LAMMPS (23 Jun 2022) 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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2164838903 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_410167849923_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.0849 -8119.0849 -8200 -8200 313.15 313.15 23912.216 23912.216 3614.3302 3614.3302 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11626 -939.11626 Loop time of 15.3204 on 1 procs for 1000 steps with 2000 atoms Performance: 5.640 ns/day, 4.256 hours/ns, 65.272 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 | 15.239 | 15.239 | 15.239 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 0.10 Output | 0.00017208 | 0.00017208 | 0.00017208 | 0.0 | 0.00 Modify | 0.060551 | 0.060551 | 0.060551 | 0.0 | 0.40 Other | | 0.005784 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11626 -939.11626 2000 -8034.3447 -8034.3447 -8118.9608 -8118.9608 327.47303 327.47303 24196.98 24196.98 -1582.3735 -1582.3735 Loop time of 17.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.861 hours/ns, 57.147 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 | 17.419 | 17.419 | 17.419 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.09 Output | 5.4172e-05 | 5.4172e-05 | 5.4172e-05 | 0.0 | 0.00 Modify | 0.059577 | 0.059577 | 0.059577 | 0.0 | 0.34 Other | | 0.005525 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8034.3447 -8034.3447 -8118.9608 -8118.9608 327.47303 327.47303 24196.98 24196.98 -1582.3735 -1582.3735 3000 -8036.7986 -8036.7986 -8119.7713 -8119.7713 321.11318 321.11318 24178.976 24178.976 -506.68977 -506.68977 Loop time of 17.6559 on 1 procs for 1000 steps with 2000 atoms Performance: 4.894 ns/day, 4.904 hours/ns, 56.638 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 | 17.575 | 17.575 | 17.575 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.09 Output | 5.318e-05 | 5.318e-05 | 5.318e-05 | 0.0 | 0.00 Modify | 0.059942 | 0.059942 | 0.059942 | 0.0 | 0.34 Other | | 0.005424 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8036.7986 -8036.7986 -8119.7713 -8119.7713 321.11318 321.11318 24178.976 24178.976 -506.68977 -506.68977 4000 -8033.2415 -8033.2415 -8119.0169 -8119.0169 331.95952 331.95952 24178.751 24178.751 -451.01172 -451.01172 Loop time of 17.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.342 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 | 17.669 | 17.669 | 17.669 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.08 Output | 3.3292e-05 | 3.3292e-05 | 3.3292e-05 | 0.0 | 0.00 Modify | 0.059539 | 0.059539 | 0.059539 | 0.0 | 0.34 Other | | 0.005373 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8033.2415 -8033.2415 -8119.0169 -8119.0169 331.95952 331.95952 24178.751 24178.751 -451.01172 -451.01172 5000 -8037.8415 -8037.8415 -8116.7136 -8116.7136 305.24302 305.24302 24165.256 24165.256 1124.7682 1124.7682 Loop time of 17.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.225 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 | 17.705 | 17.705 | 17.705 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.08 Output | 2.3104e-05 | 2.3104e-05 | 2.3104e-05 | 0.0 | 0.00 Modify | 0.059814 | 0.059814 | 0.059814 | 0.0 | 0.34 Other | | 0.005386 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.786245159494, Press = 62.1612164009776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8037.8415 -8037.8415 -8116.7136 -8116.7136 305.24302 305.24302 24165.256 24165.256 1124.7682 1124.7682 6000 -8034.5199 -8034.5199 -8117.4716 -8117.4716 321.03156 321.03156 24203.412 24203.412 -2259.4104 -2259.4104 Loop time of 17.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.241 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 | 17.698 | 17.698 | 17.698 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.08 Output | 4.2469e-05 | 4.2469e-05 | 4.2469e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.35 Other | | 0.005404 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.542315219399, Press = -2.22758966250275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8034.5199 -8034.5199 -8117.4716 -8117.4716 321.03156 321.03156 24203.412 24203.412 -2259.4104 -2259.4104 7000 -8036.1811 -8036.1811 -8114.7359 -8114.7359 304.0151 304.0151 24184.276 24184.276 -252.3367 -252.3367 Loop time of 17.8002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.945 hours/ns, 56.179 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 | 17.718 | 17.718 | 17.718 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.08 Output | 2.4526e-05 | 2.4526e-05 | 2.4526e-05 | 0.0 | 0.00 Modify | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.35 Other | | 0.005424 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.244195875539, Press = -11.3935298319302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8036.1811 -8036.1811 -8114.7359 -8114.7359 304.0151 304.0151 24184.276 24184.276 -252.3367 -252.3367 8000 -8036.5388 -8036.5388 -8117.0829 -8117.0829 311.71405 311.71405 24156.754 24156.754 1349.8969 1349.8969 Loop time of 17.822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.110 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 | 17.74 | 17.74 | 17.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.08 Output | 2.3594e-05 | 2.3594e-05 | 2.3594e-05 | 0.0 | 0.00 Modify | 0.062098 | 0.062098 | 0.062098 | 0.0 | 0.35 Other | | 0.005419 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.940474826141, Press = -11.1927515965896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8036.5388 -8036.5388 -8117.0829 -8117.0829 311.71405 311.71405 24156.754 24156.754 1349.8969 1349.8969 9000 -8034.8399 -8034.8399 -8115.7997 -8115.7997 313.32301 313.32301 24183.118 24183.118 -350.24802 -350.24802 Loop time of 17.