 | 0.035977 | 0.0 | 0.03 Output | 0.00011538 | 0.00011538 | 0.00011538 | 0.0 | 0.00 Modify | 0.16493 | 0.16493 | 0.16493 | 0.0 | 0.13 Other | | 0.02799 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239270.0 ave 239270 max 239270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239270 Ave neighs/atom = 119.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775650920533, Press = -0.254435950732315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8389.316 -8389.316 -8474.9808 -8474.9808 331.53149 331.53149 23809.136 23809.136 226.48013 226.48013 276000 -8387.6064 -8387.6064 -8475.2866 -8475.2866 339.33132 339.33132 23819.383 23819.383 -435.1268 -435.1268 Loop time of 130.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.346 hours/ns, 7.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.64 | 130.64 | 130.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 0.03 Output | 8.8099e-05 | 8.8099e-05 | 8.8099e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.12 Other | | 0.02188 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239524.0 ave 239524 max 239524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239524 Ave neighs/atom = 119.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781233661555, Press = -0.245893772901924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8387.6064 -8387.6064 -8475.2866 -8475.2866 339.33132 339.33132 23819.383 23819.383 -435.1268 -435.1268 277000 -8391.4194 -8391.4194 -8474.1488 -8474.1488 320.17102 320.17102 23805.43 23805.43 442.90311 442.90311 Loop time of 131.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.548 hours/ns, 7.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.36 | 131.36 | 131.36 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034607 | 0.034607 | 0.034607 | 0.0 | 0.03 Output | 9.1087e-05 | 9.1087e-05 | 9.1087e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.12 Other | | 0.02147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239178.0 ave 239178 max 239178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239178 Ave neighs/atom = 119.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784705656209, Press = -0.0843216150770136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8391.4194 -8391.4194 -8474.1488 -8474.1488 320.17102 320.17102 23805.43 23805.43 442.90311 442.90311 278000 -8387.2102 -8387.2102 -8472.3639 -8472.3639 329.55393 329.55393 23777.552 23777.552 2756.4273 2756.4273 Loop time of 129.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.056 hours/ns, 7.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.58 | 129.58 | 129.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035063 | 0.035063 | 0.035063 | 0.0 | 0.03 Output | 8.6657e-05 | 8.6657e-05 | 8.6657e-05 | 0.0 | 0.00 Modify | 0.15734 | 0.15734 | 0.15734 | 0.0 | 0.12 Other | | 0.02358 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239730.0 ave 239730 max 239730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239730 Ave neighs/atom = 119.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776585378268, Press = -0.311417808135692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8387.2102 -8387.2102 -8472.3639 -8472.3639 329.55393 329.55393 23777.552 23777.552 2756.4273 2756.4273 279000 -8393.5668 -8393.5668 -8477.5762 -8477.5762 325.12521 325.12521 23843.252 23843.252 -2537.4177 -2537.4177 Loop time of 137.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.231 hours/ns, 7.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.41 | 137.41 | 137.41 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 0.03 Output | 8.547e-05 | 8.547e-05 | 8.547e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.12 Other | | 0.02259 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240168.0 ave 240168 max 240168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240168 Ave neighs/atom = 120.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769389238299, Press = -0.517537934632202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8393.5668 -8393.5668 -8477.5762 -8477.5762 325.12521 325.12521 23843.252 23843.252 -2537.4177 -2537.4177 280000 -8387.6928 -8387.6928 -8475.6525 -8475.6525 340.41341 340.41341 23830.818 23830.818 -1218.2477 -1218.2477 Loop time of 130.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.223 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.2 | 130.2 | 130.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 0.03 Output | 9.3176e-05 | 9.3176e-05 | 9.3176e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.12 Other | | 0.02044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238654.0 ave 238654 max 238654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238654 Ave neighs/atom = 119.32700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768317779854, Press = 0.0324535035574104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8387.6928 -8387.6928 -8475.6525 -8475.6525 340.41341 340.41341 23830.818 23830.818 -1218.2477 -1218.2477 281000 -8388.3114 -8388.3114 -8473.7207 -8473.7207 330.54273 330.54273 23798.49 23798.49 1239.2072 1239.2072 Loop time of 132.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.680 hours/ns, 7.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.84 | 131.84 | 131.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 0.03 Output | 8.7754e-05 | 8.7754e-05 | 8.7754e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.12 Other | | 0.02079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239122.0 ave 239122 max 239122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239122 Ave neighs/atom = 119.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767691724173, Press = -0.254360389749858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8388.3114 -8388.3114 -8473.7207 -8473.7207 330.54273 330.54273 23798.49 23798.49 1239.2072 1239.2072 282000 -8387.1455 -8387.1455 -8472.8305 -8472.8305 331.60968 331.60968 23829.996 23829.996 -841.30708 -841.30708 Loop time of 132.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.907 hours/ns, 7.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.66 | 132.66 | 132.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034647 | 0.034647 | 0.034647 | 0.0 | 0.03 Output | 9.1162e-05 | 9.1162e-05 | 9.1162e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.12 Other | | 0.02061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765002361206, Press = -0.315555047329892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8387.1455 -8387.1455 -8472.8305 -8472.8305 331.60968 331.60968 23829.996 23829.996 -841.30708 -841.30708 283000 -8389.3507 -8389.3507 -8474.6342 -8474.6342 330.05588 330.05588 23819.772 23819.772 -402.57911 -402.57911 Loop time of 131.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.525 hours/ns, 7.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.28 | 131.28 | 131.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 0.03 Output | 9.2406e-05 | 9.2406e-05 | 9.2406e-05 | 0.0 | 0.00 Modify | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.12 Other | | 0.02176 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239202.0 ave 239202 max 239202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239202 Ave neighs/atom = 119.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76832788232, Press = -0.116018022946627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8389.3507 -8389.3507 -8474.6342 -8474.6342 330.05588 330.05588 23819.772 23819.772 -402.57911 -402.57911 284000 -8387.3251 -8387.3251 -8474.3017 -8474.3017 336.60858 336.60858 23789.746 23789.746 1794.3869 1794.3869 Loop time of 129.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.922 hours/ns, 7.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035557 | 0.035557 | 0.035557 | 0.0 | 0.03 Output | 9.3927e-05 | 9.3927e-05 | 9.3927e-05 | 0.0 | 0.00 Modify | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.12 Other | | 0.02531 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756633180247, Press = -0.285928116719227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8387.3251 -8387.3251 -8474.3017 -8474.3017 336.60858 336.60858 23789.746 23789.746 1794.3869 1794.3869 285000 -8389.5315 -8389.5315 -8477.3932 -8477.3932 340.03402 340.03402 23837.434 23837.434 -2000.5444 -2000.5444 Loop time of 132.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.732 hours/ns, 7.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.02 | 132.02 | 132.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.03 Output | 9.4573e-05 | 9.4573e-05 | 9.4573e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.12 Other | | 0.02175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239720.0 ave 239720 max 239720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239720 Ave neighs/atom = 119.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752649566063, Press = -0.407161327759433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8389.5315 -8389.5315 -8477.3932 -8477.3932 340.03402 340.03402 23837.434 23837.434 -2000.5444 -2000.5444 286000 -8387.4402 -8387.4402 -8473.6536 -8473.6536 333.65491 333.65491 23822.852 23822.852 -362.7614 -362.7614 Loop time of 131.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.610 hours/ns, 7.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.58 | 131.58 | 131.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035262 | 0.035262 | 0.035262 | 0.0 | 0.03 Output | 8.85e-05 | 8.85e-05 | 8.85e-05 | 0.0 | 0.00 Modify | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.12 Other | | 0.0227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239024.0 ave 239024 max 239024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239024 Ave neighs/atom = 119.51200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747362578588, Press = 0.00407280748198236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8387.4402 -8387.4402 -8473.6536 -8473.6536 333.65491 333.65491 23822.852 23822.852 -362.7614 -362.7614 287000 -8388.2814 -8388.2814 -8472.8603 -8472.8603 327.32913 327.32913 23775.45 23775.45 3060.9152 3060.9152 Loop time of 132.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.775 hours/ns, 7.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.18 | 132.18 | 132.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 0.03 Output | 8.7748e-05 | 8.7748e-05 | 8.7748e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.12 Other | | 0.02044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239114.0 ave 239114 max 239114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239114 Ave neighs/atom = 119.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752203806427, Press = -0.302955409401551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8388.2814 -8388.2814 -8472.8603 -8472.8603 327.32913 327.32913 23775.45 23775.45 3060.9152 3060.9152 288000 -8384.7437 -8384.7437 -8472.6677 -8472.6677 340.27514 340.27514 23856.682 23856.682 -2579.8225 -2579.8225 Loop time of 131.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.624 hours/ns, 7.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.63 | 131.63 | 131.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035226 | 0.035226 | 0.035226 | 0.0 | 0.03 Output | 8.8498e-05 | 8.8498e-05 | 8.8498e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.12 Other | | 0.02412 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240004.0 ave 240004 max 240004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240004 Ave neighs/atom = 120.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758704014723, Press = -0.502769597282309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8384.7437 -8384.7437 -8472.6677 -8472.6677 340.27514 340.27514 23856.682 23856.682 -2579.8225 -2579.8225 289000 -8390.0561 -8390.0561 -8475.6412 -8475.6412 331.22321 331.22321 23826.443 23826.443 -1061.036 -1061.036 Loop time of 137.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.236 hours/ns, 7.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.41 | 137.41 | 137.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 0.03 Output | 9.2886e-05 | 9.2886e-05 | 9.2886e-05 | 0.0 | 0.00 Modify | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.12 Other | | 0.02737 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238876.0 ave 238876 max 238876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238876 Ave neighs/atom = 119.43800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770019264727, Press = 0.224836005989163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8390.0561 -8390.0561 -8475.6412 -8475.6412 331.22321 331.22321 23826.443 23826.443 -1061.036 -1061.036 290000 -8390.3777 -8390.3777 -8476.8629 -8476.8629 334.70687 334.70687 23780.051 23780.051 1986.1975 1986.1975 Loop time of 129.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.029 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.5 | 129.5 | 129.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 0.03 Output | 8.5767e-05 | 8.5767e-05 | 8.5767e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.12 Other | | 0.02113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239050.0 ave 239050 max 239050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239050 Ave neighs/atom = 119.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771123426863, Press = -0.296797799530239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8390.3777 -8390.3777 -8476.8629 -8476.8629 334.70687 334.70687 23780.051 23780.051 1986.1975 1986.1975 291000 -8387.5338 -8387.5338 -8472.7514 -8472.7514 329.80086 329.80086 23837.665 23837.665 -1359.7528 -1359.7528 Loop time of 132.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.712 hours/ns, 7.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.96 | 131.96 | 131.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 0.03 Output | 8.4834e-05 | 8.4834e-05 | 8.4834e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.11 Other | | 0.02051 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239996.0 ave 239996 max 239996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239996 Ave neighs/atom = 119.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761111631251, Press = -0.299800820746062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8387.5338 -8387.5338 -8472.7514 -8472.7514 329.80086 329.80086 23837.665 23837.665 -1359.7528 -1359.7528 292000 -8391.9384 -8391.9384 -8474.8175 -8474.8175 320.75069 320.75069 23808.52 23808.52 153.57919 153.57919 Loop time of 131.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.540 hours/ns, 7.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.33 | 131.33 | 131.33 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.03 Output | 8.8928e-05 | 8.8928e-05 | 8.8928e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.12 Other | | 0.02161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239156.0 ave 239156 max 239156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239156 Ave neighs/atom = 119.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756457746954, Press = -0.0695741636596533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8391.9384 -8391.9384 -8474.8175 -8474.8175 320.75069 320.75069 23808.52 23808.52 153.57919 153.57919 293000 -8385.5383 -8385.5383 -8473.9644 -8473.9644 342.21833 342.21833 23792.899 23792.899 1672.3403 1672.3403 Loop time of 132.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.824 hours/ns, 7.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.36 | 132.36 | 132.36 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 0.03 Output | 8.5615e-05 | 8.5615e-05 | 8.5615e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.12 Other | | 0.02046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239450.0 ave 239450 max 239450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239450 Ave neighs/atom = 119.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751329756423, Press = -0.290364659556597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8385.5383 -8385.5383 -8473.9644 -8473.9644 342.21833 342.21833 23792.899 23792.899 1672.3403 1672.3403 294000 -8390.6352 -8390.6352 -8474.0389 -8474.0389 322.78095 322.78095 23871.4 23871.4 -4025.8175 -4025.8175 Loop time of 131.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.615 hours/ns, 7.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.6 | 131.6 | 131.6 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 0.03 Output | 8.8992e-05 | 8.8992e-05 | 8.8992e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.12 Other | | 0.02128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239642.0 ave 239642 max 239642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239642 Ave neighs/atom = 119.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748313877254, Press = -0.457979125738251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8390.6352 -8390.6352 -8474.0389 -8474.0389 322.78095 322.78095 23871.4 23871.4 -4025.8175 -4025.8175 295000 -8385.95 -8385.95 -8473.1581 -8473.1581 337.50446 337.50446 23812.775 23812.775 345.18186 345.18186 Loop time of 131.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.521 hours/ns, 7.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.26 | 131.26 | 131.26 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034873 | 0.034873 | 0.034873 | 0.0 | 0.03 Output | 8.3608e-05 | 8.3608e-05 | 8.3608e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.12 Other | | 0.0218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238456.0 ave 238456 max 238456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238456 Ave neighs/atom = 119.22800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746719522125, Press = 0.1363121925296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8385.95 -8385.95 -8473.1581 -8473.1581 337.50446 337.50446 23812.775 23812.775 345.18186 345.18186 296000 -8388.2469 -8388.2469 -8473.1422 -8473.1422 328.55362 328.55362 23785.21 23785.21 2154.0578 2154.0578 Loop time of 132.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.720 hours/ns, 7.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.98 | 131.98 | 131.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034521 | 0.034521 | 0.034521 | 0.0 | 0.03 Output | 8.306e-05 | 8.306e-05 | 8.306e-05 | 0.0 | 0.00 Modify | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.12 Other | | 0.02107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239348.0 ave 239348 max 239348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239348 Ave neighs/atom = 119.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742727045679, Press = -0.277530318033939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8388.2469 -8388.2469 -8473.1422 -8473.1422 328.55362 328.55362 23785.21 23785.21 2154.0578 2154.0578 297000 -8385.5749 -8385.5749 -8470.6681 -8470.6681 329.31951 329.31951 23845.04 23845.04 -1604.2073 -1604.2073 Loop time of 132.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.794 hours/ns, 7.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.25 | 132.25 | 132.25 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034706 | 0.034706 | 0.034706 | 0.0 | 0.03 Output | 9.221e-05 | 9.221e-05 | 9.221e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.12 Other | | 0.02078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240212.0 ave 240212 max 240212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240212 Ave neighs/atom = 120.10600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754007989247, Press = -0.2751033414298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8385.5749 -8385.5749 -8470.6681 -8470.6681 329.31951 329.31951 23845.04 23845.04 -1604.2073 -1604.2073 298000 -8388.0353 -8388.0353 -8474.2269 -8474.2269 333.57061 333.57061 23809.175 23809.175 525.95714 525.95714 Loop time of 135.966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.768 hours/ns, 7.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.75 | 135.75 | 135.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035656 | 0.035656 | 0.035656 | 0.0 | 0.03 Output | 0.00010915 | 0.00010915 | 0.00010915 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.12 Other | | 0.02193 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239156.0 ave 239156 max 239156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239156 Ave neighs/atom = 119.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759791793752, Press = -0.0222104329018426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8388.0353 -8388.0353 -8474.2269 -8474.2269 333.57061 333.57061 23809.175 23809.175 525.95714 525.95714 299000 -8387.6094 -8387.6094 -8475.5582 -8475.5582 340.37097 340.37097 23791.079 23791.079 1563.6361 1563.6361 Loop time of 131.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.443 hours/ns, 7.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.98 | 130.98 | 130.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034348 | 0.034348 | 0.034348 | 0.0 | 0.03 Output | 8.3652e-05 | 8.3652e-05 | 8.3652e-05 | 0.0 | 0.00 Modify | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.12 Other | | 0.02106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239442.0 ave 239442 max 239442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239442 Ave neighs/atom = 119.72100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772155828603, Press = -0.34390520610159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8387.6094 -8387.6094 -8475.5582 -8475.5582 340.37097 340.37097 23791.079 23791.079 1563.6361 1563.6361 300000 -8385.5658 -8385.5658 -8473.1026 -8473.1026 338.77671 338.77671 23896.32 23896.32 -5380.4185 -5380.4185 Loop time of 141.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.407 hours/ns, 7.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.63 | 141.63 | 141.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038464 | 0.038464 | 0.038464 | 0.0 | 0.03 Output | 9.9442e-05 | 9.9442e-05 | 9.9442e-05 | 0.0 | 0.00 Modify | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.12 Other | | 0.02719 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239864.0 ave 239864 max 239864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239864 Ave neighs/atom = 119.93200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775604782739, Press = -0.41221618357188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8385.5658 -8385.5658 -8473.1026 -8473.1026 338.77671 338.77671 23896.32 23896.32 -5380.4185 -5380.4185 301000 -8389.6971 -8389.6971 -8475.4726 -8475.4726 331.96035 331.96035 23804.537 23804.537 501.92652 501.92652 Loop time of 138.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.518 hours/ns, 7.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.44 | 138.44 | 138.44 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.03 Output | 8.2846e-05 | 8.2846e-05 | 8.2846e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.12 Other | | 0.0222 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238204.0 ave 238204 max 238204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238204 Ave neighs/atom = 119.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767670856981, Press = 0.208982735377909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8389.6971 -8389.6971 -8475.4726 -8475.4726 331.96035 331.96035 23804.537 23804.537 501.92652 501.92652 302000 -8389.0723 -8389.0723 -8473.8369 -8473.8369 328.04796 328.04796 23782.084 23782.084 2229.4979 2229.4979 Loop time of 131.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.594 hours/ns, 7.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.53 | 131.53 | 131.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034816 | 0.034816 | 0.034816 | 0.0 | 0.03 Output | 9.3232e-05 | 9.3232e-05 | 9.3232e-05 | 0.0 | 0.00 Modify | 0.15642 | 0.15642 | 0.15642 | 0.0 | 0.12 Other | | 0.02275 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239464.0 ave 239464 max 239464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239464 Ave neighs/atom = 119.73200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765003291954, Press = -0.303963674035695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8389.0723 -8389.0723 -8473.8369 -8473.8369 328.04796 328.04796 23782.084 23782.084 2229.4979 2229.4979 303000 -8385.7197 -8385.7197 -8471.7699 -8471.7699 333.02311 333.02311 23847.705 23847.705 -1838.0835 -1838.0835 Loop time of 152.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.425 hours/ns, 6.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.47 | 152.47 | 152.47 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04162 | 0.04162 | 0.04162 | 0.0 | 0.03 Output | 9.7254e-05 | 9.7254e-05 | 9.7254e-05 | 0.0 | 0.00 Modify | 0.19002 | 0.19002 | 0.19002 | 0.0 | 0.12 Other | | 0.03153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239788.0 ave 239788 max 239788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239788 Ave neighs/atom = 119.89400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758594746128, Press = -0.254009069846837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8385.7197 -8385.7197 -8471.7699 -8471.7699 333.02311 333.02311 23847.705 23847.705 -1838.0835 -1838.0835 304000 -8387.2315 -8387.2315 -8474.3829 -8474.3829 337.28497 337.28497 23818.106 23818.106 -278.01444 -278.01444 Loop time of 148.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.188 hours/ns, 6.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.02 | 148.02 | 148.02 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 0.03 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.18455 | 0.18455 | 0.18455 | 0.0 | 0.12 Other | | 0.03066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238978.0 ave 238978 max 238978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238978 Ave neighs/atom = 119.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758506499643, Press = 0.0456078666986196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8387.2315 -8387.2315 -8474.3829 -8474.3829 337.28497 337.28497 23818.106 23818.106 -278.01444 -278.01444 305000 -8389.1333 -8389.1333 -8473.8519 -8473.8519 327.8694 327.8694 23783.134 23783.134 2187.6341 2187.6341 Loop time of 174.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.532 hours/ns, 5.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.43 | 174.43 | 174.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 0.03 Output | 9.4331e-05 | 9.4331e-05 | 9.4331e-05 | 0.0 | 0.00 Modify | 0.20834 | 0.20834 | 0.20834 | 0.0 | 0.12 Other | | 0.03078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239410.0 ave 239410 max 239410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239410 Ave neighs/atom = 119.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761830948132, Press = -0.25037915109926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8389.1333 -8389.1333 -8473.8519 -8473.8519 327.8694 327.8694 23783.134 23783.134 2187.6341 2187.6341 306000 -8388.481 -8388.481 -8476.7627 -8476.7627 341.65908 341.65908 23844.861 23844.861 -2268.8548 -2268.8548 Loop time of 130.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.132 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.86 | 129.86 | 129.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 0.03 Output | 9.0776e-05 | 9.0776e-05 | 9.0776e-05 | 0.0 | 0.00 Modify | 0.15869 | 0.15869 | 0.15869 | 0.0 | 0.12 Other | | 0.02521 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239930.0 ave 239930 max 239930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239930 Ave neighs/atom = 119.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752451422997, Press = -0.317648520029559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8388.481 -8388.481 -8476.7627 -8476.7627 341.65908 341.65908 23844.861 23844.861 -2268.8548 -2268.8548 307000 -8392.2316 -8392.2316 -8475.7863 -8475.7863 323.36547 323.36547 23825.895 23825.895 -1034.5748 -1034.5748 Loop time of 132.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.696 hours/ns, 7.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 0.03 Output | 9.2929e-05 | 9.2929e-05 | 9.2929e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.12 Other | | 0.02071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238870.0 ave 238870 max 238870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238870 Ave neighs/atom = 119.43500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749851454791, Press = 0.171601314700116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8392.2316 -8392.2316 -8475.7863 -8475.7863 323.36547 323.36547 23825.895 23825.895 -1034.5748 -1034.5748 308000 -8386.2496 -8386.2496 -8473.2703 -8473.2703 336.77915 336.77915 23764.913 23764.913 3608.862 3608.862 Loop time of 131.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.457 hours/ns, 7.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.03 | 131.03 | 131.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034983 | 0.034983 | 0.034983 | 0.0 | 0.03 Output | 8.7177e-05 | 8.7177e-05 | 8.7177e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.12 Other | | 0.02272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239134.0 ave 239134 max 239134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239134 Ave neighs/atom = 119.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742590844597, Press = -0.190769625885476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8386.2496 -8386.2496 -8473.2703 -8473.2703 336.77915 336.77915 23764.913 23764.913 3608.862 3608.862 309000 -8389.9622 -8389.9622 -8476.1176 -8476.1176 333.43035 333.43035 23826.346 23826.346 -1105.8245 -1105.8245 Loop time of 132.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.889 hours/ns, 7.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.59 | 132.59 | 132.59 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 0.03 Output | 9.1971e-05 | 9.1971e-05 | 9.1971e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.12 Other | | 0.02068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240244.0 ave 240244 max 240244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240244 Ave neighs/atom = 120.12200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736396627167, Press = -0.256171019493547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8389.9622 -8389.9622 -8476.1176 -8476.1176 333.43035 333.43035 23826.346 23826.346 -1105.8245 -1105.8245 310000 -8388.1784 -8388.1784 -8474.6239 -8474.6239 334.55328 334.55328 23820.878 23820.878 -440.37095 -440.37095 Loop time of 132.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.715 hours/ns, 7.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.97 | 131.97 | 131.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 0.03 Output | 8.4856e-05 | 8.4856e-05 | 8.4856e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.12 Other | | 0.02073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742255857573, Press = -0.0594683925672772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8388.1784 -8388.1784 -8474.6239 -8474.6239 334.55328 334.55328 23820.878 23820.878 -440.37095 -440.37095 311000 -8387.7607 -8387.7607 -8472.477 -8472.477 327.86073 327.86073 23798.345 23798.345 1398.9894 1398.9894 Loop time of 130.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.225 hours/ns, 7.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.2 | 130.2 | 130.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034114 | 0.034114 | 0.034114 | 0.0 | 0.03 Output | 8.777e-05 | 8.777e-05 | 8.777e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.12 Other | | 0.0205 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239174.0 ave 239174 max 239174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239174 Ave neighs/atom = 119.58700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741882249944, Press = -0.138223172820265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8387.7607 -8387.7607 -8472.477 -8472.477 327.86073 327.86073 23798.345 23798.345 1398.9894 1398.9894 312000 -8386.1657 -8386.1657 -8472.6923 -8472.6923 334.86681 334.86681 23834.573 23834.573 -1145.4643 -1145.4643 Loop time of 130.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.152 hours/ns, 7.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.94 | 129.94 | 129.94 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033979 | 0.033979 | 0.033979 | 0.0 | 0.03 Output | 8.7491e-05 | 8.7491e-05 | 8.7491e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.12 Other | | 0.02064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239674.0 ave 239674 max 239674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239674 Ave neighs/atom = 119.83700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748377464674, Press = -0.293923592525098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8386.1657 -8386.1657 -8472.6923 -8472.6923 334.86681 334.86681 23834.573 23834.573 -1145.4643 -1145.4643 313000 -8388.6079 -8388.6079 -8474.7904 -8474.7904 333.53529 333.53529 23829.712 23829.712 -1154.964 -1154.964 Loop time of 140.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.024 hours/ns, 7.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.25 | 140.25 | 140.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.03 Output | 8.6873e-05 | 8.6873e-05 | 8.6873e-05 | 0.0 | 0.00 Modify | 0.17072 | 0.17072 | 0.17072 | 0.0 | 0.12 Other | | 0.02634 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239092.0 ave 239092 max 239092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239092 Ave neighs/atom = 119.54600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753705715151, Press = 0.0406993260549223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8388.6079 -8388.6079 -8474.7904 -8474.7904 333.53529 333.53529 23829.712 23829.712 -1154.964 -1154.964 314000 -8391.6785 -8391.6785 -8476.2378 -8476.2378 327.25327 327.25327 23774.318 23774.318 2373.2287 2373.2287 Loop time of 131.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.666 hours/ns, 7.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.78 | 131.78 | 131.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035121 | 0.035121 | 0.035121 | 0.0 | 0.03 Output | 9.1709e-05 | 9.1709e-05 | 9.1709e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.12 Other | | 0.02329 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239094.0 ave 239094 max 239094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239094 Ave neighs/atom = 119.54700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75577098825, Press = -0.114116881428658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8391.6785 -8391.6785 -8476.2378 -8476.2378 327.25327 327.25327 23774.318 23774.318 2373.2287 2373.2287 315000 -8386.6704 -8386.6704 -8474.112 -8474.112 338.40803 338.40803 23831.395 23831.395 -1006.4437 -1006.4437 Loop time of 131.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.431 hours/ns, 7.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.93 | 130.93 | 130.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 0.03 Output | 9.4512e-05 | 9.4512e-05 | 9.4512e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.12 Other | | 0.02501 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239982.0 ave 239982 max 239982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239982 Ave neighs/atom = 119.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750806323639, Press = -0.363257412247921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8386.6704 -8386.6704 -8474.112 -8474.112 338.40803 338.40803 23831.395 23831.395 -1006.4437 -1006.4437 316000 -8385.268 -8385.268 -8471.7629 -8471.7629 334.74402 334.74402 23855.293 23855.293 -2303.1404 -2303.1404 Loop time of 134.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.303 hours/ns, 7.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.07 | 134.07 | 134.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 0.03 Output | 8.6374e-05 | 8.6374e-05 | 8.6374e-05 | 0.0 | 0.00 Modify | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.12 Other | | 0.02319 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239046.0 ave 239046 max 239046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239046 Ave neighs/atom = 119.52300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746699674518, Press = 0.0417380287682569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8385.268 -8385.268 -8471.7629 -8471.7629 334.74402 334.74402 23855.293 23855.293 -2303.1404 -2303.1404 317000 -8389.4121 -8389.4121 -8474.7289 -8474.7289 330.18473 330.18473 23763.927 23763.927 3534.0061 3534.0061 Loop time of 130.