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.851 ns/day, 4.948 hours/ns, 56.140 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 | 17.73 | 17.73 | 17.73 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.08 Output | 4.222e-05 | 4.222e-05 | 4.222e-05 | 0.0 | 0.00 Modify | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.35 Other | | 0.005446 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.753920902866, Press = 10.4974920662101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8034.8399 -8034.8399 -8115.7997 -8115.7997 313.32301 313.32301 24183.118 24183.118 -350.24802 -350.24802 10000 -8038.7257 -8038.7257 -8120.7642 -8120.7642 317.49734 317.49734 24205.292 24205.292 -3030.5471 -3030.5471 Loop time of 17.8178 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.949 hours/ns, 56.124 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 | 17.735 | 17.735 | 17.735 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.08 Output | 2.4576e-05 | 2.4576e-05 | 2.4576e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.35 Other | | 0.005408 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.667496996913, Press = -13.0149258519227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8038.7257 -8038.7257 -8120.7642 -8120.7642 317.49734 317.49734 24205.292 24205.292 -3030.5471 -3030.5471 11000 -8034.754 -8034.754 -8114.2764 -8114.2764 307.75978 307.75978 24147.34 24147.34 2870.2755 2870.2755 Loop time of 17.8239 on 1 procs for 1000 steps with 2000 atoms Performance: 4.847 ns/day, 4.951 hours/ns, 56.104 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 | 17.742 | 17.742 | 17.742 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.08 Output | 2.3314e-05 | 2.3314e-05 | 2.3314e-05 | 0.0 | 0.00 Modify | 0.061968 | 0.061968 | 0.061968 | 0.0 | 0.35 Other | | 0.005423 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.58868724949, Press = -8.96108477945214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8034.754 -8034.754 -8114.2764 -8114.2764 307.75978 307.75978 24147.34 24147.34 2870.2755 2870.2755 12000 -8034.9581 -8034.9581 -8116.5261 -8116.5261 315.67679 315.67679 24165.225 24165.225 1281.7336 1281.7336 Loop time of 17.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.017 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 | 17.769 | 17.769 | 17.769 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.08 Output | 3.8402e-05 | 3.8402e-05 | 3.8402e-05 | 0.0 | 0.00 Modify | 0.062228 | 0.062228 | 0.062228 | 0.0 | 0.35 Other | | 0.005436 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.746899804191, Press = 6.20571427563311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8034.9581 -8034.9581 -8116.5261 -8116.5261 315.67679 315.67679 24165.225 24165.225 1281.7336 1281.7336 13000 -8034.672 -8034.672 -8115.5111 -8115.5111 312.85578 312.85578 24195.59 24195.59 -1233.4493 -1233.4493 Loop time of 17.8486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.027 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 | 17.766 | 17.766 | 17.766 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.08 Output | 2.4416e-05 | 2.4416e-05 | 2.4416e-05 | 0.0 | 0.00 Modify | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.35 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.213529405752, Press = -2.94428531960834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8034.672 -8034.672 -8115.5111 -8115.5111 312.85578 312.85578 24195.59 24195.59 -1233.4493 -1233.4493 14000 -8035.2707 -8035.2707 -8116.1752 -8116.1752 313.10898 313.10898 24170.824 24170.824 786.166 786.166 Loop time of 17.852 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.016 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 | 17.77 | 17.77 | 17.77 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 0.08 Output | 5.5504e-05 | 5.5504e-05 | 5.5504e-05 | 0.0 | 0.00 Modify | 0.061996 | 0.061996 | 0.061996 | 0.0 | 0.35 Other | | 0.005402 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.299095990439, Press = -2.60638835691574 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8035.2707 -8035.2707 -8116.1752 -8116.1752 313.10898 313.10898 24170.824 24170.824 786.166 786.166 15000 -8034.9472 -8034.9472 -8113.548 -8113.548 304.19346 304.19346 24173.495 24173.495 886.02541 886.02541 Loop time of 17.8029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.945 hours/ns, 56.171 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 | 17.72 | 17.72 | 17.72 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.08 Output | 2.3835e-05 | 2.3835e-05 | 2.3835e-05 | 0.0 | 0.00 Modify | 0.062059 | 0.062059 | 0.062059 | 0.0 | 0.35 Other | | 0.005414 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.36730530074, Press = -0.810101432442489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8034.9472 -8034.9472 -8113.548 -8113.548 304.19346 304.19346 24173.495 24173.495 886.02541 886.02541 16000 -8034.4441 -8034.4441 -8116.2114 -8116.2114 316.44792 316.44792 24207.721 24207.721 -2294.9646 -2294.9646 Loop time of 17.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.844 ns/day, 4.955 hours/ns, 56.063 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 | 17.754 | 17.754 | 17.754 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 0.08 Output | 4.1909e-05 | 4.1909e-05 | 4.1909e-05 | 0.0 | 0.00 Modify | 0.062054 | 0.062054 | 0.062054 | 0.0 | 0.35 Other | | 0.005415 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.406893565207, Press = -2.325830257977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8034.4441 -8034.4441 -8116.2114 -8116.2114 316.44792 316.44792 24207.721 24207.721 -2294.9646 -2294.9646 17000 -8036.6688 -8036.6688 -8115.3562 -8115.3562 304.52837 304.52837 24167.306 24167.306 1041.46 1041.46 Loop time of 17.8507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.020 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 | 17.768 | 17.768 | 17.768 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 0.08 Output | 2.5007e-05 | 2.5007e-05 | 2.5007e-05 | 0.0 | 0.00 Modify | 0.062106 | 0.062106 | 0.062106 | 0.0 | 0.35 Other | | 0.005425 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.582012973699, Press = -7.34064268218725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8036.6688 -8036.6688 -8115.3562 -8115.3562 304.52837 304.52837 24167.306 24167.306 1041.46 1041.46 18000 -8031.9639 -8031.9639 -8116.9907 -8116.9907 329.06246 329.06246 24148.802 24148.802 2263.5413 2263.5413 Loop time of 17.9001 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.866 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 | 17.818 | 17.818 | 17.818 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.08 Output | 2.3644e-05 | 2.3644e-05 | 2.3644e-05 | 0.0 | 0.00 Modify | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.35 Other | | 0.005425 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799316824522, Press = 1.25100693042886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8031.9639 -8031.9639 -8116.9907 -8116.9907 329.06246 329.06246 24148.802 24148.802 2263.5413 2263.5413 19000 -8035.0201 -8035.0201 -8115.46 -8115.46 311.3109 311.3109 24205.433 24205.433 -1894.5955 -1894.5955 Loop time of 17.9205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.802 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 | 17.838 | 17.838 | 17.838 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.08 Output | 4.4103e-05 | 4.4103e-05 | 4.4103e-05 | 0.0 | 0.00 Modify | 0.06203 | 0.06203 | 0.06203 | 0.0 | 0.35 Other | | 0.005435 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037352578698, Press = 1.24188428435265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8035.0201 -8035.0201 -8115.46 -8115.46 311.3109 311.3109 24205.433 24205.433 -1894.5955 -1894.5955 20000 -8034.4777 -8034.4777 -8116.5029 -8116.5029 317.44591 317.44591 24186.128 24186.128 -710.47013 -710.47013 Loop time of 17.8193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.950 hours/ns, 56.119 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 | 17.737 | 17.737 | 17.737 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.08 Output | 2.4887e-05 | 2.4887e-05 | 2.4887e-05 | 0.0 | 0.00 Modify | 0.061944 | 0.061944 | 0.061944 | 0.0 | 0.35 Other | | 0.005413 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011188451874, Press = -3.5955976725644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8034.4777 -8034.4777 -8116.5029 -8116.5029 317.44591 317.44591 24186.128 24186.128 -710.47013 -710.47013 21000 -8038.4605 -8038.4605 -8118.4581 -8118.4581 309.59886 309.59886 24162.686 24162.686 622.78347 622.78347 Loop time of 17.8252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.847 ns/day, 4.951 hours/ns, 56.100 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 | 17.743 | 17.743 | 17.743 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.08 Output | 2.3334e-05 | 2.3334e-05 | 2.3334e-05 | 0.0 | 0.00 Modify | 0.062023 | 0.062023 | 0.062023 | 0.0 | 0.35 Other | | 0.005396 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938986463927, Press = -1.76844082520523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8038.4605 -8038.4605 -8118.4581 -8118.4581 309.59886 309.59886 24162.686 24162.686 622.78347 622.78347 22000 -8035.2016 -8035.2016 -8117.7446 -8117.7446 319.44987 319.44987 24188.02 24188.02 -1020.8983 -1020.8983 Loop time of 17.933 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.85 | 17.85 | 17.85 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.08 Output | 3.5777e-05 | 3.5777e-05 | 3.5777e-05 | 0.0 | 0.00 Modify | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.35 Other | | 0.005416 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8677663469, Press = -0.905613757465052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8035.2016 -8035.2016 -8117.7446 -8117.7446 319.44987 319.44987 24188.02 24188.02 -1020.8983 -1020.8983 23000 -8036.3597 -8036.3597 -8117.4726 -8117.4726 313.91509 313.91509 24179.043 24179.043 -338.33938 -338.33938 Loop time of 17.8639 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.979 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 | 17.782 | 17.782 | 17.782 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.08 Output | 2.3704e-05 | 2.3704e-05 | 2.3704e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.35 Other | | 0.005419 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696561520406, Press = -3.06846415195682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8036.3597 -8036.3597 -8117.4726 -8117.4726 313.91509 313.91509 24179.043 24179.043 -338.33938 -338.33938 24000 -8035.1077 -8035.1077 -8115.7684 -8115.7684 312.16521 312.16521 24127.694 24127.694 4093.1624 4093.1624 Loop time of 17.893 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.888 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 | 17.811 | 17.811 | 17.811 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.08 Output | 2.4336e-05 | 2.4336e-05 | 2.4336e-05 | 0.0 | 0.00 Modify | 0.061938 | 0.061938 | 0.061938 | 0.0 | 0.35 Other | | 0.005445 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6715709685, Press = 0.277911494717539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8035.1077 -8035.1077 -8115.7684 -8115.7684 312.16521 312.16521 24127.694 24127.694 4093.1624 4093.1624 25000 -8035.8426 -8035.8426 -8114.9262 -8114.9262 306.06192 306.06192 24197.678 24197.678 -1277.9682 -1277.9682 Loop time of 17.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.08 Output | 2.3605e-05 | 2.3605e-05 | 2.3605e-05 | 0.0 | 0.00 Modify | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.35 Other | | 0.005422 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.673950832041, Press = 2.35046549645425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8035.8426 -8035.8426 -8114.9262 -8114.9262 306.06192 306.06192 24197.678 24197.678 -1277.9682 -1277.9682 26000 -8035.2334 -8035.2334 -8115.141 -8115.141 309.25045 309.25045 24191.358 24191.358 -1048.945 -1048.945 Loop time of 17.9432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.731 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.08 Output | 4.295e-05 | 4.295e-05 | 4.295e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.35 Other | | 0.005421 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.763310634701, Press = -3.18434918341909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8035.2334 -8035.2334 -8115.141 -8115.141 309.25045 309.25045 24191.358 24191.358 -1048.945 -1048.945 27000 -8035.2747 -8035.2747 -8115.8153 -8115.8153 311.7005 311.7005 24166.248 24166.248 928.73725 928.73725 Loop time of 17.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.760 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 | 17.852 | 17.852 | 17.852 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.08 Output | 2.5628e-05 | 2.5628e-05 | 2.5628e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.35 Other | | 0.005403 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.753990653822, Press = -0.993025845965552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8035.2747 -8035.2747 -8115.8153 -8115.8153 311.7005 311.7005 24166.248 24166.248 928.73725 928.73725 28000 -8036.2822 -8036.2822 -8118.9177 -8118.9177 319.80808 319.80808 24185.307 24185.307 -1012.4855 -1012.4855 Loop time of 17.