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.372 hours/ns, 7.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.73 | 130.73 | 130.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.03 Output | 9.1081e-05 | 9.1081e-05 | 9.1081e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.12 Other | | 0.02188 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238712.0 ave 238712 max 238712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238712 Ave neighs/atom = 119.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749200557145, Press = -0.0349124960488283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8389.4121 -8389.4121 -8474.7289 -8474.7289 330.18473 330.18473 23763.927 23763.927 3534.0061 3534.0061 318000 -8390.0961 -8390.0961 -8474.4741 -8474.4741 326.55163 326.55163 23816.42 23816.42 -299.38165 -299.38165 Loop time of 132.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.695 hours/ns, 7.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.89 | 131.89 | 131.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034614 | 0.034614 | 0.034614 | 0.0 | 0.03 Output | 8.1784e-05 | 8.1784e-05 | 8.1784e-05 | 0.0 | 0.00 Modify | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.12 Other | | 0.02147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240106.0 ave 240106 max 240106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240106 Ave neighs/atom = 120.05300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746875031132, Press = -0.318010649374302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8390.0961 -8390.0961 -8474.4741 -8474.4741 326.55163 326.55163 23816.42 23816.42 -299.38165 -299.38165 319000 -8385.5108 -8385.5108 -8473.0912 -8473.0912 338.94546 338.94546 23829.297 23829.297 -803.62462 -803.62462 Loop time of 131.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.660 hours/ns, 7.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.77 | 131.77 | 131.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.03 Output | 9.1813e-05 | 9.1813e-05 | 9.1813e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.12 Other | | 0.02142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740719651136, Press = -0.103113283717192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8385.5108 -8385.5108 -8473.0912 -8473.0912 338.94546 338.94546 23829.297 23829.297 -803.62462 -803.62462 320000 -8387.8185 -8387.8185 -8475.8809 -8475.8809 340.81045 340.81045 23810.953 23810.953 123.80196 123.80196 Loop time of 129.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.061 hours/ns, 7.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.61 | 129.61 | 129.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.03 Output | 8.5914e-05 | 8.5914e-05 | 8.5914e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.12 Other | | 0.0227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239142.0 ave 239142 max 239142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239142 Ave neighs/atom = 119.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74356237508, Press = -0.112078978166461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8387.8185 -8387.8185 -8475.8809 -8475.8809 340.81045 340.81045 23810.953 23810.953 123.80196 123.80196 321000 -8386.0021 -8386.0021 -8471.1905 -8471.1905 329.6877 329.6877 23816.959 23816.959 258.69068 258.69068 Loop time of 131.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.440 hours/ns, 7.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.97 | 130.97 | 130.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 0.03 Output | 9.1838e-05 | 9.1838e-05 | 9.1838e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.12 Other | | 0.0217 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239426.0 ave 239426 max 239426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239426 Ave neighs/atom = 119.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756267403971, Press = -0.225397819858168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8386.0021 -8386.0021 -8471.1905 -8471.1905 329.6877 329.6877 23816.959 23816.959 258.69068 258.69068 322000 -8387.1438 -8387.1438 -8474.0102 -8474.0102 336.18226 336.18226 23833.32 23833.32 -1220.4755 -1220.4755 Loop time of 130.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.119 hours/ns, 7.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.82 | 129.82 | 129.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 0.03 Output | 8.6081e-05 | 8.6081e-05 | 8.6081e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.12 Other | | 0.02074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239364.0 ave 239364 max 239364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239364 Ave neighs/atom = 119.68200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7587547545, Press = -0.0435466793842381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8387.1438 -8387.1438 -8474.0102 -8474.0102 336.18226 336.18226 23833.32 23833.32 -1220.4755 -1220.4755 323000 -8389.3781 -8389.3781 -8476.1776 -8476.1776 335.92277 335.92277 23775.759 23775.759 2468.6679 2468.6679 Loop time of 130.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.151 hours/ns, 7.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.93 | 129.93 | 129.93 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034601 | 0.034601 | 0.034601 | 0.0 | 0.03 Output | 9.6212e-05 | 9.6212e-05 | 9.6212e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.12 Other | | 0.02223 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239178.0 ave 239178 max 239178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239178 Ave neighs/atom = 119.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765653862637, Press = -0.106195296485742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8389.3781 -8389.3781 -8476.1776 -8476.1776 335.92277 335.92277 23775.759 23775.759 2468.6679 2468.6679 324000 -8384.9395 -8384.9395 -8471.6905 -8471.6905 335.73531 335.73531 23836.367 23836.367 -1132.3101 -1132.3101 Loop time of 129.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.039 hours/ns, 7.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.53 | 129.53 | 129.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.03 Output | 9.151e-05 | 9.151e-05 | 9.151e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.12 Other | | 0.02408 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239950.0 ave 239950 max 239950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239950 Ave neighs/atom = 119.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766334712548, Press = -0.460306521606737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8384.9395 -8384.9395 -8471.6905 -8471.6905 335.73531 335.73531 23836.367 23836.367 -1132.3101 -1132.3101 325000 -8390.4733 -8390.4733 -8476.0793 -8476.0793 331.30411 331.30411 23845.336 23845.336 -2372.0838 -2372.0838 Loop time of 130.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.274 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.38 | 130.38 | 130.38 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.03 Output | 8.7412e-05 | 8.7412e-05 | 8.7412e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.12 Other | | 0.02147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239154.0 ave 239154 max 239154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239154 Ave neighs/atom = 119.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766869297601, Press = 0.0329696506730201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8390.4733 -8390.4733 -8476.0793 -8476.0793 331.30411 331.30411 23845.336 23845.336 -2372.0838 -2372.0838 326000 -8386.1728 -8386.1728 -8473.4318 -8473.4318 337.70131 337.70131 23795.556 23795.556 1444.3033 1444.3033 Loop time of 129.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.981 hours/ns, 7.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.32 | 129.32 | 129.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 0.03 Output | 9.2436e-05 | 9.2436e-05 | 9.2436e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.12 Other | | 0.02315 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238850.0 ave 238850 max 238850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238850 Ave neighs/atom = 119.42500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75760289885, Press = -0.102834953927947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8386.1728 -8386.1728 -8473.4318 -8473.4318 337.70131 337.70131 23795.556 23795.556 1444.3033 1444.3033 327000 -8387.595 -8387.595 -8476.1923 -8476.1923 342.8807 342.8807 23816.324 23816.324 -368.10019 -368.10019 Loop time of 155.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.312 hours/ns, 6.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.66 | 155.66 | 155.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042642 | 0.042642 | 0.042642 | 0.0 | 0.03 Output | 9.2964e-05 | 9.2964e-05 | 9.2964e-05 | 0.0 | 0.00 Modify | 0.1935 | 0.1935 | 0.1935 | 0.0 | 0.12 Other | | 0.03142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239668.0 ave 239668 max 239668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239668 Ave neighs/atom = 119.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759475481183, Press = -0.225004819650678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8387.595 -8387.595 -8476.1923 -8476.1923 342.8807 342.8807 23816.324 23816.324 -368.10019 -368.10019 328000 -8387.7729 -8387.7729 -8473.8374 -8473.8374 333.07839 333.07839 23822.548 23822.548 -514.69531 -514.69531 Loop time of 131.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.408 hours/ns, 7.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.84 | 130.84 | 130.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.03 Output | 9.3816e-05 | 9.3816e-05 | 9.3816e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.12 Other | | 0.02542 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239296.0 ave 239296 max 239296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239296 Ave neighs/atom = 119.64800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771870908851, Press = -0.149534088987582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8387.7729 -8387.7729 -8473.8374 -8473.8374 333.07839 333.07839 23822.548 23822.548 -514.69531 -514.69531 329000 -8387.1647 -8387.1647 -8472.8508 -8472.8508 331.61414 331.61414 23795.754 23795.754 1484.7306 1484.7306 Loop time of 166.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.257 hours/ns, 6.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.25 | 166.25 | 166.25 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.03 Output | 8.4771e-05 | 8.4771e-05 | 8.4771e-05 | 0.0 | 0.00 Modify | 0.19874 | 0.19874 | 0.19874 | 0.0 | 0.12 Other | | 0.02992 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773276305111, Press = -0.11368223350879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8387.1647 -8387.1647 -8472.8508 -8472.8508 331.61414 331.61414 23795.754 23795.754 1484.7306 1484.7306 330000 -8390.5336 -8390.5336 -8475.069 -8475.069 327.16056 327.16056 23810.787 23810.787 27.12881 27.12881 Loop time of 131.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.496 hours/ns, 7.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.18 | 131.18 | 131.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034332 | 0.034332 | 0.034332 | 0.0 | 0.03 Output | 9.1815e-05 | 9.1815e-05 | 9.1815e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.12 Other | | 0.02126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239828.0 ave 239828 max 239828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239828 Ave neighs/atom = 119.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77660051899, Press = -0.41345334551748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8390.5336 -8390.5336 -8475.069 -8475.069 327.16056 327.16056 23810.787 23810.787 27.12881 27.12881 331000 -8387.4272 -8387.4272 -8473.7109 -8473.7109 333.92683 333.92683 23854.44 23854.44 -2731.035 -2731.035 Loop time of 131.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.421 hours/ns, 7.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 0.03 Output | 8.797e-05 | 8.797e-05 | 8.797e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.12 Other | | 0.02199 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239400.0 ave 239400 max 239400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239400 Ave neighs/atom = 119.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775526477824, Press = -0.0439268131249602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8387.4272 -8387.4272 -8473.7109 -8473.7109 333.92683 333.92683 23854.44 23854.44 -2731.035 -2731.035 332000 -8387.8394 -8387.8394 -8474.7739 -8474.7739 336.44528 336.44528 23782.931 23782.931 2171.0542 2171.0542 Loop time of 157.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.666 hours/ns, 6.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.94 | 156.94 | 156.94 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04195 | 0.04195 | 0.04195 | 0.0 | 0.03 Output | 8.5374e-05 | 8.5374e-05 | 8.5374e-05 | 0.0 | 0.00 Modify | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.12 Other | | 0.02873 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238714.0 ave 238714 max 238714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238714 Ave neighs/atom = 119.35700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776512104306, Press = -0.0322307150595063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8387.8394 -8387.8394 -8474.7739 -8474.7739 336.44528 336.44528 23782.931 23782.931 2171.0542 2171.0542 333000 -8382.1185 -8382.1185 -8471.2976 -8471.2976 345.13248 345.13248 23822.707 23822.707 -14.207474 -14.207474 Loop time of 142.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.586 hours/ns, 7.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.27 | 142.27 | 142.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.03 Output | 0.00015546 | 0.00015546 | 0.00015546 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.12 Other | | 0.02704 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239834.0 ave 239834 max 239834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239834 Ave neighs/atom = 119.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783229821668, Press = -0.318572120618096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8382.1185 -8382.1185 -8471.2976 -8471.2976 345.13248 345.13248 23822.707 23822.707 -14.207474 -14.207474 334000 -8391.0645 -8391.0645 -8477.6747 -8477.6747 335.19073 335.19073 23827.731 23827.731 -1445.5884 -1445.5884 Loop time of 136.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.822 hours/ns, 7.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.94 | 135.94 | 135.94 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036159 | 0.036159 | 0.036159 | 0.0 | 0.03 Output | 9.0078e-05 | 9.0078e-05 | 9.0078e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.12 Other | | 0.02313 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792780381349, Press = -0.0895763454870863 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8391.0645 -8391.0645 -8477.6747 -8477.6747 335.19073 335.19073 23827.731 23827.731 -1445.5884 -1445.5884 335000 -8387.3112 -8387.3112 -8475.0833 -8475.0833 339.68718 339.68718 23802.143 23802.143 814.42639 814.42639 Loop time of 132.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.778 hours/ns, 7.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.19 | 132.19 | 132.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 0.03 Output | 8.2362e-05 | 8.2362e-05 | 8.2362e-05 | 0.0 | 0.00 Modify | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.11 Other | | 0.02042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239136.0 ave 239136 max 239136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239136 Ave neighs/atom = 119.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789676605803, Press = -0.129824576716808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8387.3112 -8387.3112 -8475.0833 -8475.0833 339.68718 339.68718 23802.143 23802.143 814.42639 814.42639 336000 -8387.2133 -8387.2133 -8471.2576 -8471.2576 325.25999 325.25999 23815.212 23815.212 220.24038 220.24038 Loop time of 132.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.833 hours/ns, 7.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.39 | 132.39 | 132.39 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 0.03 Output | 9.005e-05 | 9.005e-05 | 9.005e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.12 Other | | 0.02054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239566.0 ave 239566 max 239566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239566 Ave neighs/atom = 119.78300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781361979029, Press = -0.203274819807128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8387.2133 -8387.2133 -8471.2576 -8471.2576 325.25999 325.25999 23815.212 23815.212 220.24038 220.24038 337000 -8390.732 -8390.732 -8474.8179 -8474.8179 325.42085 325.42085 23819.22 23819.22 -537.30959 -537.30959 Loop time of 131.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.501 hours/ns, 7.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.2 | 131.2 | 131.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034143 | 0.034143 | 0.034143 | 0.0 | 0.03 Output | 9.256e-05 | 9.256e-05 | 9.256e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.12 Other | | 0.0206 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239530.0 ave 239530 max 239530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239530 Ave neighs/atom = 119.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779160440359, Press = -0.128788395797095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8390.732 -8390.732 -8474.8179 -8474.8179 325.42085 325.42085 23819.22 23819.22 -537.30959 -537.30959 338000 -8387.7333 -8387.7333 -8473.9644 -8473.9644 333.72353 333.72353 23802.064 23802.064 939.44207 939.44207 Loop time of 133.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.220 hours/ns, 7.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.77 | 133.77 | 133.77 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 0.03 Output | 0.00017079 | 0.00017079 | 0.00017079 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.12 Other | | 0.02353 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239276.0 ave 239276 max 239276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239276 Ave neighs/atom = 119.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785595738636, Press = -0.16723696445877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8387.7333 -8387.7333 -8473.9644 -8473.9644 333.72353 333.72353 23802.064 23802.064 939.44207 939.44207 339000 -8383.3449 -8383.3449 -8472.4519 -8472.4519 344.85351 344.85351 23821.095 23821.095 -117.85677 -117.85677 Loop time of 147.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.048 hours/ns, 6.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.52 | 147.52 | 147.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03977 | 0.03977 | 0.03977 | 0.0 | 0.03 Output | 9.2693e-05 | 9.2693e-05 | 9.2693e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.12 Other | | 0.02766 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239520.0 ave 239520 max 239520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239520 Ave neighs/atom = 119.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791622775017, Press = -0.406027126049968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8383.3449 -8383.3449 -8472.4519 -8472.4519 344.85351 344.85351 23821.095 23821.095 -117.85677 -117.85677 340000 -8386.1361 -8386.1361 -8474.2378 -8474.2378 340.96295 340.96295 23863.63 23863.63 -3299.4641 -3299.4641 Loop time of 136.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.020 hours/ns, 7.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.65 | 136.65 | 136.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036355 | 0.036355 | 0.036355 | 0.0 | 0.03 Output | 8.8747e-05 | 8.8747e-05 | 8.8747e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.12 Other | | 0.02362 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239196.0 ave 239196 max 239196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239196 Ave neighs/atom = 119.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796193009084, Press = -0.093695032403591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8386.1361 -8386.1361 -8474.2378 -8474.2378 340.96295 340.96295 23863.63 23863.63 -3299.4641 -3299.4641 341000 -8385.9795 -8385.9795 -8474.033 -8474.033 340.77603 340.77603 23783.558 23783.558 2240.4673 2240.4673 Loop time of 153.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.663 hours/ns, 6.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.33 | 153.33 | 153.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041365 | 0.041365 | 0.041365 | 0.0 | 0.03 Output | 8.6587e-05 | 8.6587e-05 | 8.6587e-05 | 0.0 | 0.00 Modify | 0.18579 | 0.18579 | 0.18579 | 0.0 | 0.12 Other | | 0.02838 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238734.0 ave 238734 max 238734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238734 Ave neighs/atom = 119.36700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795265962182, Press = 0.010916908367536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8385.9795 -8385.9795 -8474.033 -8474.033 340.77603 340.77603 23783.558 23783.558 2240.4673 2240.4673 342000 -8389.2918 -8389.2918 -8475.2398 -8475.2398 332.62776 332.62776 23805.846 23805.846 326.32375 326.32375 Loop time of 130.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.244 hours/ns, 7.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034155 | 0.034155 | 0.034155 | 0.0 | 0.03 Output | 9.0388e-05 | 9.0388e-05 | 9.0388e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.12 Other | | 0.02092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239986.0 ave 239986 max 239986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239986 Ave neighs/atom = 119.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801391200712, Press = -0.326722789549229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8389.2918 -8389.2918 -8475.2398 -8475.2398 332.62776 332.62776 23805.846 23805.846 326.32375 326.32375 343000 -8384.3734 -8384.3734 -8473.5944 -8473.5944 345.29463 345.29463 23836.838 23836.838 -1303.0551 -1303.0551 Loop time of 133.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.172 hours/ns, 7.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.58 | 133.58 | 133.58 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037164 | 0.037164 | 0.037164 | 0.0 | 0.03 Output | 0.00012224 | 0.00012224 | 0.00012224 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.13 Other | | 0.0291 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239432.0 ave 239432 max 239432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239432 Ave neighs/atom = 119.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81015112703, Press = -0.154248433426865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8384.3734 -8384.3734 -8473.5944 -8473.5944 345.29463 345.29463 23836.838 23836.838 -1303.0551 -1303.0551 344000 -8387.1666 -8387.1666 -8473.6843 -8473.6843 334.83236 334.83236 23804.542 23804.542 892.05902 892.05902 Loop time of 132.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.806 hours/ns, 7.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.27 | 132.27 | 132.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.03 Output | 9.2578e-05 | 9.2578e-05 | 9.2578e-05 | 0.0 | 0.00 Modify | 0.16544 | 0.16544 | 0.16544 | 0.0 | 0.12 Other | | 0.02738 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238884.0 ave 238884 max 238884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238884 Ave neighs/atom = 119.44200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81208274606, Press = -0.11849989307632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8387.1666 -8387.1666 -8473.6843 -8473.6843 334.83236 334.83236 23804.542 23804.542 892.05902 892.05902 345000 -8388.1696 -8388.1696 -8473.3779 -8473.3779 329.76478 329.76478 23813.124 23813.124 236.0622 236.0622 Loop time of 129.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.101 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034851 | 0.034851 | 0.034851 | 0.0 | 0.03 Output | 9.409e-05 | 9.409e-05 | 9.409e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.12 Other | | 0.02264 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239384.0 ave 239384 max 239384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239384 Ave neighs/atom = 119.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819997121745, Press = -0.340728290672451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8388.1696 -8388.1696 -8473.3779 -8473.3779 329.76478 329.76478 23813.124 23813.124 236.0622 236.0622 346000 -8387.1095 -8387.1095 -8472.7404 -8472.7404 331.40076 331.40076 23849.224 23849.224 -2216.6008 -2216.6008 Loop time of 134.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.318 hours/ns, 7.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.13 | 134.13 | 134.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 0.03 Output | 8.63e-05 | 8.63e-05 | 8.63e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.12 Other | | 0.02209 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239318.0 ave 239318 max 239318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239318 Ave neighs/atom = 119.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824572589383, Press = -0.0737040397000927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8387.1095 -8387.1095 -8472.7404 -8472.7404 331.40076 331.40076 23849.224 23849.224 -2216.6008 -2216.6008 347000 -8388.0106 -8388.0106 -8472.9525 -8472.9525 328.73407 328.73407 23763.081 23763.081 3758.285 3758.285 Loop time of 133.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.115 hours/ns, 7.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.4 | 133.4 | 133.4 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.03 Output | 9.4348e-05 | 9.4348e-05 | 9.4348e-05 | 0.0 | 0.00 Modify | 0.15673 | 0.15673 | 0.15673 | 0.0 | 0.12 Other | | 0.02181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238672.0 ave 238672 max 238672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238672 Ave neighs/atom = 119.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835808215658, Press = -0.0190788413381564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8388.0106 -8388.0106 -8472.9525 -8472.9525 328.73407 328.73407 23763.081 23763.081 3758.285 3758.285 348000 -8385.341 -8385.341 -8473.2611 -8473.2611 340.25976 340.25976 23819.985 23819.985 -129.71281 -129.71281 Loop time of 132.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.698 hours/ns, 7.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 0.03 Output | 9.0167e-05 | 9.0167e-05 | 9.0167e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.12 Other | | 0.02363 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240302.0 ave 240302 max 240302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240302 Ave neighs/atom = 120.15100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84057609736, Press = -0.406864311355407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8385.341 -8385.341 -8473.2611 -8473.2611 340.25976 340.25976 23819.985 23819.985 -129.71281 -129.71281 349000 -8389.0935 -8389.0935 -8475.5015 -8475.5015 334.40798 334.40798 23826.327 23826.327 -1001.2502 -1001.2502 Loop time of 132.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.746 hours/ns, 7.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.08 | 132.08 | 132.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 0.03 Output | 8.4202e-05 | 8.4202e-05 | 8.4202e-05 | 0.0 | 0.00 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.12 Other | | 0.02053 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239242.0 ave 239242 max 239242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239242 Ave neighs/atom = 119.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842132794814, Press = -0.147139300087023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8389.0935 -8389.0935 -8475.5015 -8475.5015 334.40798 334.40798 23826.327 23826.327 -1001.2502 -1001.2502 350000 -8387.6778 -8387.6778 -8473.0673 -8473.0673 330.46592 330.46592 23803.859 23803.859 787.71409 787.71409 Loop time of 130.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.236 hours/ns, 7.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.24 | 130.24 | 130.24 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034682 | 0.034682 | 0.034682 | 0.0 | 0.03 Output | 9.3798e-05 | 9.3798e-05 | 9.3798e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.12 Other | | 0.02232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239146.0 ave 239146 max 239146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239146 Ave neighs/atom = 119.57300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85256215819, Press = -0.082162137361533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8387.6778 -8387.6778 -8473.0673 -8473.0673 330.46592 330.46592 23803.859 23803.859 787.71409 787.71409 351000 -8388.2706 -8388.2706 -8473.2948 -8473.2948 329.05238 329.05238 23804.146 23804.146 848.5227 848.5227 Loop time of 131.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.651 hours/ns, 7.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.73 | 131.73 | 131.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 0.03 Output | 9.8053e-05 | 9.8053e-05 | 9.8053e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.12 Other | | 0.02102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239534.0 ave 239534 max 239534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239534 Ave neighs/atom = 119.76700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852004949737, Press = -0.276225105535211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8388.2706 -8388.2706 -8473.2948 -8473.2948 329.05238 329.05238 23804.146 23804.146 848.5227 848.5227 352000 -8391.1435 -8391.1435 -8474.7555 -8474.7555 323.5872 323.5872 23851.25 23851.25 -2694.6634 -2694.6634 Loop time of 131.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.459 hours/ns, 7.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.04 | 131.04 | 131.04 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 0.03 Output | 8.4852e-05 | 8.4852e-05 | 8.4852e-05 | 0.0 | 0.00 Modify | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.12 Other | | 0.02244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239650.0 ave 239650 max 239650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239650 Ave neighs/atom = 119.82500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852196459889, Press = -0.217237260233828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8391.1435 -8391.1435 -8474.7555 -8474.7555 323.5872 323.5872 23851.25 23851.25 -2694.6634 -2694.6634 353000 -8386.3668 -8386.3668 -8471.3919 -8471.3919 329.056 329.056 23789.95 23789.95 2113.9616 2113.9616 Loop time of 130.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.281 hours/ns, 7.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.4 | 130.4 | 130.4 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03422 | 0.03422 | 0.03422 | 0.0 | 0.03 Output | 9.0804e-05 | 9.0804e-05 | 9.0804e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.12 Other | | 0.02083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238752.0 ave 238752 max 238752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238752 Ave neighs/atom = 119.37600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843871921366, Press = 0.11498004795736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8386.3668 -8386.3668 -8471.3919 -8471.3919 329.056 329.056 23789.95 23789.95 2113.9616 2113.9616 354000 -8388.0979 -8388.0979 -8473.9227 -8473.9227 332.15077 332.15077 23787.461 23787.461 1909.2793 1909.2793 Loop time of 130.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.130 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.85 | 129.85 | 129.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 0.03 Output | 9.2956e-05 | 9.2956e-05 | 9.2956e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.12 Other | | 0.02354 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239908.0 ave 239908 max 239908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239908 Ave neighs/atom = 119.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844958953516, Press = -0.351007799232656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8388.0979 -8388.0979 -8473.9227 -8473.9227 332.15077 332.15077 23787.461 23787.461 1909.2793 1909.2793 355000 -8386.5013 -8386.5013 -8473.1172 -8473.1172 335.2127 335.2127 23846.85 23846.85 -1978.1181 -1978.1181 Loop time of 131.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.646 hours/ns, 7.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.7 | 131.7 | 131.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036092 | 0.036092 | 0.036092 | 0.0 | 0.03 Output | 9.9883e-05 | 9.9883e-05 | 9.9883e-05 | 0.0 | 0.00 Modify | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.13 Other | | 0.02758 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239836.0 ave 239836 max 239836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239836 Ave neighs/atom = 119.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854590587187, Press = -0.223769477186878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8386.5013 -8386.5013 -8473.1172 -8473.1172 335.2127 335.2127 23846.85 23846.85 -1978.1181 -1978.1181 356000 -8389.4397 -8389.4397 -8472.9311 -8472.9311 323.12021 323.12021 23796.382 23796.382 1301.3722 1301.3722 Loop time of 131.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.559 hours/ns, 7.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.4 | 131.4 | 131.4 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.03 Output | 8.7608e-05 | 8.7608e-05 | 8.7608e-05 | 0.0 | 0.00 Modify | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.12 Other | | 0.02338 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238870.0 ave 238870 max 238870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238870 Ave neighs/atom = 119.43500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862348889001, Press = 0.00405801197383821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8389.4397 -8389.4397 -8472.9311 -8472.9311 323.12021 323.12021 23796.382 23796.382 1301.3722 1301.3722 357000 -8386.2092 -8386.2092 -8472.9471 -8472.9471 335.68483 335.68483 23799.709 23799.709 1286.0184 1286.0184 Loop time of 133.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.080 hours/ns, 7.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.27 | 133.27 | 133.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035432 | 0.035432 | 0.035432 | 0.0 | 0.03 Output | 8.6076e-05 | 8.6076e-05 | 8.6076e-05 | 0.0 | 0.00 Modify | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.12 Other | | 0.02247 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239658.0 ave 239658 max 239658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239658 Ave neighs/atom = 119.82900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86865123318, Press = -0.315896128865683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8386.2092 -8386.2092 -8472.9471 -8472.9471 335.68483 335.68483 23799.709 23799.709 1286.0184 1286.0184 358000 -8386.6156 -8386.6156 -8473.1678 -8473.1678 334.96606 334.96606 23871.025 23871.025 -3578.7142 -3578.7142 Loop time of 129.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.851 hours/ns, 7.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.86 | 128.86 | 128.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 0.03 Output | 7.8786e-05 | 7.8786e-05 | 7.8786e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.12 Other | | 0.02156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239644.0 ave 239644 max 239644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239644 Ave neighs/atom = 119.82200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870047077505, Press = -0.246615625472486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8386.6156 -8386.6156 -8473.1678 -8473.1678 334.96606 334.96606 23871.025 23871.025 -3578.7142 -3578.7142 359000 -8388.2283 -8388.2283 -8475.1896 -8475.1896 336.5493 336.5493 23798.174 23798.174 1229.3342 1229.3342 Loop time of 129.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.098 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.74 | 129.74 | 129.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.03 Output | 9.2717e-05 | 9.2717e-05 | 9.2717e-05 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.12 Other | | 0.02357 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238530.0 ave 238530 max 238530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238530 Ave neighs/atom = 119.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880864170666, Press = 0.213994353732454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8388.2283 -8388.2283 -8475.1896 -8475.1896 336.5493 336.5493 23798.174 23798.174 1229.3342 1229.3342 360000 -8384.2498 -8384.2498 -8472.584 -8472.584 341.86242 341.86242 23799.254 23799.254 1503.5384 1503.5384 Loop time of 154.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.919 hours/ns, 6.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.24 | 154.24 | 154.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041957 | 0.041957 | 0.041957 | 0.0 | 0.03 Output | 9.162e-05 | 9.162e-05 | 9.162e-05 | 0.0 | 0.00 Modify | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.12 Other | | 0.03156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239508.0 ave 239508 max 239508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239508 Ave neighs/atom = 119.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886012528224, Press = -0.236022154857535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8384.2498 -8384.2498 -8472.584 -8472.584 341.86242 341.86242 23799.254 23799.254 1503.5384 1503.5384 361000 -8389.4744 -8389.4744 -8474.6436 -8474.6436 329.6134 329.6134 23835.868 23835.868 -1443.7499 -1443.7499 Loop time of 153.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.737 hours/ns, 6.500 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.6 | 153.6 | 153.6 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04113 | 0.04113 | 0.04113 | 0.0 | 0.03 Output | 0.00016328 | 0.00016328 | 0.00016328 | 0.0 | 0.00 Modify | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.12 Other | | 0.02735 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239694.0 ave 239694 max 239694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239694 Ave neighs/atom = 119.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891047254945, Press = -0.186329477992439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8389.4744 -8389.4744 -8474.6436 -8474.6436 329.6134 329.6134 23835.868 23835.868 -1443.7499 -1443.7499 362000 -8392.3518 -8392.3518 -8475.717 -8475.717 322.63203 322.63203 23801.564 23801.564 610.56574 610.56574 Loop time of 140.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.166 hours/ns, 7.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.76 | 140.76 | 140.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.03 Output | 8.7921e-05 | 8.7921e-05 | 8.7921e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 0.12 Other | | 0.02771 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238980.0 ave 238980 max 238980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238980 Ave neighs/atom = 119.49000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889924779522, Press = -0.0385612694044173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8392.3518 -8392.3518 -8475.717 -8475.717 322.63203 322.63203 23801.564 23801.564 610.56574 610.56574 363000 -8387.0625 -8387.0625 -8473.9097 -8473.9097 336.10759 336.10759 23793.697 23793.697 1588.1544 1588.1544 Loop time of 130.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.290 hours/ns, 7.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.43 | 130.43 | 130.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034816 | 0.034816 | 0.034816 | 0.0 | 0.03 Output | 8.5929e-05 | 8.5929e-05 | 8.5929e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.12 Other | | 0.0226 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239432.0 ave 239432 max 239432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239432 Ave neighs/atom = 119.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883436138835, Press = -0.335461850897621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8387.0625 -8387.0625 -8473.9097 -8473.9097 336.10759 336.10759 23793.697 23793.697 1588.1544 1588.1544 364000 -8391.9905 -8391.9905 -8475.277 -8475.277 322.32748 322.32748 23883.591 23883.591 -4972.315 -4972.315 Loop time of 132.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.851 hours/ns, 7.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.45 | 132.45 | 132.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 0.03 Output | 9.9195e-05 | 9.9195e-05 | 9.9195e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.12 Other | | 0.0209 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239766.0 ave 239766 max 239766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239766 Ave neighs/atom = 119.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877060088599, Press = -0.202156943396001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8391.9905 -8391.9905 -8475.277 -8475.277 322.32748 322.32748 23883.591 23883.591 -4972.315 -4972.315 365000 -8389.7145 -8389.7145 -8473.9829 -8473.9829 326.12718 326.12718 23795.351 23795.351 1361.8143 1361.8143 Loop time of 130.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.331 hours/ns, 7.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.58 | 130.58 | 130.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.03 Output | 9.9469e-05 | 9.9469e-05 | 9.9469e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.12 Other | | 0.02128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238158.0 ave 238158 max 238158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238158 Ave neighs/atom = 119.07900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878933353275, Press = 0.09277668754844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8389.7145 -8389.7145 -8473.9829 -8473.9829 326.12718 326.12718 23795.351 23795.351 1361.8143 1361.8143 366000 -8388.0937 -8388.0937 -8473.7966 -8473.7966 331.67905 331.67905 23792.743 23792.743 1676.8004 1676.8004 Loop time of 129.844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.068 hours/ns, 7.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.63 | 129.63 | 129.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034536 | 0.034536 | 0.034536 | 0.0 | 0.03 Output | 8.8777e-05 | 8.8777e-05 | 8.8777e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.12 Other | | 0.02218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239686.0 ave 239686 max 239686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239686 Ave neighs/atom = 119.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88304181615, Press = -0.241638050632042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8388.0937 -8388.0937 -8473.7966 -8473.7966 331.67905 331.67905 23792.743 23792.743 1676.8004 1676.8004 367000 -8387.1573 -8387.1573 -8473.6757 -8473.6757 334.83549 334.83549 23848.428 23848.428 -2210.7226 -2210.7226 Loop time of 132.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.683 hours/ns, 7.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.83 | 131.83 | 131.83 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 0.03 Output | 9.4063e-05 | 9.4063e-05 | 9.4063e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.12 Other | | 0.02752 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239756.0 ave 239756 max 239756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239756 Ave neighs/atom = 119.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890594183694, Press = -0.187384978881935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8387.1573 -8387.1573 -8473.6757 -8473.6757 334.83549 334.83549 23848.428 23848.428 -2210.7226 -2210.7226 368000 -8387.4621 -8387.4621 -8474.2453 -8474.2453 335.8598 335.8598 23808.826 23808.826 521.43155 521.43155 Loop time of 132.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.723 hours/ns, 7.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.98 | 131.98 | 131.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03626 | 0.03626 | 0.03626 | 0.0 | 0.03 Output | 9.2597e-05 | 9.2597e-05 | 9.2597e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.12 Other | | 0.02602 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238856.0 ave 238856 max 238856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238856 Ave neighs/atom = 119.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891318906621, Press = 0.0351143717109776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8387.4621 -8387.4621 -8474.2453 -8474.2453 335.8598 335.8598 23808.826 23808.826 521.43155 521.43155 369000 -8386.2613 -8386.2613 -8470.6319 -8470.6319 326.52277 326.52277 23789.588 23789.588 2324.7935 2324.7935 Loop time of 137.962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.323 hours/ns, 7.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.72 | 137.72 | 137.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.03 Output | 8.5332e-05 | 8.5332e-05 | 8.5332e-05 | 0.0 | 0.00 Modify | 0.1722 | 0.1722 | 0.1722 | 0.0 | 0.12 Other | | 0.02876 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239388.0 ave 239388 max 239388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239388 Ave neighs/atom = 119.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890829291811, Press = -0.266274183756735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8386.2613 -8386.2613 -8470.6319 -8470.6319 326.52277 326.52277 23789.588 23789.588 2324.7935 2324.7935 370000 -8391.5212 -8391.5212 -8476.2984 -8476.2984 328.09638 328.09638 23848.976 23848.976 -2675.3997 -2675.3997 Loop time of 132.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.785 hours/ns, 7.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.22 | 132.22 | 132.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034393 | 0.034393 | 0.034393 | 0.0 | 0.03 Output | 8.8984e-05 | 8.8984e-05 | 8.8984e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.12 Other | | 0.02042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239880.0 ave 239880 max 239880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239880 Ave neighs/atom = 119.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881560071483, Press = -0.242630671975872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8391.5212 -8391.5212 -8476.2984 -8476.2984 328.09638 328.09638 23848.976 23848.976 -2675.3997 -2675.3997 371000 -8387.02 -8387.02 -8473.4695 -8473.4695 334.56841 334.56841 23816.415 23816.415 0.75712307 0.75712307 Loop time of 131.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.662 hours/ns, 7.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.76 | 131.76 | 131.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 0.03 Output | 9.3067e-05 | 9.3067e-05 | 9.3067e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.12 Other | | 0.02542 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238862.0 ave 238862 max 238862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238862 Ave neighs/atom = 119.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880404496782, Press = 0.0718922419607623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8387.02 -8387.02 -8473.4695 -8473.4695 334.56841 334.56841 23816.415 23816.415 0.75712307 0.75712307 372000 -8389.7882 -8389.7882 -8473.9918 -8473.9918 325.8768 325.8768 23787.686 23787.686 1884.8509 1884.8509 Loop time of 161.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.948 hours/ns, 6.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.53 | 161.53 | 161.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.03 Output | 9.2156e-05 | 9.2156e-05 | 9.2156e-05 | 0.0 | 0.00 Modify | 0.20075 | 0.20075 | 0.20075 | 0.0 | 0.12 Other | | 0.03272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239186.0 ave 239186 max 239186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239186 Ave neighs/atom = 119.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875957300155, Press = -0.222551412465866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8389.7882 -8389.7882 -8473.9918 -8473.9918 325.8768 325.8768 23787.686 23787.686 1884.8509 1884.8509 373000 -8387.8646 -8387.8646 -8472.9957 -8472.9957 329.46603 329.46603 23840.963 23840.963 -1630.2716 -1630.2716 Loop time of 143.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.874 hours/ns, 6.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.31 | 143.31 | 143.31 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037993 | 0.037993 | 0.037993 | 0.0 | 0.03 Output | 9.3572e-05 | 9.3572e-05 | 9.3572e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.12 Other | | 0.02523 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239948.0 ave 239948 max 239948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239948 Ave neighs/atom = 119.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872890357097, Press = -0.201866717879243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8387.8646 -8387.8646 -8472.9957 -8472.9957 329.46603 329.46603 23840.963 23840.963 -1630.2716 -1630.2716 374000 -8388.1288 -8388.1288 -8474.0026 -8474.0026 332.34067 332.34067 23817.542 23817.542 -173.24004 -173.24004 Loop time of 130.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.170 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034759 | 0.034759 | 0.034759 | 0.0 | 0.03 Output | 8.4987e-05 | 8.4987e-05 | 8.4987e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.12 Other | | 0.02218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238928.0 ave 238928 max 238928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238928 Ave neighs/atom = 119.46400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876452711541, Press = 0.0225683275636433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8388.1288 -8388.1288 -8474.0026 -8474.0026 332.34067 332.34067 23817.542 23817.542 -173.24004 -173.24004 375000 -8388.9949 -8388.9949 -8474.1833 -8474.1833 329.68767 329.68767 23770.758 23770.758 2981.6074 2981.6074 Loop time of 140.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.056 hours/ns, 7.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.36 | 140.36 | 140.36 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 0.03 Output | 0.00015671 | 0.00015671 | 0.00015671 | 0.0 | 0.00 Modify | 0.176 | 0.176 | 0.176 | 0.0 | 0.13 Other | | 0.02959 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239358.0 ave 239358 max 239358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239358 Ave neighs/atom = 119.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872568009504, Press = -0.221770641634545 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8388.9949 -8388.9949 -8474.1833 -8474.1833 329.68767 329.68767 23770.758 23770.758 2981.6074 2981.6074 376000 -8385.1538 -8385.1538 -8472.865 -8472.865 339.45162 339.45162 23864.734 23864.734 -3282.5932 -3282.5932 Loop time of 142.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.531 hours/ns, 7.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.06 | 142.06 | 142.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 0.03 Output | 9.4953e-05 | 9.4953e-05 | 9.4953e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 0.13 Other | | 0.0298 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240218.0 ave 240218 max 240218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240218 Ave neighs/atom = 120.10900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875557381, Press = -0.35508614409046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8385.1538 -8385.1538 -8472.865 -8472.865 339.45162 339.45162 23864.734 23864.734 -3282.5932 -3282.5932 377000 -8389.9515 -8389.9515 -8473.264 -8473.264 322.42776 322.42776 23817.472 23817.472 -252.98426 -252.98426 Loop time of 158.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.007 hours/ns, 6.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.15 | 158.15 | 158.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04339 | 0.04339 | 0.04339 | 0.0 | 0.03 Output | 9.5153e-05 | 9.5153e-05 | 9.5153e-05 | 0.0 | 0.00 Modify | 0.19739 | 0.19739 | 0.19739 | 0.0 | 0.12 Other | | 0.03382 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238654.0 ave 238654 max 238654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238654 Ave neighs/atom = 119.32700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876692749624, Press = 0.0425992541434099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8389.9515 -8389.9515 -8473.264 -8473.264 322.42776 322.42776 23817.472 23817.472 -252.98426 -252.98426 378000 -8386.3291 -8386.3291 -8471.3531 -8471.3531 329.0513 329.0513 23800.389 23800.389 1314.5768 1314.5768 Loop time of 132.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.744 hours/ns, 7.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.03 Output | 9.1373e-05 | 9.1373e-05 | 9.1373e-05 | 0.0 | 0.00 Modify | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.12 Other | | 0.02825 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239466.0 ave 239466 max 239466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239466 Ave neighs/atom = 119.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873858431631, Press = -0.118526397360315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8386.3291 -8386.3291 -8471.3531 -8471.3531 329.0513 329.0513 23800.389 23800.389 1314.5768 1314.5768 379000 -8389.8323 -8389.8323 -8475.2319 -8475.2319 330.50544 330.50544 23815.816 23815.816 -328.65072 -328.65072 Loop time of 136.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.847 hours/ns, 7.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.02 | 136.02 | 136.02 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036554 | 0.036554 | 0.036554 | 0.0 | 0.03 Output | 8.6573e-05 | 8.6573e-05 | 8.6573e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.12 Other | | 0.02577 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239780.0 ave 239780 max 239780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239780 Ave neighs/atom = 119.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866958505917, Press = -0.172728982271866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8389.8323 -8389.8323 -8475.2319 -8475.2319 330.50544 330.50544 23815.816 23815.816 -328.65072 -328.65072 380000 -8389.1865 -8389.1865 -8474.7697 -8474.7697 331.21566 331.21566 23823.713 23823.713 -703.67506 -703.67506 Loop time of 129.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.972 hours/ns, 7.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.29 | 129.29 | 129.29 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.03 Output | 8.9965e-05 | 8.9965e-05 | 8.9965e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.12 Other | | 0.02163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239306.0 ave 239306 max 239306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239306 Ave neighs/atom = 119.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864285977334, Press = -0.0644866512178027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8389.1865 -8389.1865 -8474.7697 -8474.7697 331.21566 331.21566 23823.713 23823.713 -703.67506 -703.67506 381000 -8387.9689 -8387.9689 -8472.5882 -8472.5882 327.48525 327.48525 23785.932 23785.932 2266.0455 2266.0455 Loop time of 144.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.147 hours/ns, 6.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.29 | 144.29 | 144.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 0.03 Output | 8.7422e-05 | 8.7422e-05 | 8.7422e-05 | 0.0 | 0.00 Modify | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.12 Other | | 0.02792 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857350970005, Press = -0.0933203588859503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8387.9689 -8387.9689 -8472.5882 -8472.5882 327.48525 327.48525 23785.932 23785.932 2266.0455 2266.0455 382000 -8387.4042 -8387.4042 -8473.6489 -8473.6489 333.77607 333.77607 23829.531 23829.531 -954.46024 -954.46024 Loop time of 131.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.404 hours/ns, 7.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.85 | 130.85 | 130.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034229 | 0.034229 | 0.034229 | 0.0 | 0.03 Output | 8.5553e-05 | 8.5553e-05 | 8.5553e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.12 Other | | 0.0211 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239896.0 ave 239896 max 239896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239896 Ave neighs/atom = 119.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860195050317, Press = -0.293550067810626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8387.4042 -8387.4042 -8473.6489 -8473.6489 333.77607 333.77607 23829.531 23829.531 -954.46024 -954.46024 383000 -8386.6553 -8386.6553 -8474.9245 -8474.9245 341.61101 341.61101 23845.343 23845.343 -2183.3513 -2183.3513 Loop time of 131.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.420 hours/ns, 7.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 0.03 Output | 9.3697e-05 | 9.3697e-05 | 9.3697e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.12 Other | | 0.02156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239220.0 ave 239220 max 239220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239220 Ave neighs/atom = 119.61000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858884962503, Press = -0.043520648773175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8386.6553 -8386.6553 -8474.9245 -8474.9245 341.61101 341.61101 23845.343 23845.343 -2183.3513 -2183.3513 384000 -8389.5139 -8389.5139 -8473.2674 -8473.2674 324.13471 324.13471 23771.241 23771.241 2926.6411 2926.6411 Loop time of 142.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.452 hours/ns, 7.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.78 | 141.78 | 141.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039598 | 0.039598 | 0.039598 | 0.0 | 0.03 Output | 0.00011224 | 0.00011224 | 0.00011224 | 0.0 | 0.00 Modify | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.13 Other | | 0.02949 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238882.0 ave 238882 max 238882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238882 Ave neighs/atom = 119.44100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862945230524, Press = -0.0279966618051398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8389.5139 -8389.5139 -8473.2674 -8473.2674 324.13471 324.13471 23771.241 23771.241 2926.6411 2926.6411 385000 -8384.2624 -8384.2624 -8471.0524 -8471.0524 335.88608 335.88608 23823.588 23823.588 -183.55137 -183.55137 Loop time of 137.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.258 hours/ns, 7.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.5 | 137.5 | 137.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036768 | 0.036768 | 0.036768 | 0.0 | 0.03 Output | 9.1743e-05 | 9.1743e-05 | 9.1743e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 0.12 Other | | 0.02468 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240150.0 ave 240150 max 240150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240150 Ave neighs/atom = 120.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865191757732, Press = -0.397884960959432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8384.2624 -8384.2624 -8471.0524 -8471.0524 335.88608 335.88608 23823.588 23823.588 -183.55137 -183.55137 386000 -8388.3 -8388.3 -8472.8015 -8472.8015 327.02945 327.02945 23841.852 23841.852 -1755.5991 -1755.5991 Loop time of 171.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.685 hours/ns, 5.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.37 | 171.37 | 171.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 0.03 Output | 0.00015175 | 0.00015175 | 0.00015175 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.12 Other | | 0.0333 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308.0 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 119.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866295101693, Press = -0.0222480794097355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8388.3 -8388.3 -8472.8015 -8472.8015 327.02945 327.02945 23841.852 23841.852 -1755.5991 -1755.5991 387000 -8391.4305 -8391.4305 -8474.5821 -8474.5821 321.80528 321.80528 23788.128 23788.128 1527.1919 1527.1919 Loop time of 144.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.194 hours/ns, 6.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.45 | 144.45 | 144.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039521 | 0.039521 | 0.039521 | 0.0 | 0.03 Output | 9.3594e-05 | 9.3594e-05 | 9.3594e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 0.12 Other | | 0.02973 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238790.0 ave 238790 max 238790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238790 Ave neighs/atom = 119.39500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863663030596, Press = -0.0930850599480067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8391.4305 -8391.4305 -8474.5821 -8474.5821 321.80528 321.80528 23788.128 23788.128 1527.1919 1527.1919 388000 -8387.0505 -8387.0505 -8472.5721 -8472.5721 330.97755 330.97755 23821.114 23821.114 -216.35271 -216.35271 Loop time of 144.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.066 hours/ns, 6.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.99 | 143.99 | 143.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 0.03 Output | 7.8604e-05 | 7.8604e-05 | 7.8604e-05 | 0.0 | 0.00 Modify | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.12 Other | | 0.02929 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239968.0 ave 239968 max 239968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239968 Ave neighs/atom = 119.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856342787185, Press = -0.236341700085009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8387.0505 -8387.0505 -8472.5721 -8472.5721 330.97755 330.97755 23821.114 23821.114 -216.35271 -216.35271 389000 -8390.3843 -8390.3843 -8476.2428 -8476.2428 332.28108 332.28108 23831.299 23831.299 -1520.1249 -1520.1249 Loop time of 163.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.419 hours/ns, 6.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.23 | 163.23 | 163.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 0.03 Output | 9.2301e-05 | 9.2301e-05 | 9.2301e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 0.12 Other | | 0.03325 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239224.0 ave 239224 max 239224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239224 Ave neighs/atom = 119.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852693878359, Press = -0.122246706474186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8390.3843 -8390.3843 -8476.2428 -8476.2428 332.28108 332.28108 23831.299 23831.299 -1520.1249 -1520.1249 390000 -8388.1701 -8388.1701 -8475.7224 -8475.7224 338.83679 338.83679 23781.767 23781.767 2143.8428 2143.8428 Loop time of 144.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.030 hours/ns, 6.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.86 | 143.86 | 143.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 0.03 Output | 9.1438e-05 | 9.1438e-05 | 9.1438e-05 | 0.0 | 0.00 Modify | 0.1805 | 0.1805 | 0.1805 | 0.0 | 0.13 Other | | 0.02926 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239114.0 ave 239114 max 239114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239114 Ave neighs/atom = 119.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859833273654, Press = 0.0773571268799618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8388.1701 -8388.1701 -8475.7224 -8475.7224 338.83679 338.83679 23781.767 23781.767 2143.8428 2143.8428 391000 -8383.0756 -8383.0756 -8473.966 -8473.966 351.75524 351.75524 23801.926 23801.926 1187.625 1187.625 Loop time of 141.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.316 hours/ns, 7.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.29 | 141.29 | 141.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.03 Output | 9.2361e-05 | 9.2361e-05 | 9.2361e-05 | 0.0 | 0.00 Modify | 0.17758 | 0.17758 | 0.17758 | 0.0 | 0.13 Other | | 0.02913 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239790.0 ave 239790 max 239790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239790 Ave neighs/atom = 119.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864019048015, Press = -0.428798097154532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8383.0756 -8383.0756 -8473.966 -8473.966 351.75524 351.75524 23801.926 23801.926 1187.625 1187.625 392000 -8390.1938 -8390.1938 -8472.917 -8472.917 320.14766 320.14766 23844.107 23844.107 -2055.151 -2055.151 Loop time of 132.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.763 hours/ns, 7.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03507 | 0.03507 | 0.03507 | 0.0 | 0.03 Output | 9.5977e-05 | 9.5977e-05 | 9.5977e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.12 Other | | 0.02337 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871683640458, Press = -0.101474997246571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8390.1938 -8390.1938 -8472.917 -8472.917 320.14766 320.14766 23844.107 23844.107 -2055.151 -2055.151 393000 -8385.6366 -8385.6366 -8471.6996 -8471.6996 333.07271 333.07271 23803.615 23803.615 1253.9518 1253.9518 Loop time of 135.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.580 hours/ns, 7.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.06 | 135.06 | 135.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036543 | 0.036543 | 0.036543 | 0.0 | 0.03 Output | 8.7217e-05 | 8.7217e-05 | 8.7217e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.12 Other | | 0.02565 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239008.0 ave 239008 max 239008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239008 Ave neighs/atom = 119.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878512107891, Press = 0.00796562858941014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8385.6366 -8385.6366 -8471.6996 -8471.6996 333.07271 333.07271 23803.615 23803.615 1253.9518 1253.9518 394000 -8389.4132 -8389.4132 -8473.4571 -8473.4571 325.2584 325.2584 23797.022 23797.022 1221.1449 1221.1449 Loop time of 132.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.725 hours/ns, 7.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132 | 132 | 132 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 0.03 Output | 9.9079e-05 | 9.9079e-05 | 9.9079e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.12 Other | | 0.02175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239508.0 ave 239508 max 239508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239508 Ave neighs/atom = 119.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879792096226, Press = -0.245584333945462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8389.4132 -8389.4132 -8473.4571 -8473.4571 325.2584 325.2584 23797.022 23797.022 1221.1449 1221.1449 395000 -8388.2095 -8388.2095 -8473.0581 -8473.0581 328.37274 328.37274 23849.952 23849.952 -2300.6125 -2300.6125 Loop time of 162.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.095 hours/ns, 6.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.07 | 162.07 | 162.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.03 Output | 8.591e-05 | 8.591e-05 | 8.591e-05 | 0.0 | 0.00 Modify | 0.19819 | 0.19819 | 0.19819 | 0.0 | 0.12 Other | | 0.03116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239482.0 ave 239482 max 239482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239482 Ave neighs/atom = 119.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881736083137, Press = -0.145549977045741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8388.2095 -8388.2095 -8473.0581 -8473.0581 328.37274 328.37274 23849.952 23849.952 -2300.6125 -2300.6125 396000 -8386.673 -8386.673 -8472.1532 -8472.1532 330.81721 330.81721 23782.331 23782.331 2574.704 2574.704 Loop time of 129.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.840 hours/ns, 7.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.82 | 128.82 | 128.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033945 | 0.033945 | 0.033945 | 0.0 | 0.03 Output | 8.4199e-05 | 8.4199e-05 | 8.4199e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.12 Other | | 0.02156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238742.0 ave 238742 max 238742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238742 Ave neighs/atom = 119.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881193638573, Press = 0.265773262033338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8386.673 -8386.673 -8472.1532 -8472.1532 330.81721 330.81721 23782.331 23782.331 2574.704 2574.704 397000 -8386.3555 -8386.3555 -8472.8665 -8472.8665 334.80634 334.80634 23785.558 23785.558 2290.2778 2290.2778 Loop time of 138.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.531 hours/ns, 7.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.49 | 138.49 | 138.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 0.03 Output | 8.5527e-05 | 8.5527e-05 | 8.5527e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.12 Other | | 0.02292 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883930686834, Press = -0.328879739387783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8386.3555 -8386.3555 -8472.8665 -8472.8665 334.80634 334.80634 23785.558 23785.558 2290.2778 2290.2778 398000 -8388.5637 -8388.5637 -8474.7784 -8474.7784 333.65996 333.65996 23849.471 23849.471 -2427.6379 -2427.6379 Loop time of 128.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.823 hours/ns, 7.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.75 | 128.75 | 128.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033817 | 0.033817 | 0.033817 | 0.0 | 0.03 Output | 8.8145e-05 | 8.8145e-05 | 8.8145e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.12 Other | | 0.02138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239902.0 ave 239902 max 239902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239902 Ave neighs/atom = 119.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882063713049, Press = -0.119865475643104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8388.5637 -8388.5637 -8474.7784 -8474.7784 333.65996 333.65996 23849.471 23849.471 -2427.6379 -2427.6379 399000 -8388.7132 -8388.7132 -8473.7398 -8473.7398 329.06171 329.06171 23803.336 23803.336 908.14955 908.14955 Loop time of 131.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.448 hours/ns, 7.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131 | 131 | 131 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03506 | 0.03506 | 0.03506 | 0.0 | 0.03 Output | 9.3687e-05 | 9.3687e-05 | 9.3687e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.12 Other | | 0.0229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238834.0 ave 238834 max 238834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238834 Ave neighs/atom = 119.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882377834452, Press = 0.0480861623752367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8388.7132 -8388.7132 -8473.7398 -8473.7398 329.06171 329.06171 23803.336 23803.336 908.14955 908.14955 400000 -8388.4822 -8388.4822 -8473.0981 -8473.0981 327.47202 327.47202 23790.758 23790.758 1838.8262 1838.8262 Loop time of 134.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.482 hours/ns, 7.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.71 | 134.71 | 134.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035953 | 0.035953 | 0.035953 | 0.0 | 0.03 Output | 8.3557e-05 | 8.3557e-05 | 8.3557e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.12 Other | | 0.02401 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239536.0 ave 239536 max 239536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239536 Ave neighs/atom = 119.