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.871 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 | 17.816 | 17.816 | 17.816 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 0.08 Output | 2.3835e-05 | 2.3835e-05 | 2.3835e-05 | 0.0 | 0.00 Modify | 0.061979 | 0.061979 | 0.061979 | 0.0 | 0.35 Other | | 0.005407 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788667664341, Press = -0.854419000447111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8036.2822 -8036.2822 -8118.9177 -8118.9177 319.80808 319.80808 24185.307 24185.307 -1012.4855 -1012.4855 29000 -8033.2741 -8033.2741 -8116.8854 -8116.8854 323.58416 323.58416 24182.593 24182.593 -299.78711 -299.78711 Loop time of 17.8375 on 1 procs for 1000 steps with 2000 atoms Performance: 4.844 ns/day, 4.955 hours/ns, 56.062 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 | 17.755 | 17.755 | 17.755 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.08 Output | 4.1658e-05 | 4.1658e-05 | 4.1658e-05 | 0.0 | 0.00 Modify | 0.061968 | 0.061968 | 0.061968 | 0.0 | 0.35 Other | | 0.00544 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.686601340717, Press = -1.84502638558546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8033.2741 -8033.2741 -8116.8854 -8116.8854 323.58416 323.58416 24182.593 24182.593 -299.78711 -299.78711 30000 -8036.4896 -8036.4896 -8117.0056 -8117.0056 311.60502 311.60502 24145.828 24145.828 2300.7612 2300.7612 Loop time of 17.9709 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.645 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 | 17.888 | 17.888 | 17.888 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 0.08 Output | 2.5147e-05 | 2.5147e-05 | 2.5147e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.34 Other | | 0.005455 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730714465304, Press = 0.399458286303926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8036.4896 -8036.4896 -8117.0056 -8117.0056 311.60502 311.60502 24145.828 24145.828 2300.7612 2300.7612 31000 -8034.6665 -8034.6665 -8115.4289 -8115.4289 312.55878 312.55878 24212.605 24212.605 -2606.6844 -2606.6844 Loop time of 17.9216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.799 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 | 17.839 | 17.839 | 17.839 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 0.08 Output | 2.3664e-05 | 2.3664e-05 | 2.3664e-05 | 0.0 | 0.00 Modify | 0.06218 | 0.06218 | 0.06218 | 0.0 | 0.35 Other | | 0.005426 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864659583157, Press = 0.800592490187588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8034.6665 -8034.6665 -8115.4289 -8115.4289 312.55878 312.55878 24212.605 24212.605 -2606.6844 -2606.6844 32000 -8033.229 -8033.229 -8115.3937 -8115.3937 317.98586 317.98586 24188.098 24188.098 -553.67755 -553.67755 Loop time of 17.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.757 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 | 17.853 | 17.853 | 17.853 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.08 Output | 2.9866e-05 | 2.9866e-05 | 2.9866e-05 | 0.0 | 0.00 Modify | 0.061878 | 0.061878 | 0.061878 | 0.0 | 0.35 Other | | 0.005428 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922480045166, Press = -3.58956560787965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8033.229 -8033.229 -8115.3937 -8115.3937 317.98586 317.98586 24188.098 24188.098 -553.67755 -553.67755 33000 -8037.4861 -8037.4861 -8117.9348 -8117.9348 311.34485 311.34485 24158.53 24158.53 1171.8334 1171.8334 Loop time of 17.9222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.839 | 17.839 | 17.839 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.08 Output | 2.4546e-05 | 2.4546e-05 | 2.4546e-05 | 0.0 | 0.00 Modify | 0.062315 | 0.062315 | 0.062315 | 0.0 | 0.35 Other | | 0.005477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.990255976212, Press = -0.865660810689791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8037.4861 -8037.4861 -8117.9348 -8117.9348 311.34485 311.34485 24158.53 24158.53 1171.8334 1171.8334 34000 -8038.1708 -8038.1708 -8120.1663 -8120.1663 317.33114 317.33114 24183.549 24183.549 -1138.2844 -1138.2844 Loop time of 17.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.966 hours/ns, 55.931 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 | 17.797 | 17.797 | 17.797 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.08 Output | 2.4085e-05 | 2.4085e-05 | 2.4085e-05 | 0.0 | 0.00 Modify | 0.061902 | 0.061902 | 0.061902 | 0.0 | 0.35 Other | | 0.005491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969178431694, Press = -0.425225372535751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8038.1708 -8038.1708 -8120.1663 -8120.1663 317.33114 317.33114 24183.549 24183.549 -1138.2844 -1138.2844 35000 -8034.7771 -8034.7771 -8115.7635 -8115.7635 313.42556 313.42556 24176.719 24176.719 267.27218 267.27218 Loop time of 17.8857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.911 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 | 17.803 | 17.803 | 17.803 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.08 Output | 2.3955e-05 | 2.3955e-05 | 2.3955e-05 | 0.0 | 0.00 Modify | 0.061968 | 0.061968 | 0.061968 | 0.0 | 0.35 Other | | 0.005426 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871518323362, Press = -1.26289211881155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8034.7771 -8034.7771 -8115.7635 -8115.7635 313.42556 313.42556 24176.719 24176.719 267.27218 267.27218 36000 -8038.9487 -8038.9487 -8117.7948 -8117.7948 305.14263 305.14263 24161.034 24161.034 995.77946 995.77946 Loop time of 17.9365 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.752 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.061929 | 0.061929 | 0.061929 | 0.0 | 0.35 Other | | 0.005427 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826097773692, Press = -0.958007190612274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8038.9487 -8038.9487 -8117.7948 -8117.7948 305.14263 305.14263 24161.034 24161.034 995.77946 995.77946 37000 -8036.1461 -8036.1461 -8116.0767 -8116.0767 309.33992 309.33992 24181.813 24181.813 -324.13519 -324.13519 Loop time of 17.9135 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.824 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 | 17.831 | 17.831 | 17.831 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 0.08 Output | 2.4837e-05 | 2.4837e-05 | 2.4837e-05 | 0.0 | 0.00 Modify | 0.061965 | 0.061965 | 0.061965 | 0.0 | 0.35 Other | | 0.00542 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868015189094, Press = -0.659253149522194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8036.1461 -8036.1461 -8116.0767 -8116.0767 309.33992 309.33992 24181.813 24181.813 -324.13519 -324.13519 38000 -8036.5123 -8036.5123 -8118.136 -8118.136 315.89212 315.89212 24182.324 24182.324 -592.11149 -592.11149 Loop time of 17.9148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.820 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 | 17.832 | 17.832 | 17.832 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 0.08 Output | 2.3714e-05 | 2.3714e-05 | 2.3714e-05 | 0.0 | 0.00 Modify | 0.06197 | 0.06197 | 0.06197 | 0.0 | 0.35 Other | | 0.00541 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901976611589, Press = -1.63469218422224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8036.5123 -8036.5123 -8118.136 -8118.136 315.89212 315.89212 24182.324 24182.324 -592.11149 -592.11149 39000 -8035.3529 -8035.3529 -8116.9683 -8116.9683 315.85977 315.85977 24172.107 24172.107 498.37928 498.37928 Loop time of 17.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.974 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 | 17.783 | 17.783 | 17.783 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.08 Output | 3.9725e-05 | 3.9725e-05 | 3.9725e-05 | 0.0 | 0.00 Modify | 0.061915 | 0.061915 | 0.061915 | 0.0 | 0.35 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921677538717, Press = -1.07685117052592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8035.3529 -8035.3529 -8116.9683 -8116.9683 315.85977 315.85977 24172.107 24172.107 498.37928 498.37928 40000 -8037.3101 -8037.3101 -8117.3299 -8117.3299 309.68474 309.68474 24183.993 24183.993 -697.61948 -697.61948 Loop time of 17.9298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.773 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 | 17.847 | 17.847 | 17.847 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015217 | 0.015217 | 0.015217 | 0.0 | 0.08 Output | 2.4486e-05 | 2.4486e-05 | 2.4486e-05 | 0.0 | 0.00 Modify | 0.061902 | 0.061902 | 0.061902 | 0.0 | 0.35 Other | | 0.005417 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87156016791, Press = 0.741024675274104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8037.3101 -8037.3101 -8117.3299 -8117.3299 309.68474 309.68474 24183.993 24183.993 -697.61948 -697.61948 41000 -8035.9875 -8035.9875 -8116.5839 -8116.5839 311.91626 311.91626 24208.402 24208.402 -2327.7457 -2327.7457 Loop time of 17.8981 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.872 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 | 17.816 | 17.816 | 17.816 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 0.08 Output | 2.3083e-05 | 2.3083e-05 | 2.3083e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.35 Other | | 0.005416 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921269384731, Press = -2.40171727489881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8035.9875 -8035.9875 -8116.5839 -8116.5839 311.91626 311.91626 24208.402 24208.402 -2327.7457 -2327.7457 42000 -8032.0489 -8032.0489 -8115.0209 -8115.0209 321.11012 321.11012 24150.556 24150.556 2590.7874 2590.7874 Loop time of 17.8809 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.926 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 | 17.799 | 17.799 | 17.799 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.08 Output | 2.3925e-05 | 2.3925e-05 | 2.3925e-05 | 0.0 | 0.00 Modify | 0.061992 | 0.061992 | 0.061992 | 0.0 | 0.35 Other | | 0.005431 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975767555823, Press = -1.38601026876611 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.0489 -8032.0489 -8115.0209 -8115.0209 321.11012 321.11012 24150.556 24150.556 2590.7874 2590.7874 43000 -8036.2079 -8036.2079 -8115.9396 -8115.9396 308.57016 308.57016 24178.027 24178.027 62.435167 62.435167 Loop time of 17.8738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.948 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 | 17.791 | 17.791 | 17.791 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 0.08 Output | 4.2519e-05 | 4.2519e-05 | 4.2519e-05 | 0.0 | 0.00 Modify | 0.06206 | 0.06206 | 0.06206 | 0.0 | 0.35 Other | | 0.005423 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055577214817, Press = 0.626471406519654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8036.2079 -8036.2079 -8115.9396 -8115.9396 308.57016 308.57016 24178.027 24178.027 62.435167 62.435167 44000 -8031.6027 -8031.6027 -8112.9371 -8112.9371 314.77245 314.77245 24204.648 24204.648 -1111.866 -1111.866 Loop time of 17.8497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.958 hours/ns, 56.023 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 | 17.767 | 17.767 | 17.767 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.08 Output | 2.4266e-05 | 2.4266e-05 | 2.4266e-05 | 0.0 | 0.00 Modify | 0.062084 | 0.062084 | 0.062084 | 0.0 | 0.35 Other | | 0.005424 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096180929056, Press = -1.57263234763994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8031.6027 -8031.6027 -8112.9371 -8112.9371 314.77245 314.77245 24204.648 24204.648 -1111.866 -1111.866 45000 -8035.9481 -8035.9481 -8117.4027 -8117.4027 315.23748 315.23748 24171.996 24171.996 392.69904 392.69904 Loop time of 17.885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.913 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 | 17.803 | 17.803 | 17.803 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.08 Output | 2.3204e-05 | 2.3204e-05 | 2.3204e-05 | 0.0 | 0.00 Modify | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.35 Other | | 0.005433 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096996766289, Press = -1.58270879169719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8035.9481 -8035.9481 -8117.4027 -8117.4027 315.23748 315.23748 24171.996 24171.996 392.69904 392.69904 46000 -8036.0425 -8036.0425 -8116.6018 -8116.6018 311.77267 311.77267 24173.97 24173.97 411.09956 411.09956 Loop time of 17.8922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.890 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 | 17.81 | 17.81 | 17.81 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.08 Output | 4.289e-05 | 4.289e-05 | 4.289e-05 | 0.0 | 0.00 Modify | 0.062031 | 0.062031 | 0.062031 | 0.0 | 0.35 Other | | 0.005425 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069261816502, Press = -0.413475870256359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8036.0425 -8036.0425 -8116.6018 -8116.6018 311.77267 311.77267 24173.97 24173.97 411.09956 411.09956 47000 -8033.9109 -8033.9109 -8117.3953 -8117.3953 323.09322 323.09322 24192.285 24192.285 -1181.1882 -1181.1882 Loop time of 17.8694 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.962 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 | 17.787 | 17.787 | 17.787 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.08 Output | 2.4967e-05 | 2.4967e-05 | 2.4967e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.35 Other | | 0.005425 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.998604514895, Press = -0.48241177884544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8033.9109 -8033.9109 -8117.3953 -8117.3953 323.09322 323.09322 24192.285 24192.285 -1181.1882 -1181.1882 48000 -8036.3283 -8036.3283 -8117.3268 -8117.3268 313.47239 313.47239 24173.557 24173.557 198.20555 198.20555 Loop time of 17.9331 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.851 | 17.851 | 17.851 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.08 Output | 2.688e-05 | 2.688e-05 | 2.688e-05 | 0.0 | 0.00 Modify | 0.061887 | 0.061887 | 0.061887 | 0.0 | 0.35 Other | | 0.005441 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016506945869, Press = -1.49176839213323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8036.3283 -8036.3283 -8117.3268 -8117.3268 313.47239 313.47239 24173.557 24173.557 198.20555 198.20555 49000 -8031.6702 -8031.6702 -8113.7494 -8113.7494 317.65511 317.65511 24181.864 24181.864 285.2205 285.2205 Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.08 Output | 3.6298e-05 | 3.6298e-05 | 3.6298e-05 | 0.0 | 0.00 Modify | 0.061913 | 0.061913 | 0.061913 | 0.0 | 0.35 Other | | 0.005422 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033881753683, Press = -0.665858718833876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8031.6702 -8031.6702 -8113.7494 -8113.7494 317.65511 317.65511 24181.864 24181.864 285.2205 285.2205 50000 -8036.0051 -8036.0051 -8115.6433 -8115.6433 308.20816 308.20816 24175.271 24175.271 589.82662 589.82662 Loop time of 17.9289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 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 | 17.846 | 17.846 | 17.846 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.08 Output | 2.4195e-05 | 2.4195e-05 | 2.4195e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.35 Other | | 0.00541 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082993894429, Press = -0.881574037363653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8036.0051 -8036.0051 -8115.6433 -8115.6433 308.20816 308.20816 24175.271 24175.271 589.82662 589.82662 51000 -8031.8124 -8031.8124 -8114.5559 -8114.5559 320.22611 320.22611 24192.478 24192.478 -599.72302 -599.72302 Loop time of 17.9512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.706 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 | 17.869 | 17.869 | 17.869 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.08 Output | 2.3013e-05 | 2.3013e-05 | 2.3013e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.35 Other | | 0.005404 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14593779598, Press = -1.04988001232095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8031.8124 -8031.8124 -8114.5559 -8114.5559 320.22611 320.22611 24192.478 24192.478 -599.72302 -599.72302 52000 -8033.8913 -8033.8913 -8114.7076 -8114.7076 312.76762 312.76762 24188.272 24188.272 -488.97592 -488.97592 Loop time of 17.896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.878 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 | 17.813 | 17.813 | 17.813 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.08 Output | 4.9864e-05 | 4.9864e-05 | 4.9864e-05 | 0.0 | 0.00 Modify | 0.062287 | 0.062287 | 0.062287 | 0.0 | 0.35 Other | | 0.005404 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158094931457, Press = -1.64623815121976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8033.8913 -8033.8913 -8114.7076 -8114.7076 312.76762 312.76762 24188.272 24188.272 -488.97592 -488.97592 53000 -8033.3118 -8033.3118 -8114.5408 -8114.5408 314.36448 314.36448 24157.954 24157.954 2113.3207 2113.3207 Loop time of 17.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 56.056 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 | 17.757 | 17.757 | 17.757 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.08 Output | 3.8502e-05 | 3.8502e-05 | 3.8502e-05 | 0.0 | 0.00 Modify | 0.062011 | 0.062011 | 0.062011 | 0.0 | 0.35 Other | | 0.00544 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127896 ave 127896 max 127896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127896 Ave neighs/atom = 63.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191630068503, Press = -1.42083309787625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8033.3118 -8033.3118 -8114.5408 -8114.5408 314.36448 314.36448 24157.954 24157.954 2113.3207 2113.3207 54000 -8035.4321 -8035.4321 -8116.2168 -8116.2168 312.64519 312.64519 24181.11 24181.11 -150.37539 -150.37539 Loop time of 17.8959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.08 Output | 2.4085e-05 | 2.4085e-05 | 2.4085e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.35 Other | | 0.005409 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191369915073, Press = 0.385961321699254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8035.4321 -8035.4321 -8116.2168 -8116.2168 312.64519 312.64519 24181.11 24181.11 -150.37539 -150.37539 55000 -8034.0351 -8034.0351 -8115.8821 -8115.8821 316.75632 316.75632 24228.731 24228.731 -3747.4428 -3747.4428 Loop time of 17.9672 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.657 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 | 17.885 | 17.885 | 17.885 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.08 Output | 2.3965e-05 | 2.3965e-05 | 2.3965e-05 | 0.0 | 0.00 Modify | 0.062112 | 0.062112 | 0.062112 | 0.0 | 0.35 Other | | 0.005436 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188441303385, Press = -2.22400824062741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8034.0351 -8034.0351 -8115.8821 -8115.8821 316.75632 316.75632 24228.731 24228.731 -3747.4428 -3747.4428 56000 -8039.8738 -8039.8738 -8120.0667 -8120.0667 310.35482 310.35482 24145.942 24145.942 1904.9011 1904.9011 Loop time of 17.9501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.710 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 | 17.867 | 17.867 | 17.867 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 0.08 Output | 3.6919e-05 | 3.6919e-05 | 3.6919e-05 | 0.0 | 0.00 Modify | 0.062448 | 0.062448 | 0.062448 | 0.0 | 0.35 Other | | 0.005438 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152102419966, Press = -1.24751239393125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8039.8738 -8039.8738 -8120.0667 -8120.0667 310.35482 310.35482 24145.942 24145.942 1904.9011 1904.9011 57000 -8033.9168 -8033.9168 -8113.5926 -8113.5926 308.35335 308.35335 24172.292 24172.292 1241.0451 1241.0451 Loop time of 17.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.934 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 | 17.796 | 17.796 | 17.796 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 0.08 Output | 2.4666e-05 | 2.4666e-05 | 2.4666e-05 | 0.0 | 0.00 Modify | 0.06219 | 0.06219 | 0.06219 | 0.0 | 0.35 Other | | 0.00544 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115772484941, Press = -0.477830468277715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8033.9168 -8033.9168 -8113.5926 -8113.5926 308.35335 308.35335 24172.292 24172.292 1241.0451 1241.0451 58000 -8037.7017 -8037.7017 -8117.1682 -8117.1682 307.54325 307.54325 24199.297 24199.297 -1786.9565 -1786.9565 Loop time of 17.9004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.865 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 | 17.818 | 17.818 | 17.818 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.08 Output | 2.4115e-05 | 2.4115e-05 | 2.4115e-05 | 0.0 | 0.00 Modify | 0.061947 | 0.061947 | 0.061947 | 0.0 | 0.35 Other | | 0.005389 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078809725077, Press = -0.875659656700583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8037.7017 -8037.7017 -8117.1682 -8117.1682 307.54325 307.54325 24199.297 24199.297 -1786.9565 -1786.9565 59000 -8033.047 -8033.047 -8116.4435 -8116.4435 322.75316 322.75316 24172.393 24172.393 537.472 537.472 Loop time of 17.874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.947 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 | 17.792 | 17.792 | 17.792 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.08 Output | 3.6678e-05 | 3.6678e-05 | 3.6678e-05 | 0.0 | 0.00 Modify | 0.061988 | 0.061988 | 0.061988 | 0.0 | 0.35 Other | | 0.005431 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.074921449926, Press = -1.73519569027639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8033.047 -8033.047 -8116.4435 -8116.4435 322.75316 322.75316 24172.393 24172.393 537.472 537.472 60000 -8034.2373 -8034.2373 -8116.2221 -8116.2221 317.28958 317.28958 24148.562 24148.562 2382.997 2382.997 Loop time of 17.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.914 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 | 17.802 | 17.802 | 17.802 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 0.08 Output | 2.3655e-05 | 2.3655e-05 | 2.3655e-05 | 0.0 | 0.00 Modify | 0.062103 | 0.062103 | 0.062103 | 0.0 | 0.35 Other | | 0.005439 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089308413762, Press = 0.260525377443141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8034.2373 -8034.2373 -8116.2221 -8116.2221 317.28958 317.28958 24148.562 24148.562 2382.997 2382.997 61000 -8035.6089 -8035.6089 -8116.0261 -8116.0261 311.22271 311.22271 24224.963 24224.963 -3735.6538 -3735.6538 Loop time of 17.9321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.766 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.08 Output | 2.3474e-05 | 2.3474e-05 | 2.3474e-05 | 0.0 | 0.00 Modify | 0.062289 | 0.062289 | 0.062289 | 0.0 | 0.35 Other | | 0.005413 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.068311894593, Press = -0.3843806421867 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8035.6089 -8035.6089 -8116.0261 -8116.0261 311.22271 311.22271 24224.963 24224.963 -3735.6538 -3735.6538 62000 -8038.3978 -8038.3978 -8116.9584 -8116.9584 304.03768 304.03768 24182.537 24182.537 -464.90903 -464.90903 Loop time of 17.975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.633 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 | 17.893 | 17.893 | 17.893 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.08 Output | 2.3755e-05 | 2.3755e-05 | 2.3755e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.34 Other | | 0.005412 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060393556362, Press = -2.12753237533409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8038.3978 -8038.3978 -8116.9584 -8116.9584 304.03768 304.03768 24182.537 24182.537 -464.90903 -464.90903 63000 -8035.5073 -8035.5073 -8116.4863 -8116.4863 313.39697 313.39697 24140.135 24140.135 2886.9831 2886.9831 Loop time of 17.