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874212311192, Press = -0.194048259995165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8388.4822 -8388.4822 -8473.0981 -8473.0981 327.47202 327.47202 23790.758 23790.758 1838.8262 1838.8262 401000 -8390.6777 -8390.6777 -8475.2184 -8475.2184 327.18113 327.18113 23839.265 23839.265 -1891.4443 -1891.4443 Loop time of 133.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.074 hours/ns, 7.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.24 | 133.24 | 133.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036649 | 0.036649 | 0.036649 | 0.0 | 0.03 Output | 8.5794e-05 | 8.5794e-05 | 8.5794e-05 | 0.0 | 0.00 Modify | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.12 Other | | 0.02672 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239820.0 ave 239820 max 239820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239820 Ave neighs/atom = 119.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873208493317, Press = -0.171247271356956 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8390.6777 -8390.6777 -8475.2184 -8475.2184 327.18113 327.18113 23839.265 23839.265 -1891.4443 -1891.4443 402000 -8385.601 -8385.601 -8475.4533 -8475.4533 347.73753 347.73753 23825.365 23825.365 -757.09816 -757.09816 Loop time of 139.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.683 hours/ns, 7.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.03 | 139.03 | 139.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.03 Output | 9.1663e-05 | 9.1663e-05 | 9.1663e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.12 Other | | 0.02531 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238802.0 ave 238802 max 238802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238802 Ave neighs/atom = 119.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865228632828, Press = 0.0154419141830575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8385.601 -8385.601 -8475.4533 -8475.4533 347.73753 347.73753 23825.365 23825.365 -757.09816 -757.09816 403000 -8388.5533 -8388.5533 -8473.6662 -8473.6662 329.39562 329.39562 23784.308 23784.308 2333.0213 2333.0213 Loop time of 136.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.839 hours/ns, 7.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.98 | 135.98 | 135.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 0.03 Output | 9.3709e-05 | 9.3709e-05 | 9.3709e-05 | 0.0 | 0.00 Modify | 0.16884 | 0.16884 | 0.16884 | 0.0 | 0.12 Other | | 0.02896 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308.0 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 119.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867311879682, Press = -0.0780186699803961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8388.5533 -8388.5533 -8473.6662 -8473.6662 329.39562 329.39562 23784.308 23784.308 2333.0213 2333.0213 404000 -8386.358 -8386.358 -8473.1688 -8473.1688 335.96654 335.96654 23841.992 23841.992 -1650.8493 -1650.8493 Loop time of 131.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.567 hours/ns, 7.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.43 | 131.43 | 131.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034737 | 0.034737 | 0.034737 | 0.0 | 0.03 Output | 8.6799e-05 | 8.6799e-05 | 8.6799e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.12 Other | | 0.0222 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239808.0 ave 239808 max 239808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239808 Ave neighs/atom = 119.90400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874423371583, Press = -0.31943546571009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8386.358 -8386.358 -8473.1688 -8473.1688 335.96654 335.96654 23841.992 23841.992 -1650.8493 -1650.8493 405000 -8390.3476 -8390.3476 -8475.0079 -8475.0079 327.64397 327.64397 23846.907 23846.907 -2345.0886 -2345.0886 Loop time of 138.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.545 hours/ns, 7.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.53 | 138.53 | 138.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 0.03 Output | 8.6526e-05 | 8.6526e-05 | 8.6526e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.12 Other | | 0.02675 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238950.0 ave 238950 max 238950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238950 Ave neighs/atom = 119.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877892033388, Press = 0.123621587165596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8390.3476 -8390.3476 -8475.0079 -8475.0079 327.64397 327.64397 23846.907 23846.907 -2345.0886 -2345.0886 406000 -8385.0204 -8385.0204 -8471.8748 -8471.8748 336.13552 336.13552 23790.512 23790.512 2177.3138 2177.3138 Loop time of 129.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.878 hours/ns, 7.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.95 | 128.95 | 128.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 0.03 Output | 8.6955e-05 | 8.6955e-05 | 8.6955e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.12 Other | | 0.02119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238830.0 ave 238830 max 238830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238830 Ave neighs/atom = 119.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881130799942, Press = -0.0572952071541886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8385.0204 -8385.0204 -8471.8748 -8471.8748 336.13552 336.13552 23790.512 23790.512 2177.3138 2177.3138 407000 -8389.6044 -8389.6044 -8475.2303 -8475.2303 331.38107 331.38107 23814.759 23814.759 -159.41674 -159.41674 Loop time of 138.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.500 hours/ns, 7.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.38 | 138.38 | 138.38 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036595 | 0.036595 | 0.036595 | 0.0 | 0.03 Output | 8.9303e-05 | 8.9303e-05 | 8.9303e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.12 Other | | 0.02262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239804.0 ave 239804 max 239804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239804 Ave neighs/atom = 119.90200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879374110046, Press = -0.184082389872308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8389.6044 -8389.6044 -8475.2303 -8475.2303 331.38107 331.38107 23814.759 23814.759 -159.41674 -159.41674 408000 -8389.2024 -8389.2024 -8472.5674 -8472.5674 322.63131 322.63131 23831.907 23831.907 -1040.3343 -1040.3343 Loop time of 130.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.217 hours/ns, 7.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.17 | 130.17 | 130.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 0.03 Output | 8.9005e-05 | 8.9005e-05 | 8.9005e-05 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.12 Other | | 0.02172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881277625363, Press = -0.061679893496468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8389.2024 -8389.2024 -8472.5674 -8472.5674 322.63131 322.63131 23831.907 23831.907 -1040.3343 -1040.3343 409000 -8387.6525 -8387.6525 -8474.3081 -8474.3081 335.36627 335.36627 23787.673 23787.673 1839.2046 1839.2046 Loop time of 139.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.870 hours/ns, 7.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.7 | 139.7 | 139.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.03 Output | 9.1339e-05 | 9.1339e-05 | 9.1339e-05 | 0.0 | 0.00 Modify | 0.17154 | 0.17154 | 0.17154 | 0.0 | 0.12 Other | | 0.02626 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873914640805, Press = 0.0246076780909827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8387.6525 -8387.6525 -8474.3081 -8474.3081 335.36627 335.36627 23787.673 23787.673 1839.2046 1839.2046 410000 -8390.4975 -8390.4975 -8474.9953 -8474.9953 327.01502 327.01502 23804.238 23804.238 515.23227 515.23227 Loop time of 146.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.738 hours/ns, 6.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.41 | 146.41 | 146.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 0.03 Output | 9.3539e-05 | 9.3539e-05 | 9.3539e-05 | 0.0 | 0.00 Modify | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.12 Other | | 0.02703 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239766.0 ave 239766 max 239766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239766 Ave neighs/atom = 119.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872399098615, Press = -0.376777273550028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8390.4975 -8390.4975 -8474.9953 -8474.9953 327.01502 327.01502 23804.238 23804.238 515.23227 515.23227 411000 -8381.3544 -8381.3544 -8469.7282 -8469.7282 342.01588 342.01588 23899.606 23899.606 -5038.4501 -5038.4501 Loop time of 131.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.457 hours/ns, 7.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.04 | 131.04 | 131.04 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034426 | 0.034426 | 0.034426 | 0.0 | 0.03 Output | 9.7401e-05 | 9.7401e-05 | 9.7401e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.12 Other | | 0.021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878845097345, Press = 0.00291428057282832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8381.3544 -8381.3544 -8469.7282 -8469.7282 342.01588 342.01588 23899.606 23899.606 -5038.4501 -5038.4501 412000 -8390.495 -8390.495 -8475.8158 -8475.8158 330.20027 330.20027 23787.86 23787.86 1550.6454 1550.6454 Loop time of 138.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.624 ns/day, 38.488 hours/ns, 7.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.32 | 138.32 | 138.32 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037335 | 0.037335 | 0.037335 | 0.0 | 0.03 Output | 0.00016471 | 0.00016471 | 0.00016471 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.12 Other | | 0.02586 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238240.0 ave 238240 max 238240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238240 Ave neighs/atom = 119.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882557969662, Press = 0.0105679762535526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8390.495 -8390.495 -8475.8158 -8475.8158 330.20027 330.20027 23787.86 23787.86 1550.6454 1550.6454 413000 -8387.4082 -8387.4082 -8473.2722 -8473.2722 332.30266 332.30266 23818.312 23818.312 -152.60713 -152.60713 Loop time of 158.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.082 hours/ns, 6.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.42 | 158.42 | 158.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 0.03 Output | 9.2969e-05 | 9.2969e-05 | 9.2969e-05 | 0.0 | 0.00 Modify | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.12 Other | | 0.03137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239662.0 ave 239662 max 239662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239662 Ave neighs/atom = 119.83100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878331208825, Press = -0.194141443939217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8387.4082 -8387.4082 -8473.2722 -8473.2722 332.30266 332.30266 23818.312 23818.312 -152.60713 -152.60713 414000 -8388.9747 -8388.9747 -8474.9428 -8474.9428 332.70527 332.70527 23837.744 23837.744 -1664.385 -1664.385 Loop time of 133.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.070 hours/ns, 7.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.23 | 133.23 | 133.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035833 | 0.035833 | 0.035833 | 0.0 | 0.03 Output | 8.4053e-05 | 8.4053e-05 | 8.4053e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.12 Other | | 0.02397 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239346.0 ave 239346 max 239346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239346 Ave neighs/atom = 119.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87243930199, Press = -0.0148602261353325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8388.9747 -8388.9747 -8474.9428 -8474.9428 332.70527 332.70527 23837.744 23837.744 -1664.385 -1664.385 415000 -8386.4021 -8386.4021 -8472.8515 -8472.8515 334.5681 334.5681 23789.724 23789.724 1910.086 1910.086 Loop time of 135.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.656 hours/ns, 7.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.34 | 135.34 | 135.34 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.03 Output | 0.00016299 | 0.00016299 | 0.00016299 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.12 Other | | 0.02234 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238952.0 ave 238952 max 238952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238952 Ave neighs/atom = 119.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867203040578, Press = -0.00968039321885187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8386.4021 -8386.4021 -8472.8515 -8472.8515 334.5681 334.5681 23789.724 23789.724 1910.086 1910.086 416000 -8391.9594 -8391.9594 -8472.7746 -8472.7746 312.76334 312.76334 23806.508 23806.508 524.41968 524.41968 Loop time of 144.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.117 hours/ns, 6.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.17 | 144.17 | 144.17 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039544 | 0.039544 | 0.039544 | 0.0 | 0.03 Output | 8.3255e-05 | 8.3255e-05 | 8.3255e-05 | 0.0 | 0.00 Modify | 0.17878 | 0.17878 | 0.17878 | 0.0 | 0.12 Other | | 0.02892 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239860.0 ave 239860 max 239860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239860 Ave neighs/atom = 119.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86516299054, Press = -0.352905743191579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8391.9594 -8391.9594 -8472.7746 -8472.7746 312.76334 312.76334 23806.508 23806.508 524.41968 524.41968 417000 -8387.6925 -8387.6925 -8473.9581 -8473.9581 333.85689 333.85689 23871.024 23871.024 -3864.0617 -3864.0617 Loop time of 131.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.474 hours/ns, 7.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.09 | 131.09 | 131.09 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03447 | 0.03447 | 0.03447 | 0.0 | 0.03 Output | 9.1953e-05 | 9.1953e-05 | 9.1953e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.12 Other | | 0.02166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239652.0 ave 239652 max 239652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239652 Ave neighs/atom = 119.82600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865138855938, Press = 0.0140842674296611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8387.6925 -8387.6925 -8473.9581 -8473.9581 333.85689 333.85689 23871.024 23871.024 -3864.0617 -3864.0617 418000 -8382.9556 -8382.9556 -8470.8792 -8470.8792 340.27361 340.27361 23798.075 23798.075 1763.1402 1763.1402 Loop time of 130.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.245 hours/ns, 7.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 0.03 Output | 8.6723e-05 | 8.6723e-05 | 8.6723e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.12 Other | | 0.0223 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238412.0 ave 238412 max 238412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238412 Ave neighs/atom = 119.20600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868232881368, Press = 0.0238979547859565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8382.9556 -8382.9556 -8470.8792 -8470.8792 340.27361 340.27361 23798.075 23798.075 1763.1402 1763.1402 419000 -8388.8785 -8388.8785 -8474.9197 -8474.9197 332.98813 332.98813 23820.543 23820.543 -581.78972 -581.78972 Loop time of 135.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.622 hours/ns, 7.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.22 | 135.22 | 135.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.03 Output | 8.4954e-05 | 8.4954e-05 | 8.4954e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.12 Other | | 0.02233 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239744.0 ave 239744 max 239744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239744 Ave neighs/atom = 119.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875945595533, Press = -0.169366680106444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8388.8785 -8388.8785 -8474.9197 -8474.9197 332.98813 332.98813 23820.543 23820.543 -581.78972 -581.78972 420000 -8382.3159 -8382.3159 -8473.5454 -8473.5454 353.06748 353.06748 23844.481 23844.481 -1802.8744 -1802.8744 Loop time of 141.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.258 hours/ns, 7.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.09 | 141.09 | 141.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.03 Output | 9.169e-05 | 9.169e-05 | 9.169e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.12 Other | | 0.02769 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239186.0 ave 239186 max 239186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239186 Ave neighs/atom = 119.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882301333173, Press = 0.016301626549331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8382.3159 -8382.3159 -8473.5454 -8473.5454 353.06748 353.06748 23844.481 23844.481 -1802.8744 -1802.8744 421000 -8388.8942 -8388.8942 -8474.0386 -8474.0386 329.5176 329.5176 23782.258 23782.258 2217.1626 2217.1626 Loop time of 131.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.640 hours/ns, 7.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.69 | 131.69 | 131.69 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.03 Output | 8.6591e-05 | 8.6591e-05 | 8.6591e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.12 Other | | 0.02171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238958.0 ave 238958 max 238958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238958 Ave neighs/atom = 119.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888029545578, Press = 0.0196078171407599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8388.8942 -8388.8942 -8474.0386 -8474.0386 329.5176 329.5176 23782.258 23782.258 2217.1626 2217.1626 422000 -8387.9647 -8387.9647 -8472.067 -8472.067 325.48459 325.48459 23805.669 23805.669 915.49828 915.49828 Loop time of 147.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.869 hours/ns, 6.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.88 | 146.88 | 146.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039709 | 0.039709 | 0.039709 | 0.0 | 0.03 Output | 0.00015861 | 0.00015861 | 0.00015861 | 0.0 | 0.00 Modify | 0.18045 | 0.18045 | 0.18045 | 0.0 | 0.12 Other | | 0.02802 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240098.0 ave 240098 max 240098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240098 Ave neighs/atom = 120.04900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891014894121, Press = -0.309341233810304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8387.9647 -8387.9647 -8472.067 -8472.067 325.48459 325.48459 23805.669 23805.669 915.49828 915.49828 423000 -8390.6742 -8390.6742 -8477.2612 -8477.2612 335.10074 335.10074 23870.566 23870.566 -4214.3961 -4214.3961 Loop time of 172.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.827 hours/ns, 5.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.88 | 171.88 | 171.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046565 | 0.046565 | 0.046565 | 0.0 | 0.03 Output | 9.417e-05 | 9.417e-05 | 9.417e-05 | 0.0 | 0.00 Modify | 0.21312 | 0.21312 | 0.21312 | 0.0 | 0.12 Other | | 0.03415 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239588.0 ave 239588 max 239588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239588 Ave neighs/atom = 119.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88431151311, Press = -0.00582791350001245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8390.6742 -8390.6742 -8477.2612 -8477.2612 335.10074 335.10074 23870.566 23870.566 -4214.3961 -4214.3961 424000 -8387.8703 -8387.8703 -8473.0786 -8473.0786 329.76499 329.76499 23796.64 23796.64 1457.9782 1457.9782 Loop time of 207.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.769 hours/ns, 4.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.62 | 207.62 | 207.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055989 | 0.055989 | 0.055989 | 0.0 | 0.03 Output | 0.00016986 | 0.00016986 | 0.00016986 | 0.0 | 0.00 Modify | 0.25686 | 0.25686 | 0.25686 | 0.0 | 0.12 Other | | 0.04096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238162.0 ave 238162 max 238162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238162 Ave neighs/atom = 119.08100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882916478107, Press = 0.0213297222079908 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8387.8703 -8387.8703 -8473.0786 -8473.0786 329.76499 329.76499 23796.64 23796.64 1457.9782 1457.9782 425000 -8384.0422 -8384.0422 -8470.1177 -8470.1177 333.12117 333.12117 23814.889 23814.889 618.24233 618.24233 Loop time of 141.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.335 hours/ns, 7.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.38 | 141.38 | 141.38 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037441 | 0.037441 | 0.037441 | 0.0 | 0.03 Output | 0.00010523 | 0.00010523 | 0.00010523 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.12 Other | | 0.02433 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882788048733, Press = -0.119662593945317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8384.0422 -8384.0422 -8470.1177 -8470.1177 333.12117 333.12117 23814.889 23814.889 618.24233 618.24233 426000 -8388.4833 -8388.4833 -8474.4495 -8474.4495 332.69798 332.69798 23833.479 23833.479 -1330.5783 -1330.5783 Loop time of 129.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.080 hours/ns, 7.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.68 | 129.68 | 129.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034487 | 0.034487 | 0.034487 | 0.0 | 0.03 Output | 8.4826e-05 | 8.4826e-05 | 8.4826e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.12 Other | | 0.02158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239506.0 ave 239506 max 239506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239506 Ave neighs/atom = 119.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890250848825, Press = -0.0655176277663937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8388.4833 -8388.4833 -8474.4495 -8474.4495 332.69798 332.69798 23833.479 23833.479 -1330.5783 -1330.5783 427000 -8385.3018 -8385.3018 -8472.1289 -8472.1289 336.02998 336.02998 23799.73 23799.73 1342.6361 1342.6361 Loop time of 142.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.613 hours/ns, 7.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.37 | 142.37 | 142.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.03 Output | 8.9177e-05 | 8.9177e-05 | 8.9177e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 0.12 Other | | 0.02565 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239066.0 ave 239066 max 239066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239066 Ave neighs/atom = 119.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893865303303, Press = 0.087244233629671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8385.3018 -8385.3018 -8472.1289 -8472.1289 336.02998 336.02998 23799.73 23799.73 1342.6361 1342.6361 428000 -8388.9429 -8388.9429 -8474.0883 -8474.0883 329.52151 329.52151 23774.848 23774.848 2671.1313 2671.1313 Loop time of 150.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.734 hours/ns, 6.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.99 | 149.99 | 149.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040317 | 0.040317 | 0.040317 | 0.0 | 0.03 Output | 8.6113e-05 | 8.6113e-05 | 8.6113e-05 | 0.0 | 0.00 Modify | 0.18234 | 0.18234 | 0.18234 | 0.0 | 0.12 Other | | 0.02826 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239844.0 ave 239844 max 239844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239844 Ave neighs/atom = 119.92200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894322169341, Press = -0.325196868069445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8388.9429 -8388.9429 -8474.0883 -8474.0883 329.52151 329.52151 23774.848 23774.848 2671.1313 2671.1313 429000 -8387.1211 -8387.1211 -8472.9303 -8472.9303 332.09049 332.09049 23864.045 23864.045 -3106.0862 -3106.0862 Loop time of 134.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.259 hours/ns, 7.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.91 | 133.91 | 133.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035852 | 0.035852 | 0.035852 | 0.0 | 0.03 Output | 9.1821e-05 | 9.1821e-05 | 9.1821e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.12 Other | | 0.02357 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240212.0 ave 240212 max 240212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240212 Ave neighs/atom = 120.10600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89334752396, Press = -0.0919121837654034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8387.1211 -8387.1211 -8472.9303 -8472.9303 332.09049 332.09049 23864.045 23864.045 -3106.0862 -3106.0862 430000 -8387.7584 -8387.7584 -8474.3875 -8474.3875 335.26352 335.26352 23798.847 23798.847 1052.6269 1052.6269 Loop time of 161.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.536 ns/day, 44.745 hours/ns, 6.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.8 | 160.8 | 160.8 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044143 | 0.044143 | 0.044143 | 0.0 | 0.03 Output | 8.8758e-05 | 8.8758e-05 | 8.8758e-05 | 0.0 | 0.00 Modify | 0.20121 | 0.20121 | 0.20121 | 0.0 | 0.12 Other | | 0.03229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238672.0 ave 238672 max 238672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238672 Ave neighs/atom = 119.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896771699557, Press = 0.0949555375119452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8387.7584 -8387.7584 -8474.3875 -8474.3875 335.26352 335.26352 23798.847 23798.847 1052.6269 1052.6269 431000 -8384.9204 -8384.9204 -8470.9236 -8470.9236 332.84129 332.84129 23805.407 23805.407 1037.3939 1037.3939 Loop time of 151.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.192 hours/ns, 6.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.64 | 151.64 | 151.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04118 | 0.04118 | 0.04118 | 0.0 | 0.03 Output | 8.6224e-05 | 8.6224e-05 | 8.6224e-05 | 0.0 | 0.00 Modify | 0.18681 | 0.18681 | 0.18681 | 0.0 | 0.12 Other | | 0.02883 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239756.0 ave 239756 max 239756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239756 Ave neighs/atom = 119.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895017169512, Press = -0.162326941293897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8384.9204 -8384.9204 -8470.9236 -8470.9236 332.84129 332.84129 23805.407 23805.407 1037.3939 1037.3939 432000 -8388.7579 -8388.7579 -8473.4553 -8473.4553 327.78765 327.78765 23842.627 23842.627 -1844.393 -1844.393 Loop time of 138.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.624 ns/day, 38.456 hours/ns, 7.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.22 | 138.22 | 138.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036675 | 0.036675 | 0.036675 | 0.0 | 0.03 Output | 8.4264e-05 | 8.4264e-05 | 8.4264e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.12 Other | | 0.02361 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239704.0 ave 239704 max 239704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239704 Ave neighs/atom = 119.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897615079695, Press = -0.0691056217488874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8388.7579 -8388.7579 -8473.4553 -8473.4553 327.78765 327.78765 23842.627 23842.627 -1844.393 -1844.393 433000 -8382.8237 -8382.8237 -8471.7751 -8471.7751 344.25144 344.25144 23799.919 23799.919 1481.9169 1481.9169 Loop time of 150.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.857 hours/ns, 6.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.43 | 150.43 | 150.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041013 | 0.041013 | 0.041013 | 0.0 | 0.03 Output | 8.8832e-05 | 8.8832e-05 | 8.8832e-05 | 0.0 | 0.00 Modify | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.12 Other | | 0.029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239034.0 ave 239034 max 239034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239034 Ave neighs/atom = 119.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905295128427, Press = 0.186791317676975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8382.8237 -8382.8237 -8471.7751 -8471.7751 344.25144 344.25144 23799.919 23799.919 1481.9169 1481.9169 434000 -8386.0132 -8386.0132 -8474.2164 -8474.2164 341.35538 341.35538 23780.925 23780.925 2417.5594 2417.5594 Loop time of 158.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.060 hours/ns, 6.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.35 | 158.35 | 158.35 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04247 | 0.04247 | 0.04247 | 0.0 | 0.03 Output | 8.7012e-05 | 8.7012e-05 | 8.7012e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.12 Other | | 0.02913 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239808.0 ave 239808 max 239808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239808 Ave neighs/atom = 119.90400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905240113594, Press = -0.261724155462357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8386.0132 -8386.0132 -8474.2164 -8474.2164 341.35538 341.35538 23780.925 23780.925 2417.5594 2417.5594 435000 -8391.0649 -8391.0649 -8477.1016 -8477.1016 332.97105 332.97105 23842.025 23842.025 -2369.4023 -2369.4023 Loop time of 139.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.665 hours/ns, 7.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.97 | 138.97 | 138.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 0.03 Output | 9.8938e-05 | 9.8938e-05 | 9.8938e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.12 Other | | 0.02448 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240044.0 ave 240044 max 240044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240044 Ave neighs/atom = 120.02200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903784828774, Press = -0.0923182925643597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -8391.0649 -8391.0649 -8477.1016 -8477.1016 332.97105 332.97105 23842.025 23842.025 -2369.4023 -2369.4023 436000 -8387.6635 -8387.6635 -8472.7792 -8472.7792 329.40649 329.40649 23811.212 23811.212 331.19196 331.19196 Loop time of 149.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.561 hours/ns, 6.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.37 | 149.37 | 149.37 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 0.03 Output | 9.3038e-05 | 9.3038e-05 | 9.3038e-05 | 0.0 | 0.00 Modify | 0.17859 | 0.17859 | 0.17859 | 0.0 | 0.12 Other | | 0.02631 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238756.0 ave 238756 max 238756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238756 Ave neighs/atom = 119.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897119341709, Press = 0.0848110398733811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -8387.6635 -8387.6635 -8472.7792 -8472.7792 329.40649 329.40649 23811.212 23811.212 331.19196 331.19196 437000 -8390.0829 -8390.0829 -8477.4106 -8477.4106 337.96736 337.96736 23790.113 23790.113 1261.0701 1261.0701 Loop time of 132.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.741 hours/ns, 7.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035025 | 0.035025 | 0.035025 | 0.0 | 0.03 Output | 9.6811e-05 | 9.6811e-05 | 9.6811e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.12 Other | | 0.02224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239708.0 ave 239708 max 239708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239708 Ave neighs/atom = 119.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895062048359, Press = -0.100449141194181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -8390.0829 -8390.0829 -8477.4106 -8477.4106 337.96736 337.96736 23790.113 23790.113 1261.0701 1261.0701 438000 -8386.4208 -8386.4208 -8474.22 -8474.22 339.79182 339.79182 23859.998 23859.998 -3016.9668 -3016.9668 Loop time of 131.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.607 hours/ns, 7.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.58 | 131.58 | 131.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 0.03 Output | 8.4686e-05 | 8.4686e-05 | 8.4686e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.12 Other | | 0.02129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408.0 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 119.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890933651447, Press = -0.166661847707234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -8386.4208 -8386.4208 -8474.22 -8474.22 339.79182 339.79182 23859.998 23859.998 -3016.9668 -3016.9668 439000 -8385.4213 -8385.4213 -8472.7126 -8472.7126 337.82654 337.82654 23813.182 23813.182 471.2753 471.2753 Loop time of 156.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.556 hours/ns, 6.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.53 | 156.53 | 156.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042529 | 0.042529 | 0.042529 | 0.0 | 0.03 Output | 8.5451e-05 | 8.5451e-05 | 8.5451e-05 | 0.0 | 0.00 Modify | 0.19299 | 0.19299 | 0.19299 | 0.0 | 0.12 Other | | 0.03026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238730.0 ave 238730 max 238730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238730 Ave neighs/atom = 119.36500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892007707927, Press = 0.341780353735543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -8385.4213 -8385.4213 -8472.7126 -8472.7126 337.82654 337.82654 23813.182 23813.182 471.2753 471.2753 440000 -8389.0552 -8389.0552 -8472.8049 -8472.8049 324.11963 324.11963 23781.044 23781.044 2424.383 2424.383 Loop time of 130.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.120 hours/ns, 7.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.82 | 129.82 | 129.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034919 | 0.034919 | 0.034919 | 0.0 | 0.03 Output | 8.4805e-05 | 8.4805e-05 | 8.4805e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.12 Other | | 0.02308 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894096352956, Press = -0.0869979964193422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -8389.0552 -8389.0552 -8472.8049 -8472.8049 324.11963 324.11963 23781.044 23781.044 2424.383 2424.383 441000 -8387.7231 -8387.7231 -8473.2935 -8473.2935 331.1665 331.1665 23843.167 23843.167 -1823.2001 -1823.2001 Loop time of 131.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.480 hours/ns, 7.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.12 | 131.12 | 131.12 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03435 | 0.03435 | 0.03435 | 0.0 | 0.03 Output | 9.4075e-05 | 9.4075e-05 | 9.4075e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.12 Other | | 0.02088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239978.0 ave 239978 max 239978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239978 Ave neighs/atom = 119.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901854486069, Press = -0.0801025593753874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -8387.7231 -8387.7231 -8473.2935 -8473.2935 331.1665 331.1665 23843.167 23843.167 -1823.2001 -1823.2001 442000 -8387.2546 -8387.2546 -8473.0488 -8473.0488 332.03261 332.03261 23816.941 23816.941 47.126027 47.126027 Loop time of 131.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.496 hours/ns, 7.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.17 | 131.17 | 131.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034821 | 0.034821 | 0.034821 | 0.0 | 0.03 Output | 9.5043e-05 | 9.5043e-05 | 9.5043e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.12 Other | | 0.02161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238950.0 ave 238950 max 238950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238950 Ave neighs/atom = 119.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902571898381, Press = 0.128664036247907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -8387.2546 -8387.2546 -8473.0488 -8473.0488 332.03261 332.03261 23816.941 23816.941 47.126027 47.126027 443000 -8388.0467 -8388.0467 -8472.0893 -8472.0893 325.25351 325.25351 23776.832 23776.832 2795.1151 2795.1151 Loop time of 148.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.163 hours/ns, 6.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.93 | 147.93 | 147.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 0.03 Output | 9.3625e-05 | 9.3625e-05 | 9.3625e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.12 Other | | 0.02973 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239334.0 ave 239334 max 239334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239334 Ave neighs/atom = 119.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900933320727, Press = -0.0809247563906795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -8388.0467 -8388.0467 -8472.0893 -8472.0893 325.25351 325.25351 23776.832 23776.832 2795.1151 2795.1151 444000 -8389.5169 -8389.5169 -8474.3368 -8474.3368 328.26148 328.26148 23853.498 23853.498 -2696.0254 -2696.0254 Loop time of 132.844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.901 hours/ns, 7.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.62 | 132.62 | 132.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 0.03 Output | 0.00016018 | 0.00016018 | 0.00016018 | 0.0 | 0.00 Modify | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.12 Other | | 0.02569 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240102.0 ave 240102 max 240102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240102 Ave neighs/atom = 120.05100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894872969437, Press = -0.210558475529569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -8389.5169 -8389.5169 -8474.3368 -8474.3368 328.26148 328.26148 23853.498 23853.498 -2696.0254 -2696.0254 445000 -8387.9737 -8387.9737 -8475.46 -8475.46 338.58106 338.58106 23829.948 23829.948 -1033.7042 -1033.7042 Loop time of 142.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.482 hours/ns, 7.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.89 | 141.89 | 141.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 0.03 Output | 8.727e-05 | 8.727e-05 | 8.727e-05 | 0.0 | 0.00 Modify | 0.17714 | 0.17714 | 0.17714 | 0.0 | 0.12 Other | | 0.02862 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238814.0 ave 238814 max 238814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238814 Ave neighs/atom = 119.40700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893806032987, Press = 0.155297948351626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -8387.9737 -8387.9737 -8475.46 -8475.46 338.58106 338.58106 23829.948 23829.948 -1033.7042 -1033.7042 446000 -8387.1311 -8387.1311 -8475.0102 -8475.0102 340.10136 340.10136 23798.705 23798.705 1202.8239 1202.8239 Loop time of 137.448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.180 hours/ns, 7.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.22 | 137.22 | 137.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036702 | 0.036702 | 0.036702 | 0.0 | 0.03 Output | 9.9343e-05 | 9.9343e-05 | 9.9343e-05 | 0.0 | 0.00 Modify | 0.16527 | 0.16527 | 0.16527 | 0.0 | 0.12 Other | | 0.0243 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238886.0 ave 238886 max 238886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238886 Ave neighs/atom = 119.44300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88684609159, Press = -0.0129132515820812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -8387.1311 -8387.1311 -8475.0102 -8475.0102 340.10136 340.10136 23798.705 23798.705 1202.8239 1202.8239 447000 -8390.5486 -8390.5486 -8477.0846 -8477.0846 334.90317 334.90317 23824.949 23824.949 -986.36266 -986.36266 Loop time of 160.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.697 hours/ns, 6.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.63 | 160.63 | 160.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043675 | 0.043675 | 0.043675 | 0.0 | 0.03 Output | 0.00016107 | 0.00016107 | 0.00016107 | 0.0 | 0.00 Modify | 0.1993 | 0.1993 | 0.1993 | 0.0 | 0.12 Other | | 0.03222 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239644.0 ave 239644 max 239644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239644 Ave neighs/atom = 119.82200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885620958922, Press = -0.0807617516799492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -8390.5486 -8390.5486 -8477.0846 -8477.0846 334.90317 334.90317 23824.949 23824.949 -986.36266 -986.36266 448000 -8390.162 -8390.162 -8475.6199 -8475.6199 330.73088 330.73088 23821.707 23821.707 -709.03566 -709.03566 Loop time of 130.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.184 hours/ns, 7.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 0.03 Output | 9.1978e-05 | 9.1978e-05 | 9.1978e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.12 Other | | 0.02215 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239102.0 ave 239102 max 239102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239102 Ave neighs/atom = 119.55100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884306918685, Press = 0.0696620187029272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -8390.162 -8390.162 -8475.6199 -8475.6199 330.73088 330.73088 23821.707 23821.707 -709.03566 -709.03566 449000 -8389.7255 -8389.7255 -8474.7975 -8474.7975 329.23735 329.23735 23738.122 23738.122 5112.1671 5112.1671 Loop time of 128.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.703 hours/ns, 7.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.33 | 128.33 | 128.33 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033725 | 0.033725 | 0.033725 | 0.0 | 0.03 Output | 8.9557e-05 | 8.9557e-05 | 8.9557e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.12 Other | | 0.02122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239224.0 ave 239224 max 239224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239224 Ave neighs/atom = 119.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887107446363, Press = -0.0276604020850603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -8389.7255 -8389.7255 -8474.7975 -8474.7975 329.23735 329.23735 23738.122 23738.122 5112.1671 5112.1671 450000 -8383.242 -8383.242 -8470.0366 -8470.0366 335.90408 335.90408 23856.123 23856.123 -2141.0647 -2141.0647 Loop time of 131.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.477 hours/ns, 7.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.11 | 131.11 | 131.11 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 0.03 Output | 8.5139e-05 | 8.5139e-05 | 8.5139e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.12 Other | | 0.02095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240596.0 ave 240596 max 240596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240596 Ave neighs/atom = 120.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886788532152, Press = -0.20736023508259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -8383.242 -8383.242 -8470.0366 -8470.0366 335.90408 335.90408 23856.123 23856.123 -2141.0647 -2141.0647 451000 -8389.7496 -8389.7496 -8473.7814 -8473.7814 325.21173 325.21173 23832.374 23832.374 -1270.8546 -1270.8546 Loop time of 131.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.436 hours/ns, 7.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.96 | 130.96 | 130.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034625 | 0.034625 | 0.034625 | 0.0 | 0.03 Output | 9.8141e-05 | 9.8141e-05 | 9.8141e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.12 Other | | 0.02133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238726.0 ave 238726 max 238726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238726 Ave neighs/atom = 119.36300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893266766794, Press = 0.13433961149346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -8389.7496 -8389.7496 -8473.7814 -8473.7814 325.21173 325.21173 23832.374 23832.374 -1270.8546 -1270.8546 452000 -8385.0411 -8385.0411 -8471.852 -8471.852 335.96713 335.96713 23789.483 23789.483 2126.1035 2126.1035 Loop time of 128.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.782 hours/ns, 7.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.61 | 128.61 | 128.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 0.03 Output | 8.9908e-05 | 8.9908e-05 | 8.9908e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.12 Other | | 0.02077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239262.0 ave 239262 max 239262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239262 Ave neighs/atom = 119.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898632495416, Press = 0.0160017814577047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -8385.0411 -8385.0411 -8471.852 -8471.852 335.96713 335.96713 23789.483 23789.483 2126.1035 2126.1035 453000 -8386.5288 -8386.5288 -8471.6541 -8471.6541 329.44356 329.44356 23821.018 23821.018 -187.42523 -187.42523 Loop time of 155.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.304 hours/ns, 6.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.64 | 155.64 | 155.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041856 | 0.041856 | 0.041856 | 0.0 | 0.03 Output | 9.3239e-05 | 9.3239e-05 | 9.3239e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.12 Other | | 0.02874 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239904.0 ave 239904 max 239904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239904 Ave neighs/atom = 119.95200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896569476728, Press = -0.102104494701037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -8386.5288 -8386.5288 -8471.6541 -8471.6541 329.44356 329.44356 23821.018 23821.018 -187.42523 -187.42523 454000 -8388.7742 -8388.7742 -8474.2354 -8474.2354 330.74357 330.74357 23836.791 23836.791 -1481.3236 -1481.3236 Loop time of 168.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.669 hours/ns, 5.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.74 | 167.74 | 167.74 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044241 | 0.044241 | 0.044241 | 0.0 | 0.03 Output | 8.2242e-05 | 8.2242e-05 | 8.2242e-05 | 0.0 | 0.00 Modify | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.12 Other | | 0.0276 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239458.0 ave 239458 max 239458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239458 Ave neighs/atom = 119.72900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893358526396, Press = 0.0472511108330985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -8388.7742 -8388.7742 -8474.2354 -8474.2354 330.74357 330.74357 23836.791 23836.791 -1481.3236 -1481.3236 455000 -8387.5282 -8387.5282 -8476.2781 -8476.2781 343.47127 343.47127 23774.736 23774.736 2639.3672 2639.3672 Loop time of 140.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.165 hours/ns, 7.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.76 | 140.76 | 140.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 0.03 Output | 9.5653e-05 | 9.5653e-05 | 9.5653e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.12 Other | | 0.02673 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238856.0 ave 238856 max 238856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238856 Ave neighs/atom = 119.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890201107476, Press = 0.108558769144811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -8387.5282 -8387.5282 -8476.2781 -8476.2781 343.47127 343.47127 23774.736 23774.736 2639.3672 2639.3672 456000 -8385.3468 -8385.3468 -8471.0584 -8471.0584 331.71276 331.71276 23822.484 23822.484 -46.689517 -46.689517 Loop time of 150.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.901 hours/ns, 6.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.58 | 150.58 | 150.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 0.03 Output | 8.8781e-05 | 8.8781e-05 | 8.8781e-05 | 0.0 | 0.00 Modify | 0.18693 | 0.18693 | 0.18693 | 0.0 | 0.12 Other | | 0.0294 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239902.0 ave 239902 max 239902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239902 Ave neighs/atom = 119.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890901090878, Press = -0.257566645032992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -8385.3468 -8385.3468 -8471.0584 -8471.0584 331.71276 331.71276 23822.484 23822.484 -46.689517 -46.689517 457000 -8390.3763 -8390.3763 -8475.6835 -8475.6835 330.14784 330.14784 23842.1 23842.1 -2157.2588 -2157.2588 Loop time of 130.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.160 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.97 | 129.97 | 129.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034253 | 0.034253 | 0.034253 | 0.0 | 0.03 Output | 9.1979e-05 | 9.1979e-05 | 9.1979e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.12 Other | | 0.02162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239570.0 ave 239570 max 239570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239570 Ave neighs/atom = 119.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890239148895, Press = 0.0802677367436562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -8390.3763 -8390.3763 -8475.6835 -8475.6835 330.14784 330.14784 23842.1 23842.1 -2157.2588 -2157.2588 458000 -8385.3271 -8385.3271 -8473.8964 -8473.8964 342.77224 342.77224 23804.162 23804.162 999.60556 999.60556 Loop time of 131.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.593 hours/ns, 7.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.52 | 131.52 | 131.52 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034939 | 0.034939 | 0.034939 | 0.0 | 0.03 Output | 8.5122e-05 | 8.5122e-05 | 8.5122e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.12 Other | | 0.02284 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238968.0 ave 238968 max 238968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238968 Ave neighs/atom = 119.48400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891392517617, Press = 0.0350696893536021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -8385.3271 -8385.3271 -8473.8964 -8473.8964 342.77224 342.77224 23804.162 23804.162 999.60556 999.60556 459000 -8389.1051 -8389.1051 -8474.2552 -8474.2552 329.53952 329.53952 23815.183 23815.183 -92.777612 -92.777612 Loop time of 129.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.867 hours/ns, 7.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.92 | 128.92 | 128.92 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033723 | 0.033723 | 0.033723 | 0.0 | 0.03 Output | 8.6372e-05 | 8.6372e-05 | 8.6372e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.12 Other | | 0.02013 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239592.0 ave 239592 max 239592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239592 Ave neighs/atom = 119.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893084158502, Press = -0.0817261475999676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -8389.1051 -8389.1051 -8474.2552 -8474.2552 329.53952 329.53952 23815.183 23815.183 -92.777612 -92.777612 460000 -8386.2176 -8386.2176 -8470.4071 -8470.4071 325.82183 325.82183 23833.324 23833.324 -806.47511 -806.47511 Loop time of 132.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.781 hours/ns, 7.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.19 | 132.19 | 132.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035885 | 0.035885 | 0.035885 | 0.0 | 0.03 Output | 9.2877e-05 | 9.2877e-05 | 9.2877e-05 | 0.0 | 0.00 Modify | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.12 Other | | 0.02332 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239452.0 ave 239452 max 239452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239452 Ave neighs/atom = 119.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893335531659, Press = 0.0613325936934728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -8386.2176 -8386.2176 -8470.4071 -8470.4071 325.82183 325.82183 23833.324 23833.324 -806.47511 -806.47511 461000 -8389.8625 -8389.8625 -8474.4129 -8474.4129 327.21888 327.21888 23785.852 23785.852 1966.8779 1966.8779 Loop time of 151.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.968 hours/ns, 6.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.83 | 150.83 | 150.83 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042804 | 0.042804 | 0.042804 | 0.0 | 0.03 Output | 8.5705e-05 | 8.5705e-05 | 8.5705e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.12 Other | | 0.02807 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239272.0 ave 239272 max 239272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239272 Ave neighs/atom = 119.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887767587482, Press = 0.0328862858553328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -8389.8625 -8389.8625 -8474.4129 -8474.4129 327.21888 327.21888 23785.852 23785.852 1966.8779 1966.8779 462000 -8388.3162 -8388.3162 -8475.6354 -8475.6354 337.93464 337.93464 23825.01 23825.01 -796.00815 -796.00815 Loop time of 128.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.816 hours/ns, 7.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.72 | 128.72 | 128.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 0.03 Output | 8.5319e-05 | 8.5319e-05 | 8.5319e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.12 Other | | 0.02477 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239790.0 ave 239790 max 239790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239790 Ave neighs/atom = 119.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885413794166, Press = -0.14920754864932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -8388.3162 -8388.3162 -8475.6354 -8475.6354 337.93464 337.93464 23825.01 23825.01 -796.00815 -796.00815 463000 -8385.7563 -8385.7563 -8470.7109 -8470.7109 328.78315 328.78315 23847.409 23847.409 -1744.5827 -1744.5827 Loop time of 128.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.781 hours/ns, 7.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.61 | 128.61 | 128.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 0.03 Output | 8.6419e-05 | 8.6419e-05 | 8.6419e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.12 Other | | 0.02038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238988.0 ave 238988 max 238988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238988 Ave neighs/atom = 119.49400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883573842619, Press = 0.139307068176869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -8385.7563 -8385.7563 -8470.7109 -8470.7109 328.78315 328.78315 23847.409 23847.409 -1744.5827 -1744.5827 464000 -8391.5915 -8391.5915 -8475.0483 -8475.0483 322.98665 322.98665 23733.995 23733.995 5234.3609 5234.3609 Loop time of 128.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.733 hours/ns, 7.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.43 | 128.43 | 128.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034139 | 0.034139 | 0.034139 | 0.0 | 0.03 Output | 9.3511e-05 | 9.3511e-05 | 9.3511e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.12 Other | | 0.02076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239016.0 ave 239016 max 239016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239016 Ave neighs/atom = 119.50800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881219468501, Press = 0.0851077187838438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -8391.5915 -8391.5915 -8475.0483 -8475.0483 322.98665 322.98665 23733.995 23733.995 5234.3609 5234.3609 465000 -8386.1858 -8386.1858 -8474.5403 -8474.5403 341.94128 341.94128 23828.971 23828.971 -1074.4839 -1074.4839 Loop time of 132.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.828 hours/ns, 7.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.37 | 132.37 | 132.37 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.03 Output | 8.5946e-05 | 8.5946e-05 | 8.5946e-05 | 0.0 | 0.00 Modify | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.12 Other | | 0.02296 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240552.0 ave 240552 max 240552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240552 Ave neighs/atom = 120.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878694570483, Press = -0.126771907720143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -8386.1858 -8386.1858 -8474.5403 -8474.5403 341.94128 341.94128 23828.971 23828.971 -1074.4839 -1074.4839 466000 -8390.5274 -8390.5274 -8476.1829 -8476.1829 331.49589 331.49589 23825.517 23825.517 -1076.484 -1076.484 Loop time of 153.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.727 hours/ns, 6.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.55 | 153.55 | 153.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044698 | 0.044698 | 0.044698 | 0.0 | 0.03 Output | 0.000112 | 0.000112 | 0.000112 | 0.0 | 0.00 Modify | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.12 Other | | 0.02968 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239142.0 ave 239142 max 239142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239142 Ave neighs/atom = 119.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874618989121, Press = 0.0495234691543515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -8390.5274 -8390.5274 -8476.1829 -8476.1829 331.49589 331.49589 23825.517 23825.517 -1076.484 -1076.484 467000 -8388.3721 -8388.3721 -8476.0119 -8476.0119 339.17528 339.17528 23795.786 23795.786 1070.1201 1070.1201 Loop time of 149.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.663 hours/ns, 6.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.73 | 149.73 | 149.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 0.03 Output | 9.8224e-05 | 9.8224e-05 | 9.8224e-05 | 0.0 | 0.00 Modify | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.13 Other | | 0.03026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239122.0 ave 239122 max 239122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239122 Ave neighs/atom = 119.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877082590203, Press = 0.0618893952514157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -8388.3721 -8388.3721 -8476.0119 -8476.0119 339.17528 339.17528 23795.786 23795.786 1070.1201 1070.1201 468000 -8391.7719 -8391.7719 -8476.4729 -8476.4729 327.80132 327.80132 23799.296 23799.296 714.34921 714.34921 Loop time of 130.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.220 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.18 | 130.18 | 130.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03438 | 0.03438 | 0.03438 | 0.0 | 0.03 Output | 8.1239e-05 | 8.1239e-05 | 8.1239e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.12 Other | | 0.02175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239504.0 ave 239504 max 239504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239504 Ave neighs/atom = 119.75200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872580011205, Press = -0.118860091732195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -8391.7719 -8391.7719 -8476.4729 -8476.4729 327.80132 327.80132 23799.296 23799.296 714.34921 714.34921 469000 -8389.5391 -8389.5391 -8474.2411 -8474.2411 327.80556 327.80556 23872.35 23872.35 -4070.8268 -4070.8268 Loop time of 129.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.861 hours/ns, 7.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.9 | 128.9 | 128.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033596 | 0.033596 | 0.033596 | 0.0 | 0.03 Output | 8.3792e-05 | 8.3792e-05 | 8.3792e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.12 Other | | 0.02005 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239658.0 ave 239658 max 239658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239658 Ave neighs/atom = 119.82900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870181008146, Press = 0.0167617057511408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -8389.5391 -8389.5391 -8474.2411 -8474.2411 327.80556 327.80556 23872.35 23872.35 -4070.8268 -4070.8268 470000 -8384.0279 -8384.0279 -8472.977 -8472.977 344.24233 344.24233 23787.008 23787.008 2241.8721 2241.8721 Loop time of 154.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.913 hours/ns, 6.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.23 | 154.23 | 154.23 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 0.03 Output | 9.3739e-05 | 9.3739e-05 | 9.3739e-05 | 0.0 | 0.00 Modify | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.12 Other | | 0.02906 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238428.0 ave 238428 max 238428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238428 Ave neighs/atom = 119.21400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872413277168, Press = 0.202200622372579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -8384.0279 -8384.0279 -8472.977 -8472.977 344.24233 344.24233 23787.008 23787.008 2241.8721 2241.8721 471000 -8389.4417 -8389.4417 -8474.8844 -8474.8844 330.67209 330.67209 23808.703 23808.703 303.70476 303.70476 Loop time of 180.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.130 hours/ns, 5.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.16 | 180.16 | 180.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048585 | 0.048585 | 0.048585 | 0.0 | 0.03 Output | 9.2574e-05 | 9.2574e-05 | 9.2574e-05 | 0.0 | 0.00 Modify | 0.22049 | 0.22049 | 0.22049 | 0.0 | 0.12 Other | | 0.03451 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240066.0 ave 240066 max 240066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240066 Ave neighs/atom = 120.03300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874152737705, Press = -0.0611180660396621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -8389.4417 -8389.4417 -8474.8844 -8474.8844 330.67209 330.67209 23808.703 23808.703 303.70476 303.70476 472000 -8386.2959 -8386.2959 -8472.2678 -8472.2678 332.72004 332.72004 23829.006 23829.006 -716.06875 -716.06875 Loop time of 132.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.900 hours/ns, 7.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.63 | 132.63 | 132.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 0.03 Output | 8.716e-05 | 8.716e-05 | 8.716e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.12 Other | | 0.02259 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239568.0 ave 239568 max 239568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239568 Ave neighs/atom = 119.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869177558587, Press = -0.00836370432762239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 472000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -8386.2959 -8386.2959 -8472.2678 -8472.2678 332.72004 332.72004 23829.006 23829.006 -716.06875 -716.06875 473000 -8388.3192 -8388.3192 -8474.8913 -8474.8913 335.04299 335.04299 23808.631 23808.631 339.68908 339.68908 Loop time of 128.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.587 hours/ns, 7.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.91 | 127.91 | 127.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033616 | 0.033616 | 0.033616 | 0.0 | 0.03 Output | 8.3949e-05 | 8.3949e-05 | 8.3949e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.12 Other | | 0.02029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239320.0 ave 239320 max 239320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239320 Ave neighs/atom = 119.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869633033959, Press = 0.124292944675739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 473000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -8388.3192 -8388.3192 -8474.8913 -8474.8913 335.04299 335.04299 23808.631 23808.631 339.68908 339.68908 474000 -8384.5946 -8384.5946 -8473.1589 -8473.1589 342.75303 342.75303 23784.596 23784.596 2453.2026 2453.2026 Loop time of 128.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.742 hours/ns, 7.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.47 | 128.47 | 128.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033471 | 0.033471 | 0.033471 | 0.0 | 0.03 Output | 8.5994e-05 | 8.5994e-05 | 8.5994e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.12 Other | | 0.02006 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239510.0 ave 239510 max 239510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239510 Ave neighs/atom = 119.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875894675627, Press = -0.118328829860661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 474000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -8384.5946 -8384.5946 -8473.1589 -8473.1589 342.75303 342.75303 23784.596 23784.596 2453.2026 2453.2026 475000 -8389.3988 -8389.3988 -8475.1662 -8475.1662 331.92856 331.92856 23868.796 23868.796 -3821.4174 -3821.4174 Loop time of 128.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.693 hours/ns, 7.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033296 | 0.033296 | 0.033296 | 0.0 | 0.03 Output | 8.5092e-05 | 8.5092e-05 | 8.5092e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.12 Other | | 0.02013 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239668.0 ave 239668 max 239668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239668 Ave neighs/atom = 119.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87725918297, Press = -0.099547215915894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 475000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -8389.3988 -8389.3988 -8475.1662 -8475.1662 331.92856 331.92856 23868.796 23868.796 -3821.4174 -3821.4174 476000 -8386.8808 -8386.8808 -8473.8282 -8473.8282 336.4955 336.4955 23816.751 23816.751 -90.765637 -90.765637 Loop time of 127.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.316 hours/ns, 7.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.94 | 126.94 | 126.94 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032952 | 0.032952 | 0.032952 | 0.0 | 0.03 Output | 8.5954e-05 | 8.5954e-05 | 8.5954e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.12 Other | | 0.01966 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238548.0 ave 238548 max 238548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238548 Ave neighs/atom = 119.27400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873536528285, Press = 0.115854528315652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 476000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -8386.8808 -8386.8808 -8473.8282 -8473.8282 336.4955 336.4955 23816.751 23816.751 -90.765637 -90.765637 477000 -8389.5736 -8389.5736 -8476.1699 -8476.1699 335.13662 335.13662 23804.091 23804.091 497.5132 497.5132 Loop time of 127.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.349 hours/ns, 7.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.06 | 127.06 | 127.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 0.03 Output | 8.5718e-05 | 8.5718e-05 | 8.5718e-05 | 0.0 | 0.00 Modify | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.11 Other | | 0.01976 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239280.0 ave 239280 max 239280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239280 Ave neighs/atom = 119.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870024382074, Press = -0.00216538381381173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 477000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -8389.5736 -8389.5736 -8476.1699 -8476.1699 335.13662 335.13662 23804.091 23804.091 497.5132 497.5132 478000 -8386.2807 -8386.2807 -8471.2003 -8471.2003 328.64757 328.64757 23828.468 23828.468 -557.46488 -557.46488 Loop time of 263.912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.309 hours/ns, 3.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.5 | 263.5 | 263.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068931 | 0.068931 | 0.068931 | 0.0 | 0.03 Output | 0.00014514 | 0.00014514 | 0.00014514 | 0.0 | 0.00 Modify | 0.30448 | 0.30448 | 0.30448 | 0.0 | 0.12 Other | | 0.04154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239490.0 ave 239490 max 239490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239490 Ave neighs/atom = 119.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870126241015, Press = -0.0151558543227167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 478000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -8386.2807 -8386.2807 -8471.2003 -8471.2003 328.64757 328.64757 23828.468 23828.468 -557.46488 -557.46488 479000 -8389.6099 -8389.6099 -8474.6012 -8474.6012 328.92545 328.92545 23812.253 23812.253 231.89323 231.89323 Loop time of 263.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.314 hours/ns, 3.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.52 | 263.52 | 263.52 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068638 | 0.068638 | 0.068638 | 0.0 | 0.03 Output | 0.00025046 | 0.00025046 | 0.00025046 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 0.12 Other | | 0.04072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239368.0 ave 239368 max 239368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239368 Ave neighs/atom = 119.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872243204524, Press = 0.119316665758831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 479000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -8389.6099 -8389.6099 -8474.6012 -8474.6012 328.92545 328.92545 23812.253 23812.253 231.89323 231.89323 480000 -8386.763 -8386.763 -8476.1398 -8476.1398 345.89729 345.89729 23780.812 23780.812 2303.896 2303.896 Loop time of 264.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.362 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.69 | 263.69 | 263.69 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06941 | 0.06941 | 0.06941 | 0.0 | 0.03 Output | 0.0001353 | 0.0001353 | 0.0001353 | 0.0 | 0.00 Modify | 0.30382 | 0.30382 | 0.30382 | 0.0 | 0.12 Other | | 0.04061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239416.0 ave 239416 max 239416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239416 Ave neighs/atom = 119.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874168770227, Press = -0.0722435422721839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 480000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -8386.763 -8386.763 -8476.1398 -8476.1398 345.89729 345.89729 23780.812 23780.812 2303.896 2303.896 481000 -8388.3474 -8388.3474 -8472.1909 -8472.1909 324.48316 324.48316 23856.535 23856.535 -2710.4737 -2710.4737 Loop time of 264.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.402 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.83 | 263.83 | 263.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06904 | 0.06904 | 0.06904 | 0.0 | 0.03 Output | 0.00013811 | 0.00013811 | 0.00013811 | 0.0 | 0.00 Modify | 0.30255 | 0.30255 | 0.30255 | 0.0 | 0.11 Other | | 0.04027 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240106.0 ave 240106 max 240106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240106 Ave neighs/atom = 120.05300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876652134976, Press = -0.0988259749197229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 481000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -8388.3474 -8388.3474 -8472.1909 -8472.1909 324.48316 324.48316 23856.535 23856.535 -2710.4737 -2710.4737 482000 -8387.2642 -8387.2642 -8473.4243 -8473.4243 333.44863 333.44863 23811.858 23811.858 316.02573 316.02573 Loop time of 264.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.373 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.73 | 263.73 | 263.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069247 | 0.069247 | 0.069247 | 0.0 | 0.03 Output | 0.00013584 | 0.00013584 | 0.00013584 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.11 Other | | 0.04082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238944.0 ave 238944 max 238944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238944 Ave neighs/atom = 119.47200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87563984685, Press = 0.161411921789377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 482000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -8387.2642 -8387.2642 -8473.4243 -8473.4243 333.44863 333.44863 23811.858 23811.858 316.02573 316.02573 483000 -8392.9592 -8392.9592 -8476.3347 -8476.3347 322.67191 322.67191 23793.573 23793.573 984.98502 984.98502 Loop time of 264.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.416 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.88 | 263.88 | 263.88 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069021 | 0.069021 | 0.069021 | 0.0 | 0.03 Output | 0.00013864 | 0.00013864 | 0.00013864 | 0.0 | 0.00 Modify | 0.30363 | 0.30363 | 0.30363 | 0.0 | 0.11 Other | | 0.04065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239520.0 ave 239520 max 239520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239520 Ave neighs/atom = 119.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873202295845, Press = -0.0522423729401716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 483000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -8392.9592 -8392.9592 -8476.3347 -8476.3347 322.67191 322.67191 23793.573 23793.573 984.98502 984.98502 484000 -8386.2487 -8386.2487 -8471.453 -8471.453 329.74935 329.74935 23826.873 23826.873 -481.28102 -481.28102 Loop time of 263.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.333 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.58 | 263.58 | 263.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068778 | 0.068778 | 0.068778 | 0.0 | 0.03 Output | 0.00012959 | 0.00012959 | 0.00012959 | 0.0 | 0.00 Modify | 0.30381 | 0.30381 | 0.30381 | 0.0 | 0.12 Other | | 0.0405 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239594.0 ave 239594 max 239594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239594 Ave neighs/atom = 119.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869046313288, Press = -0.0195294854824467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 484000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -8386.2487 -8386.2487 -8471.453 -8471.453 329.74935 329.74935 23826.873 23826.873 -481.28102 -481.28102 485000 -8389.146 -8389.146 -8475.4648 -8475.4648 334.06262 334.06262 23812.167 23812.167 -7.9855885 -7.9855885 Loop time of 263.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.296 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.45 | 263.45 | 263.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068862 | 0.068862 | 0.068862 | 0.0 | 0.03 Output | 0.00013754 | 0.00013754 | 0.00013754 | 0.0 | 0.00 Modify | 0.30297 | 0.30297 | 0.30297 | 0.0 | 0.11 Other | | 0.04022 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239286.0 ave 239286 max 239286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239286 Ave neighs/atom = 119.64300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865930836788, Press = 0.030109269556741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 485000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -8389.146 -8389.146 -8475.4648 -8475.4648 334.06262 334.06262 23812.167 23812.167 -7.9855885 -7.9855885 486000 -8388.1838 -8388.1838 -8472.6429 -8472.6429 326.86538 326.86538 23796.791 23796.791 1386.047 1386.047 Loop time of 263.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.285 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.42 | 263.42 | 263.42 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068799 | 0.068799 | 0.068799 | 0.0 | 0.03 Output | 0.00013833 | 0.00013833 | 0.00013833 | 0.0 | 0.00 Modify | 0.30252 | 0.30252 | 0.30252 | 0.0 | 0.11 Other | | 0.0404 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239178.0 ave 239178 max 239178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239178 Ave neighs/atom = 119.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870594400157, Press = -0.0186877829328595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 486000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -8388.1838 -8388.1838 -8472.6429 -8472.6429 326.86538 326.86538 23796.791 23796.791 1386.047 1386.047 487000 -8388.6265 -8388.6265 -8474.5383 -8474.5383 332.48768 332.48768 23840.78 23840.78 -1872.5086 -1872.5086 Loop time of 264.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.352 hours/ns, 3.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.65 | 263.65 | 263.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068797 | 0.068797 | 0.068797 | 0.0 | 0.03 Output | 0.00013654 | 0.00013654 | 0.00013654 | 0.0 | 0.00 Modify | 0.30249 | 0.30249 | 0.30249 | 0.0 | 0.11 Other | | 0.04025 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664.0 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 119.83200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875502276929, Press = -0.0914655303803282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 487000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -8388.6265 -8388.6265 -8474.5383 -8474.5383 332.48768 332.48768 23840.78 23840.78 -1872.5086 -1872.5086 488000 -8391.3871 -8391.3871 -8475.3063 -8475.3063 324.77596 324.77596 23816.067 23816.067 -429.64957 -429.64957 Loop time of 263.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.233 hours/ns, 3.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.23 | 263.23 | 263.23 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068875 | 0.068875 | 0.068875 | 0.0 | 0.03 Output | 0.00013908 | 0.00013908 | 0.00013908 | 0.0 | 0.00 Modify | 0.30343 | 0.30343 | 0.30343 | 0.0 | 0.12 Other | | 0.0405 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238998.0 ave 238998 max 238998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238998 Ave neighs/atom = 119.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877791095752, Press = 0.175500084040579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 488000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -8391.3871 -8391.3871 -8475.3063 -8475.3063 324.77596 324.77596 23816.067 23816.067 -429.64957 -429.64957 489000 -8386.021 -8386.021 -8472.1921 -8472.1921 333.49101 333.49101 23783.585 23783.585 2458.4387 2458.4387 Loop time of 263.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.182 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.04 | 263.04 | 263.04 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069169 | 0.069169 | 0.069169 | 0.0 | 0.03 Output | 0.00015151 | 0.00015151 | 0.00015151 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 0.12 Other | | 0.0406 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239232.0 ave 239232 max 239232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239232 Ave neighs/atom = 119.61600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874287429217, Press = -0.0445879223066332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 489000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -8386.021 -8386.021 -8472.1921 -8472.1921 333.49101 333.49101 23783.585 23783.585 2458.4387 2458.4387 490000 -8388.737 -8388.737 -8473.2178 -8473.2178 326.9491 326.9491 23833.036 23833.036 -1306.9457 -1306.9457 Loop time of 264.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.373 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.73 | 263.73 | 263.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06876 | 0.06876 | 0.06876 | 0.0 | 0.03 Output | 0.00013774 | 0.00013774 | 0.00013774 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 0.11 Other | | 0.04011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239972.0 ave 239972 max 239972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239972 Ave neighs/atom = 119.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876520470963, Press = -0.0703363697968951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 490000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -8388.737 -8388.737 -8473.2178 -8473.2178 326.9491 326.9491 23833.036 23833.036 -1306.9457 -1306.9457 491000 -8387.0326 -8387.0326 -8475.9563 -8475.9563 344.14376 344.14376 23819.035 23819.035 -533.80928 -533.80928 Loop time of 264.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.465 hours/ns, 3.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.06 | 264.06 | 264.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068865 | 0.068865 | 0.068865 | 0.0 | 0.03 Output | 0.00013771 | 0.00013771 | 0.00013771 | 0.0 | 0.00 Modify | 0.30304 | 0.30304 | 0.30304 | 0.0 | 0.11 Other | | 0.04038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239388.0 ave 239388 max 239388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239388 Ave neighs/atom = 119.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876427884189, Press = 0.0169053637750634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 491000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -8387.0326 -8387.0326 -8475.9563 -8475.9563 344.14376 344.14376 23819.035 23819.035 -533.80928 -533.80928 492000 -8390.4082 -8390.4082 -8474.7679 -8474.7679 326.48069 326.48069 23805.604 23805.604 422.23134 422.23134 Loop time of 264.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.395 hours/ns, 3.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.81 | 263.81 | 263.81 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068833 | 0.068833 | 0.068833 | 0.0 | 0.03 Output | 0.00013817 | 0.00013817 | 0.00013817 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 0.11 Other | | 0.04019 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239270.0 ave 239270 max 239270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239270 Ave neighs/atom = 119.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874858896056, Press = -0.0136906382797782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 492000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -8390.4082 -8390.4082 -8474.7679 -8474.7679 326.48069 326.48069 23805.604 23805.604 422.23134 422.23134 493000 -8388.8726 -8388.8726 -8473.8101 -8473.8101 328.71702 328.71702 23815.625 23815.625 12.357852 12.357852 Loop time of 264.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.538 hours/ns, 3.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.32 | 264.32 | 264.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068833 | 0.068833 | 0.068833 | 0.0 | 0.03 Output | 0.00013795 | 0.00013795 | 0.00013795 | 0.0 | 0.00 Modify | 0.30325 | 0.30325 | 0.30325 | 0.0 | 0.11 Other | | 0.04045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867596818679, Press = -0.0419692085051811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 493000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -8388.8726 -8388.8726 -8473.8101 -8473.8101 328.71702 328.71702 23815.625 23815.625 12.357852 12.357852 494000 -8384.7192 -8384.7192 -8471.0252 -8471.0252 334.01338 334.01338 23835.441 23835.441 -975.49043 -975.49043 Loop time of 263.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.230 hours/ns, 3.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.21 | 263.21 | 263.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068999 | 0.068999 | 0.068999 | 0.0 | 0.03 Output | 0.0001358 | 0.0001358 | 0.0001358 | 0.0 | 0.00 Modify | 0.3038 | 0.3038 | 0.3038 | 0.0 | 0.12 Other | | 0.04064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239358.0 ave 239358 max 239358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239358 Ave neighs/atom = 119.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868387950242, Press = 0.0922677160309356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 494000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -8384.7192 -8384.7192 -8471.0252 -8471.0252 334.01338 334.01338 23835.441 23835.441 -975.49043 -975.49043 495000 -8388.1287 -8388.1287 -8473.317 -8473.317 329.68766 329.68766 23765.576 23765.576 3468.4264 3468.4264 Loop time of 263.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.256 hours/ns, 3.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.31 | 263.31 | 263.31 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068777 | 0.068777 | 0.068777 | 0.0 | 0.03 Output | 0.00013775 | 0.00013775 | 0.00013775 | 0.0 | 0.00 Modify | 0.30351 | 0.30351 | 0.30351 | 0.0 | 0.12 Other | | 0.04058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239106.0 ave 239106 max 239106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239106 Ave neighs/atom = 119.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867830943397, Press = 0.0320129609167373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 495000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -8388.1287 -8388.1287 -8473.317 -8473.317 329.68766 329.68766 23765.576 23765.576 3468.4264 3468.4264 496000 -8390.0328 -8390.0328 -8475.4566 -8475.4566 330.5986 330.5986 23827.93 23827.93 -1126.0242 -1126.0242 Loop time of 263.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.304 hours/ns, 3.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.48 | 263.48 | 263.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068634 | 0.068634 | 0.068634 | 0.0 | 0.03 Output | 0.00013831 | 0.00013831 | 0.00013831 | 0.0 | 0.00 Modify | 0.3022 | 0.3022 | 0.3022 | 0.0 | 0.11 Other | | 0.0401 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240194.0 ave 240194 max 240194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240194 Ave neighs/atom = 120.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870560161412, Press = -0.170434888444901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 496000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -8390.0328 -8390.0328 -8475.4566 -8475.4566 330.5986 330.5986 23827.93 23827.93 -1126.0242 -1126.0242 497000 -8384.6935 -8384.6935 -8472.0589 -8472.0589 338.11322 338.11322 23836.731 23836.731 -1226.9551 -1226.9551 Loop time of 264.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.334 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.59 | 263.59 | 263.59 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068786 | 0.068786 | 0.068786 | 0.0 | 0.03 Output | 0.00013974 | 0.00013974 | 0.00013974 | 0.0 | 0.00 Modify | 0.30218 | 0.30218 | 0.30218 | 0.0 | 0.11 Other | | 0.04031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239280.0 ave 239280 max 239280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239280 Ave neighs/atom = 119.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872879526585, Press = 0.0515217000522206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 497000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -8384.6935 -8384.6935 -8472.0589 -8472.0589 338.11322 338.11322 23836.731 23836.731 -1226.9551 -1226.9551 498000 -8389.4413 -8389.4413 -8474.7245 -8474.7245 330.05474 330.05474 23799.878 23799.878 1017.7324 1017.7324 Loop time of 264.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.338 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.61 | 263.61 | 263.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068593 | 0.068593 | 0.068593 | 0.0 | 0.03 Output | 0.00013495 | 0.00013495 | 0.00013495 | 0.0 | 0.00 Modify | 0.30268 | 0.30268 | 0.30268 | 0.0 | 0.11 Other | | 0.04003 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239064.0 ave 239064 max 239064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239064 Ave neighs/atom = 119.53200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876558588966, Press = 0.00725747349933642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 498000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -8389.4413 -8389.4413 -8474.7245 -8474.7245 330.05474 330.05474 23799.878 23799.878 1017.7324 1017.7324 499000 -8385.5145 -8385.5145 -8474.8814 -8474.8814 345.85886 345.85886 23817.373 23817.373 -100.05956 -100.05956 Loop time of 264.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.401 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.83 | 263.83 | 263.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068832 | 0.068832 | 0.068832 | 0.0 | 0.03 Output | 0.00014719 | 0.00014719 | 0.00014719 | 0.0 | 0.00 Modify | 0.30266 | 0.30266 | 0.30266 | 0.0 | 0.11 Other | | 0.04028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239616.0 ave 239616 max 239616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239616 Ave neighs/atom = 119.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882502228378, Press = -0.0826424077313716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 499000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -8385.5145 -8385.5145 -8474.8814 -8474.8814 345.85886 345.85886 23817.373 23817.373 -100.05956 -100.05956 500000 -8389.3604 -8389.3604 -8475.6702 -8475.6702 334.0279 334.0279 23826.835 23826.835 -1162.7602 -1162.7602 Loop time of 263.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.286 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.42 | 263.42 | 263.42 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068732 | 0.068732 | 0.068732 | 0.0 | 0.03 Output | 0.00014808 | 0.00014808 | 0.00014808 | 0.0 | 0.00 Modify | 0.30304 | 0.30304 | 0.30304 | 0.0 | 0.11 Other | | 0.04037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239216.0 ave 239216 max 239216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239216 Ave neighs/atom = 119.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884024735919, Press = -0.0210131660858602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 500000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -8389.3604 -8389.3604 -8475.6702 -8475.6702 334.0279 334.0279 23826.835 23826.835 -1162.7602 -1162.7602 501000 -8387.413 -8387.413 -8473.8925 -8473.8925 334.68468 334.68468 23804.519 23804.519 670.02162 670.02162 Loop time of 263.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.228 hours/ns, 3.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.21 | 263.21 | 263.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06932 | 0.06932 | 0.06932 | 0.0 | 0.03 Output | 0.00013912 | 0.00013912 | 0.00013912 | 0.0 | 0.00 Modify | 0.30358 | 0.30358 | 0.30358 | 0.0 | 0.12 Other | | 0.04033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239170.0 ave 239170 max 239170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239170 Ave neighs/atom = 119.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885229610784, Press = 0.0577734827973233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 501000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -8387.413 -8387.413 -8473.8925 -8473.8925 334.68468 334.68468 23804.519 23804.519 670.02162 670.02162 502000 -8386.7584 -8386.7584 -8474.5434 -8474.5434 339.73701 339.73701 23795.626 23795.626 1450.7095 1450.7095 Loop time of 264.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.470 hours/ns, 3.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.08 | 264.08 | 264.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069356 | 0.069356 | 0.069356 | 0.0 | 0.03 Output | 0.00013644 | 0.00013644 | 0.00013644 | 0.0 | 0.00 Modify | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.12 Other | | 0.04079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239676.0 ave 239676 max 239676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239676 Ave neighs/atom = 119.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886233446096, Press = -0.175698149197056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 502000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -8386.7584 -8386.7584 -8474.5434 -8474.5434 339.73701 339.73701 23795.626 23795.626 1450.7095 1450.7095 503000 -8389.0312 -8389.0312 -8474.0491 -8474.0491 329.02823 329.02823 23873.993 23873.993 -4090.6772 -4090.6772 Loop time of 264.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.518 hours/ns, 3.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.25 | 264.25 | 264.25 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068798 | 0.068798 | 0.068798 | 0.0 | 0.03 Output | 0.00013893 | 0.00013893 | 0.00013893 | 0.0 | 0.00 Modify | 0.3042 | 0.3042 | 0.3042 | 0.0 | 0.11 Other | | 0.04054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239706.0 ave 239706 max 239706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239706 Ave neighs/atom = 119.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888167711801, Press = -0.0445955527919107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 503000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -8389.0312 -8389.0312 -8474.0491 -8474.0491 329.02823 329.02823 23873.993 23873.993 -4090.6772 -4090.6772 504000 -8384.3427 -8384.3427 -8470.8492 -8470.8492 334.78921 334.78921 23801.54 23801.54 1291.4786 1291.4786 Loop time of 263.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.299 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.46 | 263.46 | 263.46 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069423 | 0.069423 | 0.069423 | 0.0 | 0.03 Output | 0.00016692 | 0.00016692 | 0.00016692 | 0.0 | 0.00 Modify | 0.30622 | 0.30622 | 0.30622 | 0.0 | 0.12 Other | | 0.0414 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238544.0 ave 238544 max 238544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238544 Ave neighs/atom = 119.27200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893876349351, Press = 0.107671177599404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 504000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -8384.3427 -8384.3427 -8470.8492 -8470.8492 334.78921 334.78921 23801.54 23801.54 1291.4786 1291.4786 505000 -8388.7957 -8388.7957 -8473.3723 -8473.3723 327.32008 327.32008 23797.081 23797.081 1298.191 1298.191 Loop time of 264.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.368 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.71 | 263.71 | 263.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069149 | 0.069149 | 0.069149 | 0.0 | 0.03 Output | 0.0001372 | 0.0001372 | 0.0001372 | 0.0 | 0.00 Modify | 0.3043 | 0.3043 | 0.3043 | 0.0 | 0.12 Other | | 0.0411 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239830.0 ave 239830 max 239830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239830 Ave neighs/atom = 119.91500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897576887752, Press = -0.100285206980589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 505000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -8388.7957 -8388.7957 -8473.3723 -8473.3723 327.32008 327.32008 23797.081 23797.081 1298.191 1298.191 506000 -8386.9471 -8386.9471 -8473.7782 -8473.7782 336.04512 336.04512 23849.247 23849.247 -2279.6605 -2279.6605 Loop time of 264.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.412 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.87 | 263.87 | 263.87 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069 | 0.069 | 0.069 | 0.0 | 0.03 Output | 0.00013639 | 0.00013639 | 0.00013639 | 0.0 | 0.00 Modify | 0.30247 | 0.30247 | 0.30247 | 0.0 | 0.11 Other | | 0.04026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239650.0 ave 239650 max 239650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239650 Ave neighs/atom = 119.82500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900660997049, Press = -0.0221541346633033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 506000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -8386.9471 -8386.9471 -8473.7782 -8473.7782 336.04512 336.04512 23849.247 23849.247 -2279.6605 -2279.6605 507000 -8387.2052 -8387.2052 -8474.2581 -8474.2581 336.90387 336.90387 23799.155 23799.155 1078.4385 1078.4385 Loop time of 263.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.285 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.41 | 263.41 | 263.41 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068727 | 0.068727 | 0.068727 | 0.0 | 0.03 Output | 0.00013647 | 0.00013647 | 0.00013647 | 0.0 | 0.00 Modify | 0.30241 | 0.30241 | 0.30241 | 0.0 | 0.11 Other | | 0.04011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238862.0 ave 238862 max 238862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238862 Ave neighs/atom = 119.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901296790754, Press = 0.122720984184435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 507000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -8387.2052 -8387.2052 -8474.2581 -8474.2581 336.90387 336.90387 23799.155 23799.155 1078.4385 1078.4385 508000 -8393.1799 -8393.1799 -8478.2919 -8478.2919 329.39237 329.39237 23784.322 23784.322 1493.6056 1493.6056 Loop time of 199.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.431 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.24 | 199.24 | 199.24 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052136 | 0.052136 | 0.052136 | 0.0 | 0.03 Output | 9.0863e-05 | 9.0863e-05 | 9.0863e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 0.12 Other | | 0.03194 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239668.0 ave 239668 max 239668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239668 Ave neighs/atom = 119.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899573329018, Press = -0.180611471273483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 508000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -8393.1799 -8393.1799 -8478.2919 -8478.2919 329.39237 329.39237 23784.322 23784.322 1493.6056 1493.6056 509000 -8387.5379 -8387.5379 -8473.6368 -8473.6368 333.21162 333.21162 23870.962 23870.962 -3775.7746 -3775.7746 Loop time of 127.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.405 hours/ns, 7.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.26 | 127.26 | 127.26 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 0.03 Output | 0.00015571 | 0.00015571 | 0.00015571 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.12 Other | | 0.0209 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896763093886, Press = -0.0118323853233815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 509000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -8387.5379 -8387.5379 -8473.6368 -8473.6368 333.21162 333.21162 23870.962 23870.962 -3775.7746 -3775.7746 510000 -8387.5837 -8387.5837 -8473.2776 -8473.2776 331.64432 331.64432 23799.243 23799.243 1321.632 1321.632 Loop time of 127.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.287 hours/ns, 7.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.83 | 126.83 | 126.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033405 | 0.033405 | 0.033405 | 0.0 | 0.03 Output | 8.6892e-05 | 8.6892e-05 | 8.6892e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.12 Other | | 0.02054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238394.0 ave 238394 max 238394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238394 Ave neighs/atom = 119.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895264234992, Press = 0.103508805096697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 510000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -8387.5837 -8387.5837 -8473.2776 -8473.2776 331.64432 331.64432 23799.243 23799.243 1321.632 1321.632 511000 -8385.7457 -8385.7457 -8472.484 -8472.484 335.68602 335.68602 23804.449 23804.449 1072.396 1072.396 Loop time of 127.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.430 hours/ns, 7.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.35 | 127.35 | 127.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 0.03 Output | 8.4198e-05 | 8.4198e-05 | 8.4198e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.12 Other | | 0.02097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89230094404, Press = -0.0750082137780394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 511000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -8385.7457 -8385.7457 -8472.484 -8472.484 335.68602 335.68602 23804.449 23804.449 1072.396 1072.396 512000 -8389.4144 -8389.4144 -8474.4595 -8474.4595 329.13328 329.13328 23826.785 23826.785 -946.90448 -946.90448 Loop time of 127.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.395 hours/ns, 7.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 0.03 Output | 8.5089e-05 | 8.5089e-05 | 8.5089e-05 | 0.0 | 0.00 Modify | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.11 Other | | 0.01975 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239596.0 ave 239596 max 239596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239596 Ave neighs/atom = 119.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892053007481, Press = -0.0267874579068402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 512000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -8389.4144 -8389.4144 -8474.4595 -8474.4595 329.13328 329.13328 23826.785 23826.785 -946.90448 -946.90448 513000 -8387.2469 -8387.2469 -8475.58 -8475.58 341.85837 341.85837 23810.243 23810.243 255.35772 255.35772 Loop time of 127.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.361 hours/ns, 7.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.1 | 127.1 | 127.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 0.03 Output | 8.7318e-05 | 8.7318e-05 | 8.7318e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.12 Other | | 0.01982 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239266.0 ave 239266 max 239266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239266 Ave neighs/atom = 119.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890050614383, Press = 0.0242349366559098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 513000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -8387.2469 -8387.2469 -8475.58 -8475.58 341.85837 341.85837 23810.243 23810.243 255.35772 255.35772 514000 -8392.1141 -8392.1141 -8477.4366 -8477.4366 330.20678 330.20678 23789.595 23789.595 1218.4919 1218.4919 Loop time of 127.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.364 hours/ns, 7.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.11 | 127.11 | 127.11 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033369 | 0.033369 | 0.033369 | 0.0 | 0.03 Output | 8.6154e-05 | 8.6154e-05 | 8.6154e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.12 Other | | 0.02046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239382.0 ave 239382 max 239382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239382 Ave neighs/atom = 119.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883511481607, Press = -0.174706917639117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 514000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -8392.1141 -8392.1141 -8477.4366 -8477.4366 330.20678 330.20678 23789.595 23789.595 1218.4919 1218.4919 515000 -8388.0266 -8388.0266 -8473.7668 -8473.7668 331.82368 331.82368 23867.713 23867.713 -3700.1108 -3700.1108 Loop time of 127.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.365 hours/ns, 7.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.11 | 127.11 | 127.11 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.03 Output | 8.6151e-05 | 8.6151e-05 | 8.6151e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.12 Other | | 0.0206 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881405872021, Press = -0.043723642886802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 515000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -8388.0266 -8388.0266 -8473.7668 -8473.7668 331.82368 331.82368 23867.713 23867.713 -3700.1108 -3700.1108 516000 -8384.2352 -8384.2352 -8472.1971 -8472.1971 340.42145 340.42145 23804.23 23804.23 1161.7 1161.7 Loop time of 127.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.294 hours/ns, 7.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033228 | 0.033228 | 0.033228 | 0.0 | 0.03 Output | 8.5166e-05 | 8.5166e-05 | 8.5166e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.12 Other | | 0.02018 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238582.0 ave 238582 max 238582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238582 Ave neighs/atom = 119.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880451893517, Press = 0.0838733500989216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 516000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -8384.2352 -8384.2352 -8472.1971 -8472.1971 340.42145 340.42145 23804.23 23804.23 1161.7 1161.7 517000 -8388.6736 -8388.6736 -8475.718 -8475.718 336.87107 336.87107 23807.01 23807.01 317.37073 317.37073 Loop time of 127.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.311 hours/ns, 7.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 0.03 Output | 8.9166e-05 | 8.9166e-05 | 8.9166e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.12 Other | | 0.0201 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239528.0 ave 239528 max 239528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239528 Ave neighs/atom = 119.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884128076482, Press = -0.08080452332989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 517000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -8388.6736 -8388.6736 -8475.718 -8475.718 336.87107 336.87107 23807.01 23807.01 317.37073 317.37073 518000 -8385.7284 -8385.7284 -8472.434 -8472.434 335.55954 335.55954 23834.961 23834.961 -1107.0552 -1107.0552 Loop time of 127.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.287 hours/ns, 7.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.83 | 126.83 | 126.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 0.03 Output | 9.5681e-05 | 9.5681e-05 | 9.5681e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.12 Other | | 0.01986 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891097500273, Press = -0.0426336481386723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 518000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -8385.7284 -8385.7284 -8472.434 -8472.434 335.55954 335.55954 23834.961 23834.961 -1107.0552 -1107.0552 519000 -8390.194 -8390.194 -8477.3655 -8477.3655 337.36288 337.36288 23805.05 23805.05 292.09187 292.09187 Loop time of 127.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.313 hours/ns, 7.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.93 | 126.93 | 126.93 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033092 | 0.033092 | 0.033092 | 0.0 | 0.03 Output | 8.6095e-05 | 8.6095e-05 | 8.6095e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 0.12 Other | | 0.0198 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239192.0 ave 239192 max 239192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239192 Ave neighs/atom = 119.59600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893488489249, Press = 0.0178734183728398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 519000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -8390.194 -8390.194 -8477.3655 -8477.3655 337.36288 337.36288 23805.05 23805.05 292.09187 292.09187 520000 -8386.8142 -8386.8142 -8472.0505 -8472.0505 329.8734 329.8734 23817.644 23817.644 71.485533 71.485533 Loop time of 127.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.433 hours/ns, 7.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.36 | 127.36 | 127.36 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033105 | 0.033105 | 0.033105 | 0.0 | 0.03 Output | 8.4742e-05 | 8.4742e-05 | 8.4742e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.12 Other | | 0.01983 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239298.0 ave 239298 max 239298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239298 Ave neighs/atom = 119.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892785305647, Press = -0.107245954814398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 520000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -8386.8142 -8386.8142 -8472.0505 -8472.0505 329.8734 329.8734 23817.644 23817.644 71.485533 71.485533 521000 -8389.0786 -8389.0786 -8473.1494 -8473.1494 325.36258 325.36258 23846.021 23846.021 -2087.5099 -2087.5099 Loop time of 127.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.302 hours/ns, 7.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.89 | 126.89 | 126.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.03 Output | 8.5105e-05 | 8.5105e-05 | 8.5105e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.12 Other | | 0.01981 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239486.0 ave 239486 max 239486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239486 Ave neighs/atom = 119.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893813352852, Press = 0.015003826839726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 521000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -8389.0786 -8389.0786 -8473.1494 -8473.1494 325.36258 325.36258 23846.021 23846.021 -2087.5099 -2087.5099 522000 -8390.6925 -8390.6925 -8476.9923 -8476.9923 333.98937 333.98937 23769.945 23769.945 2757.1838 2757.1838 Loop time of 127.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.281 hours/ns, 7.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.81 | 126.81 | 126.81 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033138 | 0.033138 | 0.033138 | 0.0 | 0.03 Output | 8.6115e-05 | 8.6115e-05 | 8.6115e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.12 Other | | 0.02028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239006.0 ave 239006 max 239006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239006 Ave neighs/atom = 119.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893323155677, Press = 0.0961305362366543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 522000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -8390.6925 -8390.6925 -8476.9923 -8476.9923 333.98937 333.98937 23769.945 23769.945 2757.1838 2757.1838 523000 -8389.3329 -8389.3329 -8475.5262 -8475.5262 333.57674 333.57674 23806.507 23806.507 344.80141 344.80141 Loop time of 137.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.327 hours/ns, 7.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.75 | 137.75 | 137.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 0.03 Output | 0.00014637 | 0.00014637 | 0.00014637 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.12 Other | | 0.02331 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239862.0 ave 239862 max 239862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239862 Ave neighs/atom = 119.93100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89616728976, Press = -0.180879942808214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 523000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -8389.3329 -8389.3329 -8475.5262 -8475.5262 333.57674 333.57674 23806.507 23806.507 344.80141 344.80141 524000 -8383.9259 -8383.9259 -8470.6569 -8470.6569 335.65792 335.65792 23849.983 23849.983 -1818.186 -1818.186 Loop time of 263.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.123 hours/ns, 3.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.83 | 262.83 | 262.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068678 | 0.068678 | 0.068678 | 0.0 | 0.03 Output | 0.00024571 | 0.00024571 | 0.00024571 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.11 Other | | 0.04069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239550.0 ave 239550 max 239550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239550 Ave neighs/atom = 119.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901053776056, Press = 0.00671976480117758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 524000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -8383.9259 -8383.9259 -8470.6569 -8470.6569 335.65792 335.65792 23849.983 23849.983 -1818.186 -1818.186 525000 -8389.7342 -8389.7342 -8475.2667 -8475.2667 331.01979 331.01979 23808.723 23808.723 197.54718 197.54718 Loop time of 264.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.348 hours/ns, 3.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.64 | 263.64 | 263.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068946 | 0.068946 | 0.068946 | 0.0 | 0.03 Output | 0.00016283 | 0.00016283 | 0.00016283 | 0.0 | 0.00 Modify | 0.30296 | 0.30296 | 0.30296 | 0.0 | 0.11 Other | | 0.04043 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238950.0 ave 238950 max 238950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238950 Ave neighs/atom = 119.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904000193659, Press = 0.0209620224008318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 525000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -8389.7342 -8389.7342 -8475.2667 -8475.2667 331.01979 331.01979 23808.723 23808.723 197.54718 197.54718 526000 -8384.9578 -8384.9578 -8471.7269 -8471.7269 335.80529 335.80529 23811.252 23811.252 611.1152 611.1152 Loop time of 264.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.359 hours/ns, 3.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.67 | 263.67 | 263.67 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069061 | 0.069061 | 0.069061 | 0.0 | 0.03 Output | 0.00015837 | 0.00015837 | 0.00015837 | 0.0 | 0.00 Modify | 0.30587 | 0.30587 | 0.30587 | 0.0 | 0.12 Other | | 0.04231 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239432.0 ave 239432 max 239432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239432 Ave neighs/atom = 119.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906377022146, Press = -0.0536596982990178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 526000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -8384.9578 -8384.9578 -8471.7269 -8471.7269 335.80529 335.80529 23811.252 23811.252 611.1152 611.1152 527000 -8388.7971 -8388.7971 -8474.7231 -8474.7231 332.54275 332.54275 23825.468 23825.468 -778.53023 -778.53023 Loop time of 264.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.344 hours/ns, 3.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.62 | 263.62 | 263.62 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0694 | 0.0694 | 0.0694 | 0.0 | 0.03 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.30566 | 0.30566 | 0.30566 | 0.0 | 0.12 Other | | 0.04135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90338288171, Press = -0.0665821868420518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 527000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -8388.7971 -8388.7971 -8474.7231 -8474.7231 332.54275 332.54275 23825.468 23825.468 -778.53023 -778.53023 528000 -8389.5547 -8389.5547 -8473.0564 -8473.0564 323.16022 323.16022 23823.474 23823.474 -524.72718 -524.72718 Loop time of 263.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.087 hours/ns, 3.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.7 | 262.7 | 262.7 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068572 | 0.068572 | 0.068572 | 0.0 | 0.03 Output | 0.00014636 | 0.00014636 | 0.00014636 | 0.0 | 0.00 Modify | 0.30461 | 0.30461 | 0.30461 | 0.0 | 0.12 Other | | 0.04121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239012.0 ave 239012 max 239012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239012 Ave neighs/atom = 119.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901588085583, Press = 0.144639661997667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 528000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -8389.5547 -8389.5547 -8473.0564 -8473.0564 323.16022 323.16022 23823.474 23823.474 -524.72718 -524.72718 529000 -8385.5316 -8385.5316 -8473.5544 -8473.5544 340.65736 340.65736 23760.491 23760.491 3859.3872 3859.3872 Loop time of 263.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.295 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.45 | 263.45 | 263.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0686 | 0.0686 | 0.0686 | 0.0 | 0.03 Output | 0.00023272 | 0.00023272 | 0.00023272 | 0.0 | 0.00 Modify | 0.30302 | 0.30302 | 0.30302 | 0.0 | 0.11 Other | | 0.04095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239432.0 ave 239432 max 239432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239432 Ave neighs/atom = 119.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897919162811, Press = -0.0601889260034755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 529000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -8385.5316 -8385.5316 -8473.5544 -8473.5544 340.65736 340.65736 23760.491 23760.491 3859.3872 3859.3872 530000 -8389.9344 -8389.9344 -8472.7011 -8472.7011 320.31579 320.31579 23834.926 23834.926 -1444.1922 -1444.1922 Loop time of 255.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 71.086 hours/ns, 3.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.51 | 255.51 | 255.51 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066973 | 0.066973 | 0.066973 | 0.0 | 0.03 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.29385 | 0.29385 | 0.29385 | 0.0 | 0.11 Other | | 0.03942 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240248.0 ave 240248 max 240248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240248 Ave neighs/atom = 120.12400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895936123152, Press = -0.131647370152407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 530000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -8389.9344 -8389.9344 -8472.7011 -8472.7011 320.31579 320.31579 23834.926 23834.926 -1444.1922 -1444.1922 531000 -8388.4075 -8388.4075 -8471.3613 -8471.3613 321.03989 321.03989 23822.214 23822.214 -230.51608 -230.51608 Loop time of 220.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.203 hours/ns, 4.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.98 | 219.98 | 219.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 0.03 Output | 0.00014479 | 0.00014479 | 0.00014479 | 0.0 | 0.00 Modify | 0.2546 | 0.2546 | 0.2546 | 0.0 | 0.12 Other | | 0.03512 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239026.0 ave 239026 max 239026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239026 Ave neighs/atom = 119.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897636652766, Press = 0.0489003974654094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 531000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -8388.4075 -8388.4075 -8471.3613 -8471.3613 321.03989 321.03989 23822.214 23822.214 -230.51608 -230.51608 532000 -8387.0867 -8387.0867 -8474.5673 -8474.5673 338.55924 338.55924 23792.62 23792.62 1445.098 1445.098 Loop time of 263.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.306 hours/ns, 3.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.49 | 263.49 | 263.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068765 | 0.068765 | 0.068765 | 0.0 | 0.03 Output | 0.0002371 | 0.0002371 | 0.0002371 | 0.0 | 0.00 Modify | 0.3046 | 0.3046 | 0.3046 | 0.0 | 0.12 Other | | 0.04088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239336.0 ave 239336 max 239336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239336 Ave neighs/atom = 119.66800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893920490842, Press = -0.0206826300212058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 532000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -8387.0867 -8387.0867 -8474.5673 -8474.5673 338.55924 338.55924 23792.62 23792.62 1445.098 1445.098 533000 -8391.2843 -8391.2843 -8474.8006 -8474.8006 323.21666 323.21666 23827.389 23827.389 -1094.4895 -1094.4895 Loop time of 264.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.468 hours/ns, 3.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.07 | 264.07 | 264.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068967 | 0.068967 | 0.068967 | 0.0 | 0.03 Output | 0.00016802 | 0.00016802 | 0.00016802 | 0.0 | 0.00 Modify | 0.30603 | 0.30603 | 0.30603 | 0.0 | 0.12 Other | | 0.04102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239856.0 ave 239856 max 239856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239856 Ave neighs/atom = 119.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89021040175, Press = -0.166535840723679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 533000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -8391.2843 -8391.2843 -8474.8006 -8474.8006 323.21666 323.21666 23827.389 23827.389 -1094.4895 -1094.4895 534000 -8386.2423 -8386.2423 -8474.7295 -8474.7295 342.45478 342.45478 23865.713 23865.713 -3507.7639 -3507.7639 Loop time of 264.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.494 hours/ns, 3.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.16 | 264.16 | 264.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069377 | 0.069377 | 0.069377 | 0.0 | 0.03 Output | 0.00013973 | 0.00013973 | 0.00013973 | 0.0 | 0.00 Modify | 0.3061 | 0.3061 | 0.3061 | 0.0 | 0.12 Other | | 0.04106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239012.0 ave 239012 max 239012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239012 Ave neighs/atom = 119.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886309259252, Press = 0.273374970259976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 534000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -8386.2423 -8386.2423 -8474.7295 -8474.7295 342.45478 342.45478 23865.713 23865.713 -3507.7639 -3507.7639 535000 -8385.3784 -8385.3784 -8473.7206 -8473.7206 341.89355 341.89355 23771.838 23771.838 3115.4929 3115.4929 Loop time of 263.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.333 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.58 | 263.58 | 263.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068871 | 0.068871 | 0.068871 | 0.0 | 0.03 Output | 0.00014366 | 0.00014366 | 0.00014366 | 0.0 | 0.00 Modify | 0.30575 | 0.30575 | 0.30575 | 0.0 | 0.12 Other | | 0.04107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238640.0 ave 238640 max 238640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238640 Ave neighs/atom = 119.32000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884681553625, Press = 0.0369497349719662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 535000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -8385.3784 -8385.3784 -8473.7206 -8473.7206 341.89355 341.89355 23771.838 23771.838 3115.4929 3115.4929 536000 -8388.8613 -8388.8613 -8473.9365 -8473.9365 329.24961 329.24961 23825.01 23825.01 -777.83431 -777.83431 Loop time of 263.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.140 hours/ns, 3.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.89 | 262.89 | 262.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068603 | 0.068603 | 0.068603 | 0.0 | 0.03 Output | 0.00014489 | 0.00014489 | 0.00014489 | 0.0 | 0.00 Modify | 0.30537 | 0.30537 | 0.30537 | 0.0 | 0.12 Other | | 0.04112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239946.0 ave 239946 max 239946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239946 Ave neighs/atom = 119.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890382889132, Press = -0.125902057335349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 536000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -8388.8613 -8388.8613 -8473.9365 -8473.9365 329.24961 329.24961 23825.01 23825.01 -777.83431 -777.83431 537000 -8384.7493 -8384.7493 -8474.6071 -8474.6071 347.75874 347.75874 23838.473 23838.473 -1635.073 -1635.073 Loop time of 264.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.402 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.83 | 263.83 | 263.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069096 | 0.069096 | 0.069096 | 0.0 | 0.03 Output | 0.00014041 | 0.00014041 | 0.00014041 | 0.0 | 0.00 Modify | 0.30649 | 0.30649 | 0.30649 | 0.0 | 0.12 Other | | 0.04123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239312.0 ave 239312 max 239312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239312 Ave neighs/atom = 119.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89412314286, Press = 0.058938637038343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 537000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -8384.7493 -8384.7493 -8474.6071 -8474.6071 347.75874 347.75874 23838.473 23838.473 -1635.073 -1635.073 538000 -8386.5207 -8386.5207 -8473.9561 -8473.9561 338.38411 338.38411 23792.947 23792.947 1562.4179 1562.4179 Loop time of 263.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.216 hours/ns, 3.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.16 | 263.16 | 263.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068848 | 0.068848 | 0.068848 | 0.0 | 0.03 Output | 0.00014713 | 0.00014713 | 0.00014713 | 0.0 | 0.00 Modify | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.12 Other | | 0.04119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238954.0 ave 238954 max 238954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238954 Ave neighs/atom = 119.47700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894608388824, Press = 0.0221821452014917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 538000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -8386.5207 -8386.5207 -8473.9561 -8473.9561 338.38411 338.38411 23792.947 23792.947 1562.4179 1562.4179 539000 -8388.9463 -8388.9463 -8473.1139 -8473.1139 325.73737 325.73737 23820.42 23820.42 -272.30185 -272.30185 Loop time of 178.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.484 ns/day, 49.542 hours/ns, 5.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.07 | 178.07 | 178.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046667 | 0.046667 | 0.046667 | 0.0 | 0.03 Output | 9.8583e-05 | 9.8583e-05 | 9.8583e-05 | 0.0 | 0.00 Modify | 0.20707 | 0.20707 | 0.20707 | 0.0 | 0.12 Other | | 0.02808 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239758.0 ave 239758 max 239758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239758 Ave neighs/atom = 119.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90121247814, Press = -0.122598477719739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 539000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -8388.9463 -8388.9463 -8473.1139 -8473.1139 325.73737 325.73737 23820.42 23820.42 -272.30185 -272.30185 540000 -8386.3259 -8386.3259 -8474.137 -8474.137 339.83797 339.83797 23856.742 23856.742 -2902.2656 -2902.2656 Loop time of 127.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.346 hours/ns, 7.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.05 | 127.05 | 127.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03351 | 0.03351 | 0.03351 | 0.0 | 0.03 Output | 0.00015415 | 0.00015415 | 0.00015415 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.12 Other | | 0.02048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239336.0 ave 239336 max 239336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239336 Ave neighs/atom = 119.66800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906180642707, Press = 0.115344438332878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 540000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -8386.3259 -8386.3259 -8474.137 -8474.137 339.83797 339.83797 23856.742 23856.742 -2902.2656 -2902.2656 541000 -8389.6432 -8389.6432 -8475.7133 -8475.7133 333.09988 333.09988 23762.834 23762.834 3362.556 3362.556 Loop time of 127.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.309 hours/ns, 7.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.91 | 126.91 | 126.91 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033403 | 0.033403 | 0.033403 | 0.0 | 0.03 Output | 8.9598e-05 | 8.9598e-05 | 8.9598e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.12 Other | | 0.02067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238896.0 ave 238896 max 238896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238896 Ave neighs/atom = 119.44800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910885362471, Press = 0.0642183975809841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 541000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -8389.6432 -8389.6432 -8475.7133 -8475.7133 333.09988 333.09988 23762.834 23762.834 3362.556 3362.556 542000 -8390.9223 -8390.9223 -8477.3696 -8477.3696 334.55993 334.55993 23820.549 23820.549 -933.24687 -933.24687 Loop time of 127.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.412 hours/ns, 7.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.28 | 127.28 | 127.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033533 | 0.033533 | 0.033533 | 0.0 | 0.03 Output | 8.9765e-05 | 8.9765e-05 | 8.9765e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.12 Other | | 0.02113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240316.0 ave 240316 max 240316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240316 Ave neighs/atom = 120.15800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911705415632, Press = -0.131644552539849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 542000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -8390.9223 -8390.9223 -8477.3696 -8477.3696 334.55993 334.55993 23820.549 23820.549 -933.24687 -933.24687 543000 -8387.0379 -8387.0379 -8475.4051 -8475.4051 341.99033 341.99033 23826.551 23826.551 -982.46105 -982.46105 Loop time of 127.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.357 hours/ns, 7.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.08 | 127.08 | 127.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 0.03 Output | 7.6615e-05 | 7.6615e-05 | 7.6615e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.12 Other | | 0.02035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90651447464, Press = 0.0208251339256492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 543000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -8387.0379 -8387.0379 -8475.4051 -8475.4051 341.99033 341.99033 23826.551 23826.551 -982.46105 -982.46105 544000 -8393.5134 -8393.5134 -8474.7656 -8474.7656 314.4545 314.4545 23788.24 23788.24 1472.9772 1472.9772 Loop time of 127.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.415 hours/ns, 7.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.29 | 127.29 | 127.29 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033296 | 0.033296 | 0.033296 | 0.0 | 0.03 Output | 8.5225e-05 | 8.5225e-05 | 8.5225e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.12 Other | | 0.02011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239172.0 ave 239172 max 239172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239172 Ave neighs/atom = 119.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903796433402, Press = 0.00656454419999163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 544000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -8393.5134 -8393.5134 -8474.7656 -8474.7656 314.4545 314.4545 23788.24 23788.24 1472.9772 1472.9772 545000 -8387.5026 -8387.5026 -8472.8477 -8472.8477 330.29428 330.29428 23816.559 23816.559 97.333977 97.333977 Loop time of 127.362 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.378 hours/ns, 7.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.16 | 127.16 | 127.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033286 | 0.033286 | 0.033286 | 0.0 | 0.03 Output | 8.4814e-05 | 8.4814e-05 | 8.4814e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.12 Other | | 0.02033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903084219385, Press = -0.0861094399953751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 545000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -8387.5026 -8387.5026 -8472.8477 -8472.8477 330.29428 330.29428 23816.559 23816.559 97.333977 97.333977 546000 -8385.4883 -8385.4883 -8472.5267 -8472.5267 336.84747 336.84747 23843.858 23843.858 -1773.3049 -1773.3049 Loop time of 127.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.328 hours/ns, 7.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.98 | 126.98 | 126.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 0.03 Output | 8.4818e-05 | 8.4818e-05 | 8.4818e-05 | 0.0 | 0.00 Modify | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.12 Other | | 0.01968 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239272.0 ave 239272 max 239272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239272 Ave neighs/atom = 119.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905404672454, Press = -0.00670824641320174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 546000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -8385.4883 -8385.4883 -8472.5267 -8472.5267 336.84747 336.84747 23843.858 23843.858 -1773.3049 -1773.3049 547000 -8388.1945 -8388.1945 -8472.3155 -8472.3155 325.5572 325.5572 23788.494 23788.494 1898.084 1898.084 Loop time of 126.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.230 hours/ns, 7.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.63 | 126.63 | 126.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 0.03 Output | 8.5791e-05 | 8.5791e-05 | 8.5791e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.12 Other | | 0.01976 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239046.0 ave 239046 max 239046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239046 Ave neighs/atom = 119.52300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911960825467, Press = 0.154361673032283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 547000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -8388.1945 -8388.1945 -8472.3155 -8472.3155 325.5572 325.5572 23788.494 23788.494 1898.084 1898.084 548000 -8384.8628 -8384.8628 -8472.0103 -8472.0103 337.27003 337.27003 23788.881 23788.881 2161.4766 2161.4766 Loop time of 127.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.292 hours/ns, 7.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.85 | 126.85 | 126.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033168 | 0.033168 | 0.033168 | 0.0 | 0.03 Output | 8.4766e-05 | 8.4766e-05 | 8.4766e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.12 Other | | 0.01981 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239866.0 ave 239866 max 239866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239866 Ave neighs/atom = 119.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914944528449, Press = -0.149329143405513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 548000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -8384.8628 -8384.8628 -8472.0103 -8472.0103 337.27003 337.27003 23788.881 23788.881 2161.4766 2161.4766 549000 -8388.7261 -8388.7261 -8474.7369 -8474.7369 332.87074 332.87074 23831.349 23831.349 -1297.1491 -1297.1491 Loop time of 127.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.334 hours/ns, 7.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127 | 127 | 127 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 0.03 Output | 9.1702e-05 | 9.1702e-05 | 9.1702e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.12 Other | | 0.01995 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916290115229, Press = -0.0100775718512812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 549000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -8388.7261 -8388.7261 -8474.7369 -8474.7369 332.87074 332.87074 23831.349 23831.349 -1297.1491 -1297.1491 550000 -8385.8087 -8385.8087 -8474.2129 -8474.2129 342.13361 342.13361 23811.383 23811.383 313.79629 313.79629 Loop time of 127.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.338 hours/ns, 7.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.01 | 127.01 | 127.01 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 0.03 Output | 8.7721e-05 | 8.7721e-05 | 8.7721e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.12 Other | | 0.0203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239348.0 ave 239348 max 239348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239348 Ave neighs/atom = 119.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916899487256, Press = 0.0334053562378631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 550000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -8385.8087 -8385.8087 -8474.2129 -8474.2129 342.13361 342.13361 23811.383 23811.383 313.79629 313.79629 551000 -8386.9674 -8386.9674 -8473.3087 -8473.3087 334.14992 334.14992 23810.453 23810.453 317.93972 317.93972 Loop time of 126.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.256 hours/ns, 7.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.72 | 126.72 | 126.72 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 0.03 Output | 8.5901e-05 | 8.5901e-05 | 8.5901e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.12 Other | | 0.02001 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917233685511, Press = -0.0630858728789226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 551000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -8386.9674 -8386.9674 -8473.3087 -8473.3087 334.14992 334.14992 23810.453 23810.453 317.93972 317.93972 552000 -8387.4164 -8387.4164 -8472.5007 -8472.5007 329.28493 329.28493 23845.55 23845.55 -1946.1136 -1946.1136 Loop time of 127.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.327 hours/ns, 7.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.98 | 126.98 | 126.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033081 | 0.033081 | 0.033081 | 0.0 | 0.03 Output | 8.6389e-05 | 8.6389e-05 | 8.6389e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.11 Other | | 0.01969 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924954975317, Press = -0.0241532762388728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 552000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -8387.4164 -8387.4164 -8472.5007 -8472.5007 329.28493 329.28493 23845.55 23845.55 -1946.1136 -1946.1136 553000 -8387.7499 -8387.7499 -8474.2056 -8474.2056 334.59283 334.59283 23791.335 23791.335 1690.1814 1690.1814 Loop time of 127.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.295 hours/ns, 7.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033263 | 0.033263 | 0.033263 | 0.0 | 0.03 Output | 8.7062e-05 | 8.7062e-05 | 8.7062e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.12 Other | | 0.02024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239020.0 ave 239020 max 239020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239020 Ave neighs/atom = 119.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923773156051, Press = 0.145793139837015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 553000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -8387.7499 -8387.7499 -8474.2056 -8474.2056 334.59283 334.59283 23791.335 23791.335 1690.1814 1690.1814 554000 -8390.2714 -8390.2714 -8475.1225 -8475.1225 328.38247 328.38247 23789.736 23789.736 1599.5956 1599.5956 Loop time of 158.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.955 hours/ns, 6.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.98 | 157.98 | 157.98 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041829 | 0.041829 | 0.041829 | 0.0 | 0.03 Output | 0.00015663 | 0.00015663 | 0.00015663 | 0.0 | 0.00 Modify | 0.18527 | 0.18527 | 0.18527 | 0.0 | 0.12 Other | | 0.02638 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239772.0 ave 239772 max 239772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239772 Ave neighs/atom = 119.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925531800032, Press = -0.162745425902874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 554000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -8390.2714 -8390.2714 -8475.1225 -8475.1225 328.38247 328.38247 23789.736 23789.736 1599.5956 1599.5956 555000 -8384.5613 -8384.5613 -8471.8137 -8471.8137 337.67577 337.67577 23855.972 23855.972 -2344.799 -2344.799 Loop time of 140.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.912 hours/ns, 7.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.86 | 139.86 | 139.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036533 | 0.036533 | 0.036533 | 0.0 | 0.03 Output | 8.1452e-05 | 8.1452e-05 | 8.1452e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.12 Other | | 0.02182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239656.0 ave 239656 max 239656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239656 Ave neighs/atom = 119.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930005587624, Press = -0.0241509654149071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 555000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -8384.5613 -8384.5613 -8471.8137 -8471.8137 337.67577 337.67577 23855.972 23855.972 -2344.799 -2344.799 556000 -8387.2646 -8387.2646 -8475.4801 -8475.4801 341.40312 341.40312 23800.379 23800.379 911.80164 911.80164 Loop time of 219.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.048 hours/ns, 4.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.43 | 219.43 | 219.43 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05783 | 0.05783 | 0.05783 | 0.0 | 0.03 Output | 0.00014126 | 0.00014126 | 0.00014126 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 0.12 Other | | 0.03451 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238876.0 ave 238876 max 238876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238876 Ave neighs/atom = 119.43800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93229884146, Press = 0.0972378723817651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 556000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -8387.2646 -8387.2646 -8475.4801 -8475.4801 341.40312 341.40312 23800.379 23800.379 911.80164 911.80164 557000 -8389.5324 -8389.5324 -8475.7319 -8475.7319 333.60091 333.60091 23799.112 23799.112 940.68102 940.68102 Loop time of 263.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.296 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.45 | 263.45 | 263.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068929 | 0.068929 | 0.068929 | 0.0 | 0.03 Output | 0.00022813 | 0.00022813 | 0.00022813 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.12 Other | | 0.04098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239692.0 ave 239692 max 239692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239692 Ave neighs/atom = 119.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937271080983, Press = -0.114677109242166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 557000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -8389.5324 -8389.5324 -8475.7319 -8475.7319 333.60091 333.60091 23799.112 23799.112 940.68102 940.68102 558000 -8390.127 -8390.127 -8474.5363 -8474.5363 326.67248 326.67248 23846.916 23846.916 -2312.81 -2312.81 Loop time of 264.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.379 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.75 | 263.75 | 263.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068863 | 0.068863 | 0.068863 | 0.0 | 0.03 Output | 0.00013412 | 0.00013412 | 0.00013412 | 0.0 | 0.00 Modify | 0.30439 | 0.30439 | 0.30439 | 0.0 | 0.12 Other | | 0.04103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239462.0 ave 239462 max 239462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239462 Ave neighs/atom = 119.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936645924979, Press = -0.00539366027739793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 558000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -8390.127 -8390.127 -8474.5363 -8474.5363 326.67248 326.67248 23846.916 23846.916 -2312.81 -2312.81 559000 -8386.6417 -8386.6417 -8473.5523 -8473.5523 336.35291 336.35291 23792.257 23792.257 1751.498 1751.498 Loop time of 263.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.296 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.45 | 263.45 | 263.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068927 | 0.068927 | 0.068927 | 0.0 | 0.03 Output | 0.00013802 | 0.00013802 | 0.00013802 | 0.0 | 0.00 Modify | 0.30426 | 0.30426 | 0.30426 | 0.0 | 0.12 Other | | 0.04087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238902.0 ave 238902 max 238902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238902 Ave neighs/atom = 119.45100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936765803945, Press = 0.091078645424274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 559000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -8386.6417 -8386.6417 -8473.5523 -8473.5523 336.35291 336.35291 23792.257 23792.257 1751.498 1751.498 560000 -8390.3781 -8390.3781 -8474.8436 -8474.8436 326.89026 326.89026 23780.056 23780.056 2207.4946 2207.4946 Loop time of 264.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.591 hours/ns, 3.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.51 | 264.51 | 264.51 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068307 | 0.068307 | 0.068307 | 0.0 | 0.03 Output | 0.0001382 | 0.0001382 | 0.0001382 | 0.0 | 0.00 Modify | 0.30402 | 0.30402 | 0.30402 | 0.0 | 0.11 Other | | 0.04078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239908.0 ave 239908 max 239908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239908 Ave neighs/atom = 119.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933656400263, Press = -0.24776627990215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 560000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -8390.3781 -8390.3781 -8474.8436 -8474.8436 326.89026 326.89026 23780.056 23780.056 2207.4946 2207.4946 561000 -8389.0533 -8389.0533 -8473.9904 -8473.9904 328.71539 328.71539 23865.636 23865.636 -3463.9413 -3463.9413 Loop time of 264.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.391 hours/ns, 3.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.79 | 263.79 | 263.79 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0686 | 0.0686 | 0.0686 | 0.0 | 0.03 Output | 0.00015087 | 0.00015087 | 0.00015087 | 0.0 | 0.00 Modify | 0.30303 | 0.30303 | 0.30303 | 0.0 | 0.11 Other | | 0.04052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239976.0 ave 239976 max 239976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239976 Ave neighs/atom = 119.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934205855668, Press = 0.0122354236810707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 561000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -8389.0533 -8389.0533 -8473.9904 -8473.9904 328.71539 328.71539 23865.636 23865.636 -3463.9413 -3463.9413 562000 -8387.6348 -8387.6348 -8473.9575 -8473.9575 334.07751 334.07751 23799.237 23799.237 1119.3216 1119.3216 Loop time of 264.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.402 hours/ns, 3.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.83 | 263.83 | 263.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068657 | 0.068657 | 0.068657 | 0.0 | 0.03 Output | 0.00015036 | 0.00015036 | 0.00015036 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.12 Other | | 0.04104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238614.0 ave 238614 max 238614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238614 Ave neighs/atom = 119.30700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928422682461, Press = 0.0794420713043771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 562000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -8387.6348 -8387.6348 -8473.9575 -8473.9575 334.07751 334.07751 23799.237 23799.237 1119.3216 1119.3216 563000 -8388.8063 -8388.8063 -8475.2034 -8475.2034 334.36572 334.36572 23803.874 23803.874 671.90431 671.90431 Loop time of 238.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.206 hours/ns, 4.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.97 | 237.97 | 237.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062304 | 0.062304 | 0.062304 | 0.0 | 0.03 Output | 0.00013768 | 0.00013768 | 0.00013768 | 0.0 | 0.00 Modify | 0.27465 | 0.27465 | 0.27465 | 0.0 | 0.12 Other | | 0.03707 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239950.0 ave 239950 max 239950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239950 Ave neighs/atom = 119.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928921342707, Press = -0.0625116819025154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 563000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -8388.8063 -8388.8063 -8475.2034 -8475.2034 334.36572 334.36572 23803.874 23803.874 671.90431 671.90431 564000 -8385.8715 -8385.8715 -8473.2639 -8473.2639 338.21754 338.21754 23844.768 23844.768 -1886.5354 -1886.5354 Loop time of 205.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.182 hours/ns, 4.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.53 | 205.53 | 205.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053829 | 0.053829 | 0.053829 | 0.0 | 0.03 Output | 9.6875e-05 | 9.6875e-05 | 9.6875e-05 | 0.0 | 0.00 Modify | 0.23901 | 0.23901 | 0.23901 | 0.0 | 0.12 Other | | 0.03302 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239586.0 ave 239586 max 239586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239586 Ave neighs/atom = 119.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930245172786, Press = -0.0153775909117422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 564000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -8385.8715 -8385.8715 -8473.2639 -8473.2639 338.21754 338.21754 23844.768 23844.768 -1886.5354 -1886.5354 565000 -8388.1691 -8388.1691 -8474.6339 -8474.6339 334.62777 334.62777 23786.187 23786.187 1882.1086 1882.1086 Loop time of 126.885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.246 hours/ns, 7.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.68 | 126.68 | 126.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033381 | 0.033381 | 0.033381 | 0.0 | 0.03 Output | 0.00015984 | 0.00015984 | 0.00015984 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.12 Other | | 0.02165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238888.0 ave 238888 max 238888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238888 Ave neighs/atom = 119.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934189770756, Press = 0.171899407218413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 565000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -8388.1691 -8388.1691 -8474.6339 -8474.6339 334.62777 334.62777 23786.187 23786.187 1882.1086 1882.1086 566000 -8384.5882 -8384.5882 -8473.683 -8473.683 344.8062 344.8062 23786.474 23786.474 2114.3205 2114.3205 Loop time of 127.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.381 hours/ns, 7.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.17 | 127.17 | 127.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 0.03 Output | 8.294e-05 | 8.294e-05 | 8.294e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.12 Other | | 0.02093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239886.0 ave 239886 max 239886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239886 Ave neighs/atom = 119.94300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937399921457, Press = -0.167937017337045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 566000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -8384.5882 -8384.5882 -8473.683 -8473.683 344.8062 344.8062 23786.474 23786.474 2114.3205 2114.3205 567000 -8389.9798 -8389.9798 -8474.1493 -8474.1493 325.74455 325.74455 23848.675 23848.675 -2449.7575 -2449.7575 Loop time of 127.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.391 hours/ns, 7.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.21 | 127.21 | 127.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 0.03 Output | 8.4406e-05 | 8.4406e-05 | 8.4406e-05 | 0.0 | 0.00 Modify | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.12 Other | | 0.01977 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239848.0 ave 239848 max 239848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239848 Ave neighs/atom = 119.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942601082863, Press = 0.00382791096687595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 567000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -8389.9798 -8389.9798 -8474.1493 -8474.1493 325.74455 325.74455 23848.675 23848.675 -2449.7575 -2449.7575 568000 -8384.9447 -8384.9447 -8473.7764 -8473.7764 343.7878 343.7878 23804.423 23804.423 1010.1766 1010.1766 Loop time of 127.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.323 hours/ns, 7.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.96 | 126.96 | 126.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033105 | 0.033105 | 0.033105 | 0.0 | 0.03 Output | 8.4668e-05 | 8.4668e-05 | 8.4668e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.12 Other | | 0.01966 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238958.0 ave 238958 max 238958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238958 Ave neighs/atom = 119.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944800182348, Press = 0.106597391063553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 568000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -8384.9447 -8384.9447 -8473.7764 -8473.7764 343.7878 343.7878 23804.423 23804.423 1010.1766 1010.1766 569000 -8391.0098 -8391.0098 -8475.2213 -8475.2213 325.90715 325.90715 23792.374 23792.374 1299.9472 1299.9472 Loop time of 127.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.350 hours/ns, 7.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.06 | 127.06 | 127.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 0.03 Output | 8.7374e-05 | 8.7374e-05 | 8.7374e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.12 Other | | 0.01972 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239708.0 ave 239708 max 239708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239708 Ave neighs/atom = 119.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944333620692, Press = -0.0814967969711457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 569000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -8391.0098 -8391.0098 -8475.2213 -8475.2213 325.90715 325.90715 23792.374 23792.374 1299.9472 1299.9472 570000 -8387.4232 -8387.4232 -8472.5237 -8472.5237 329.34752 329.34752 23852.346 23852.346 -2508.1751 -2508.1751 Loop time of 127.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.357 hours/ns, 7.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.08 | 127.08 | 127.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033275 | 0.033275 | 0.033275 | 0.0 | 0.03 Output | 8.5692e-05 | 8.5692e-05 | 8.5692e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.12 Other | | 0.02004 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941523422639, Press = 0.00972404923549272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 570000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -8387.4232 -8387.4232 -8472.5237 -8472.5237 329.34752 329.34752 23852.346 23852.346 -2508.1751 -2508.1751 571000 -8389.4795 -8389.4795 -8476.5461 -8476.5461 336.95675 336.95675 23784.961 23784.961 1741.6194 1741.6194 Loop time of 127.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.352 hours/ns, 7.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 0.03 Output | 8.6961e-05 | 8.6961e-05 | 8.6961e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.12 Other | | 0.01984 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238862.0 ave 238862 max 238862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238862 Ave neighs/atom = 119.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936143102725, Press = 0.178218701322253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 571000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -8389.4795 -8389.4795 -8476.5461 -8476.5461 336.95675 336.95675 23784.961 23784.961 1741.6194 1741.6194 572000 -8390.0516 -8390.0516 -8476.5609 -8476.5609 334.80015 334.80015 23785.4 23785.4 1722.4599 1722.4599 Loop time of 127.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.346 hours/ns, 7.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.04 | 127.04 | 127.04 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.03 Output | 8.7175e-05 | 8.7175e-05 | 8.7175e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.12 Other | | 0.02033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239654.0 ave 239654 max 239654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239654 Ave neighs/atom = 119.82700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936090675712, Press = -0.139987468705288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 572000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -8390.0516 -8390.0516 -8476.5609 -8476.5609 334.80015 334.80015 23785.4 23785.4 1722.4599 1722.4599 573000 -8383.3133 -8383.3133 -8471.3996 -8471.3996 340.90316 340.90316 23847.872 23847.872 -1797.3714 -1797.3714 Loop time of 127.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.296 hours/ns, 7.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 0.03 Output | 9.0616e-05 | 9.0616e-05 | 9.0616e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.12 Other | | 0.02022 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239836.0 ave 239836 max 239836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239836 Ave neighs/atom = 119.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940987756498, Press = -0.0201650480679006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 573000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -8383.3133 -8383.3133 -8471.3996 -8471.3996 340.90316 340.90316 23847.872 23847.872 -1797.3714 -1797.3714 574000 -8388.2553 -8388.2553 -8474.6732 -8474.6732 334.44612 334.44612 23809.797 23809.797 191.12173 191.12173 Loop time of 127.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.280 hours/ns, 7.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.81 | 126.81 | 126.81 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 0.03 Output | 0.0001056 | 0.0001056 | 0.0001056 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.12 Other | | 0.01974 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238998.0 ave 238998 max 238998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238998 Ave neighs/atom = 119.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942606463868, Press = 0.088609598725788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 574000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -8388.2553 -8388.2553 -8474.6732 -8474.6732 334.44612 334.44612 23809.797 23809.797 191.12173 191.12173 575000 -8385.4858 -8385.4858 -8474.0465 -8474.0465 342.73889 342.73889 23804.788 23804.788 897.96446 897.96446 Loop time of 127.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.314 hours/ns, 7.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.93 | 126.93 | 126.93 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 0.03 Output | 8.4724e-05 | 8.4724e-05 | 8.4724e-05 | 0.0 | 0.00 Modify | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.12 Other | | 0.01973 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239388.0 ave 239388 max 239388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239388 Ave neighs/atom = 119.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948810261373, Press = -0.0190089494066809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 575000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -8385.4858 -8385.4858 -8474.0465 -8474.0465 342.73889 342.73889 23804.788 23804.788 897.96446 897.96446 576000 -8390.9482 -8390.9482 -8474.6533 -8474.6533 323.94733 323.94733 23832.524 23832.524 -1388.5523 -1388.5523 Loop time of 127.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.374 hours/ns, 7.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.15 | 127.15 | 127.15 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 0.03 Output | 8.5159e-05 | 8.5159e-05 | 8.5159e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.12 Other | | 0.01969 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947697934047, Press = -0.061616129360986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 576000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -8390.9482 -8390.9482 -8474.6533 -8474.6533 323.94733 323.94733 23832.524 23832.524 -1388.5523 -1388.5523 577000 -8386.7575 -8386.7575 -8475.1784 -8475.1784 342.19789 342.19789 23821.861 23821.861 -512.78836 -512.78836 Loop time of 127.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.330 hours/ns, 7.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.99 | 126.99 | 126.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033156 | 0.033156 | 0.033156 | 0.0 | 0.03 Output | 8.4577e-05 | 8.4577e-05 | 8.4577e-05 | 0.0 | 0.00 Modify | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.12 Other | | 0.01964 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238992.0 ave 238992 max 238992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238992 Ave neighs/atom = 119.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944810534802, Press = 0.222865506544442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 577000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -8386.7575 -8386.7575 -8475.1784 -8475.1784 342.19789 342.19789 23821.861 23821.861 -512.78836 -512.78836 578000 -8391.4815 -8391.4815 -8477.7524 -8477.7524 333.87731 333.87731 23770.823 23770.823 2509.3273 2509.3273 Loop time of 127.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.353 hours/ns, 7.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 0.03 Output | 8.6811e-05 | 8.6811e-05 | 8.6811e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.12 Other | | 0.02095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239196.0 ave 239196 max 239196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239196 Ave neighs/atom = 119.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94042724888, Press = -0.0362607595646748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 578000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -8391.4815 -8391.4815 -8477.7524 -8477.7524 333.87731 333.87731 23770.823 23770.823 2509.3273 2509.3273 579000 -8386.2422 -8386.2422 -8475.1723 -8475.1723 344.16867 344.16867 23843.028 23843.028 -1984.6875 -1984.6875 Loop time of 127.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.676 ns/day, 35.491 hours/ns, 7.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.57 | 127.57 | 127.57 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033216 | 0.033216 | 0.033216 | 0.0 | 0.03 Output | 8.6928e-05 | 8.6928e-05 | 8.6928e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.12 Other | | 0.02025 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240100.0 ave 240100 max 240100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240100 Ave neighs/atom = 120.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937680113112, Press = -0.0406896171778352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 579000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -8386.2422 -8386.2422 -8475.1723 -8475.1723 344.16867 344.16867 23843.028 23843.028 -1984.6875 -1984.6875 580000 -8384.7891 -8384.7891 -8470.1892 -8470.1892 330.5072 330.5072 23824.684 23824.684 -171.62812 -171.62812 Loop time of 127.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.279 hours/ns, 7.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.8 | 126.8 | 126.8 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033264 | 0.033264 | 0.033264 | 0.0 | 0.03 Output | 8.6759e-05 | 8.6759e-05 | 8.6759e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.12 Other | | 0.02018 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238894.0 ave 238894 max 238894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238894 Ave neighs/atom = 119.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936593596304, Press = 0.0866243753444353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 580000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -8384.7891 -8384.7891 -8470.1892 -8470.1892 330.5072 330.5072 23824.684 23824.684 -171.62812 -171.62812 581000 -8388.5955 -8388.5955 -8475.2334 -8475.2334 335.29782 335.29782 23799.583 23799.583 913.55053 913.55053 Loop time of 126.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.177 hours/ns, 7.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.44 | 126.44 | 126.44 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 0.03 Output | 8.7033e-05 | 8.7033e-05 | 8.7033e-05 | 0.0 | 0.00 Modify | 0.14753 | 0.14753 | 0.14753 | 0.0 | 0.12 Other | | 0.02017 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239636.0 ave 239636 max 239636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239636 Ave neighs/atom = 119.81800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942256179518, Press = 0.0162172537426049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 581000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -8388.5955 -8388.5955 -8475.2334 -8475.2334 335.29782 335.29782 23799.583 23799.583 913.55053 913.55053 582000 -8385.7141 -8385.7141 -8471.3496 -8471.3496 331.41852 331.41852 23819.932 23819.932 115.31511 115.31511 Loop time of 233.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.843 hours/ns, 4.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.06 | 233.06 | 233.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061436 | 0.061436 | 0.061436 | 0.0 | 0.03 Output | 0.00015748 | 0.00015748 | 0.00015748 | 0.0 | 0.00 Modify | 0.2728 | 0.2728 | 0.2728 | 0.0 | 0.12 Other | | 0.03831 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239648.0 ave 239648 max 239648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239648 Ave neighs/atom = 119.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944936432231, Press = 0.00449849812222944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 582000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -8385.7141 -8385.7141 -8471.3496 -8471.3496 331.41852 331.41852 23819.932 23819.932 115.31511 115.31511 583000 -8393.8433 -8393.8433 -8474.2803 -8474.2803 311.29935 311.29935 23796.042 23796.042 937.61149 937.61149 Loop time of 144.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.212 hours/ns, 6.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.52 | 144.52 | 144.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.03 Output | 9.3087e-05 | 9.3087e-05 | 9.3087e-05 | 0.0 | 0.00 Modify | 0.1747 | 0.1747 | 0.1747 | 0.0 | 0.12 Other | | 0.0282 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942000174181, Press = 0.0286896361977254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 583000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -8393.8433 -8393.8433 -8474.2803 -8474.2803 311.29935 311.29935 23796.042 23796.042 937.61149 937.61149 584000 -8386.9287 -8386.9287 -8472.3534 -8472.3534 330.60248 330.60248 23811.874 23811.874 408.13753 408.13753 Loop time of 127.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.391 hours/ns, 7.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.21 | 127.21 | 127.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033093 | 0.033093 | 0.033093 | 0.0 | 0.03 Output | 8.4888e-05 | 8.4888e-05 | 8.4888e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.12 Other | | 0.01989 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239922.0 ave 239922 max 239922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239922 Ave neighs/atom = 119.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939008096246, Press = -0.0379065344818178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 584000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -8386.9287 -8386.9287 -8472.3534 -8472.3534 330.60248 330.60248 23811.874 23811.874 408.13753 408.13753 585000 -8386.6957 -8386.6957 -8474.4278 -8474.4278 339.53259 339.53259 23866.353 23866.353 -3496.8021 -3496.8021 Loop time of 127.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.354 hours/ns, 7.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 0.03 Output | 8.2647e-05 | 8.2647e-05 | 8.2647e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.12 Other | | 0.02059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239476.0 ave 239476 max 239476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239476 Ave neighs/atom = 119.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935467291244, Press = 0.0396936597561391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 585000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -8386.6957 -8386.6957 -8474.4278 -8474.4278 339.53259 339.53259 23866.353 23866.353 -3496.8021 -3496.8021 586000 -8389.807 -8389.807 -8474.5991 -8474.5991 328.15417 328.15417 23778.14 23778.14 2451.6827 2451.6827 Loop time of 127.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.295 hours/ns, 7.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 0.03 Output | 8.6262e-05 | 8.6262e-05 | 8.6262e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.12 Other | | 0.02047 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238464.0 ave 238464 max 238464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238464 Ave neighs/atom = 119.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936414712783, Press = 0.116221301159909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 586000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -8389.807 -8389.807 -8474.5991 -8474.5991 328.15417 328.15417 23778.14 23778.14 2451.6827 2451.6827 587000 -8389.2014 -8389.2014 -8475.9027 -8475.9027 335.54312 335.54312 23804.884 23804.884 392.98188 392.98188 Loop time of 127.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.412 hours/ns, 7.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.28 | 127.28 | 127.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 0.03 Output | 8.751e-05 | 8.751e-05 | 8.751e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.12 Other | | 0.0205 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239886.0 ave 239886 max 239886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239886 Ave neighs/atom = 119.94300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929103369298, Press = -0.091662841027408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 587000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -8389.2014 -8389.2014 -8475.9027 -8475.9027 335.54312 335.54312 23804.884 23804.884 392.98188 392.98188 588000 -8385.538 -8385.538 -8473.3841 -8473.3841 339.97372 339.97372 23837.738 23837.738 -1384.1732 -1384.1732 Loop time of 127.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.438 hours/ns, 7.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.37 | 127.37 | 127.37 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033282 | 0.033282 | 0.033282 | 0.0 | 0.03 Output | 8.6058e-05 | 8.6058e-05 | 8.6058e-05 | 0.0 | 0.00 Modify | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.12 Other | | 0.02008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929068643791, Press = 0.0105513300211785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 588000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -8385.538 -8385.538 -8473.3841 -8473.3841 339.97372 339.97372 23837.738 23837.738 -1384.1732 -1384.1732 589000 -8387.8724 -8387.8724 -8474.0521 -8474.0521 333.52444 333.52444 23806.473 23806.473 598.95663 598.95663 Loop time of 127.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.305 hours/ns, 7.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.9 | 126.9 | 126.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 0.03 Output | 8.3839e-05 | 8.3839e-05 | 8.3839e-05 | 0.0 | 0.00 Modify | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.12 Other | | 0.01966 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239114.0 ave 239114 max 239114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239114 Ave neighs/atom = 119.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934712469307, Press = 0.0379362958205265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 589000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -8387.8724 -8387.8724 -8474.0521 -8474.0521 333.52444 333.52444 23806.473 23806.473 598.95663 598.95663 590000 -8390.5143 -8390.5143 -8476.8598 -8476.8598 334.16579 334.16579 23806.142 23806.142 320.8061 320.8061 Loop time of 127.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.305 hours/ns, 7.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.9 | 126.9 | 126.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033125 | 0.033125 | 0.033125 | 0.0 | 0.03 Output | 8.4252e-05 | 8.4252e-05 | 8.4252e-05 | 0.0 | 0.00 Modify | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.12 Other | | 0.01998 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239698.0 ave 239698 max 239698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239698 Ave neighs/atom = 119.84900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935968603767, Press = -0.040883638487592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 590000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -8390.5143 -8390.5143 -8476.8598 -8476.8598 334.16579 334.16579 23806.142 23806.142 320.8061 320.8061 591000 -8385.6029 -8385.6029 -8473.984 -8473.984 342.04384 342.04384 23833.538 23833.538 -1059.9681 -1059.9681 Loop time of 127.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.374 hours/ns, 7.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.15 | 127.15 | 127.15 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033092 | 0.033092 | 0.033092 | 0.0 | 0.03 Output | 8.3452e-05 | 8.3452e-05 | 8.3452e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.12 Other | | 0.02008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239362.0 ave 239362 max 239362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239362 Ave neighs/atom = 119.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931909481106, Press = -0.00123228430574987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 591000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -8385.6029 -8385.6029 -8473.984 -8473.984 342.04384 342.04384 23833.538 23833.538 -1059.9681 -1059.9681 592000 -8389.7245 -8389.7245 -8474.5196 -8474.5196 328.16565 328.16565 23808.072 23808.072 403.66417 403.66417 Loop time of 127.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.359 hours/ns, 7.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.09 | 127.09 | 127.09 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 0.03 Output | 8.4814e-05 | 8.4814e-05 | 8.4814e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.12 Other | | 0.02001 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239164.0 ave 239164 max 239164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239164 Ave neighs/atom = 119.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930193986817, Press = 0.0564391291417884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 592000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -8389.7245 -8389.7245 -8474.5196 -8474.5196 328.16565 328.16565 23808.072 23808.072 403.66417 403.66417 593000 -8386.5778 -8386.5778 -8474.0698 -8474.0698 338.60304 338.60304 23786.676 23786.676 2038.8175 2038.8175 Loop time of 201.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.942 hours/ns, 4.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.07 | 201.07 | 201.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052599 | 0.052599 | 0.052599 | 0.0 | 0.03 Output | 8.6906e-05 | 8.6906e-05 | 8.6906e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.12 Other | | 0.03192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931458850764, Press = -0.112448016984859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 593000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -8386.5778 -8386.5778 -8474.0698 -8474.0698 338.60304 338.60304 23786.676 23786.676 2038.8175 2038.8175 594000 -8391.095 -8391.095 -8475.0275 -8475.0275 324.82764 324.82764 23867.02 23867.02 -3796.563 -3796.563 Loop time of 127.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.433 hours/ns, 7.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.35 | 127.35 | 127.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033861 | 0.033861 | 0.033861 | 0.0 | 0.03 Output | 7.5945e-05 | 7.5945e-05 | 7.5945e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.12 Other | | 0.02297 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239860.0 ave 239860 max 239860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239860 Ave neighs/atom = 119.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931891933944, Press = -0.0416323198918422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 594000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -8391.095 -8391.095 -8475.0275 -8475.0275 324.82764 324.82764 23867.02 23867.02 -3796.563 -3796.563 595000 -8388.4288 -8388.4288 -8473.6537 -8473.6537 329.82887 329.82887 23799.639 23799.639 1061.139 1061.139 Loop time of 127.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.357 hours/ns, 7.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.08 | 127.08 | 127.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.03 Output | 8.3816e-05 | 8.3816e-05 | 8.3816e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.12 Other | | 0.02022 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238594.0 ave 238594 max 238594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238594 Ave neighs/atom = 119.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93443043545, Press = 0.100713356077466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 595000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -8388.4288 -8388.4288 -8473.6537 -8473.6537 329.82887 329.82887 23799.639 23799.639 1061.139 1061.139 596000 -8386.6171 -8386.6171 -8473.777 -8473.777 337.31811 337.31811 23804.837 23804.837 856.00788 856.00788 Loop time of 127.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.397 hours/ns, 7.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.23 | 127.23 | 127.23 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033256 | 0.033256 | 0.033256 | 0.0 | 0.03 Output | 8.7074e-05 | 8.7074e-05 | 8.7074e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.12 Other | | 0.02013 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239788.0 ave 239788 max 239788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239788 Ave neighs/atom = 119.89400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937732578125, Press = -0.0689456488150676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 596000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -8386.6171 -8386.6171 -8473.777 -8473.777 337.31811 337.31811 23804.837 23804.837 856.00788 856.00788 597000 -8386.4918 -8386.4918 -8472.3342 -8472.3342 332.21891 332.21891 23835.542 23835.542 -1078.4469 -1078.4469 Loop time of 136.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.900 hours/ns, 7.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.22 | 136.22 | 136.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 0.03 Output | 8.3658e-05 | 8.3658e-05 | 8.3658e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.12 Other | | 0.02167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239742.0 ave 239742 max 239742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239742 Ave neighs/atom = 119.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944246385913, Press = -0.0274793176914783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 597000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -8386.4918 -8386.4918 -8472.3342 -8472.3342 332.21891 332.21891 23835.542 23835.542 -1078.4469 -1078.4469 598000 -8387.6711 -8387.6711 -8475.2653 -8475.2653 338.9984 338.9984 23809.419 23809.419 308.90851 308.90851 Loop time of 126.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.235 hours/ns, 7.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.65 | 126.65 | 126.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033021 | 0.033021 | 0.033021 | 0.0 | 0.03 Output | 8.3978e-05 | 8.3978e-05 | 8.3978e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.12 Other | | 0.01986 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239248.0 ave 239248 max 239248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239248 Ave neighs/atom = 119.62400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945746512006, Press = 0.100131481739888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 598000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -8387.6711 -8387.6711 -8475.2653 -8475.2653 338.9984 338.9984 23809.419 23809.419 308.90851 308.90851 599000 -8388.5921 -8388.5921 -8475.5627 -8475.5627 336.5854 336.5854 23756.9 23756.9 3717.7603 3717.7603 Loop time of 126.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.181 hours/ns, 7.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.45 | 126.45 | 126.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 0.03 Output | 8.5189e-05 | 8.5189e-05 | 8.5189e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.12 Other | | 0.02026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 23815.2382938132 LAMMPS calculation completed