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.941 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 | 17.793 | 17.793 | 17.793 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.08 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.062002 | 0.062002 | 0.062002 | 0.0 | 0.35 Other | | 0.005432 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011156502467, Press = -0.29927205843715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8035.5073 -8035.5073 -8116.4863 -8116.4863 313.39697 313.39697 24140.135 24140.135 2886.9831 2886.9831 64000 -8037.6585 -8037.6585 -8118.336 -8118.336 312.22993 312.22993 24197.847 24197.847 -1929.4933 -1929.4933 Loop time of 17.865 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.962 hours/ns, 55.976 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 | 17.783 | 17.783 | 17.783 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.08 Output | 2.5368e-05 | 2.5368e-05 | 2.5368e-05 | 0.0 | 0.00 Modify | 0.061835 | 0.061835 | 0.061835 | 0.0 | 0.35 Other | | 0.005411 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00422528171, Press = -0.316360075157833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8037.6585 -8037.6585 -8118.336 -8118.336 312.22993 312.22993 24197.847 24197.847 -1929.4933 -1929.4933 65000 -8035.4711 -8035.4711 -8115.5023 -8115.5023 309.72898 309.72898 24188.849 24188.849 -807.0707 -807.0707 Loop time of 17.911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.832 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 | 17.829 | 17.829 | 17.829 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.08 Output | 2.3193e-05 | 2.3193e-05 | 2.3193e-05 | 0.0 | 0.00 Modify | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.35 Other | | 0.005426 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99606484734, Press = -1.65060589199774 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8020.4332 -8020.4332 -8109.0681 -8109.0681 343.02654 343.02654 24204.501 24204.501 -91.718881 -91.718881 66000 -8024.8615 -8024.8615 -8110.747 -8110.747 332.38577 332.38577 24183.027 24183.027 1080.7702 1080.7702 Loop time of 17.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.909 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 | 17.804 | 17.804 | 17.804 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.08 Output | 5.1186e-05 | 5.1186e-05 | 5.1186e-05 | 0.0 | 0.00 Modify | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.35 Other | | 0.005489 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127888 ave 127888 max 127888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127888 Ave neighs/atom = 63.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.648257608689, Press = -0.310665746521183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8024.8615 -8024.8615 -8110.747 -8110.747 332.38577 332.38577 24183.027 24183.027 1080.7702 1080.7702 67000 -8023.5659 -8023.5659 -8112.0512 -8112.0512 342.44701 342.44701 24175.612 24175.612 1523.3096 1523.3096 Loop time of 17.9263 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.784 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 | 17.844 | 17.844 | 17.844 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 0.08 Output | 2.6539e-05 | 2.6539e-05 | 2.6539e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.35 Other | | 0.005465 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127904 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658247908553, Press = -0.0572392124972313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8023.5659 -8023.5659 -8112.0512 -8112.0512 342.44701 342.44701 24175.612 24175.612 1523.3096 1523.3096 68000 -8023.6688 -8023.6688 -8110.4243 -8110.4243 335.75262 335.75262 24172.583 24172.583 2142.78 2142.78 Loop time of 17.8191 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.950 hours/ns, 56.120 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 | 17.737 | 17.737 | 17.737 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.08 Output | 2.6269e-05 | 2.6269e-05 | 2.6269e-05 | 0.0 | 0.00 Modify | 0.061963 | 0.061963 | 0.061963 | 0.0 | 0.35 Other | | 0.005466 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.653139825777, Press = 0.52188545985146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8023.6688 -8023.6688 -8110.4243 -8110.4243 335.75262 335.75262 24172.583 24172.583 2142.78 2142.78 69000 -8026.3076 -8026.3076 -8112.7876 -8112.7876 334.68651 334.68651 24168.365 24168.365 1866.8469 1866.8469 Loop time of 17.917 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.813 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 | 17.835 | 17.835 | 17.835 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.08 Output | 3.8002e-05 | 3.8002e-05 | 3.8002e-05 | 0.0 | 0.00 Modify | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.35 Other | | 0.00547 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.698225207454, Press = 1.8963335235081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8026.3076 -8026.3076 -8112.7876 -8112.7876 334.68651 334.68651 24168.365 24168.365 1866.8469 1866.8469 70000 -8023.4336 -8023.4336 -8110.3626 -8110.3626 336.42445 336.42445 24218.298 24218.298 -1457.5903 -1457.5903 Loop time of 17.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.974 hours/ns, 55.852 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 | 17.822 | 17.822 | 17.822 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.08 Output | 2.6109e-05 | 2.6109e-05 | 2.6109e-05 | 0.0 | 0.00 Modify | 0.06186 | 0.06186 | 0.06186 | 0.0 | 0.35 Other | | 0.005449 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695631731187, Press = 1.63690235266644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8023.4336 -8023.4336 -8110.3626 -8110.3626 336.42445 336.42445 24218.298 24218.298 -1457.5903 -1457.5903 71000 -8026.2534 -8026.2534 -8112.101 -8112.101 332.2391 332.2391 24208.35 24208.35 -1055.5049 -1055.5049 Loop time of 17.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.838 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 | 17.826 | 17.826 | 17.826 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 0.08 Output | 2.5127e-05 | 2.5127e-05 | 2.5127e-05 | 0.0 | 0.00 Modify | 0.062 | 0.062 | 0.062 | 0.0 | 0.35 Other | | 0.005482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640099859135, Press = 0.268565977131807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8026.2534 -8026.2534 -8112.101 -8112.101 332.2391 332.2391 24208.35 24208.35 -1055.5049 -1055.5049 72000 -8024.8293 -8024.8293 -8108.6267 -8108.6267 324.30467 324.30467 24201.809 24201.809 9.9640387 9.9640387 Loop time of 17.873 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.950 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 | 17.791 | 17.791 | 17.791 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.08 Output | 2.5308e-05 | 2.5308e-05 | 2.5308e-05 | 0.0 | 0.00 Modify | 0.061991 | 0.061991 | 0.061991 | 0.0 | 0.35 Other | | 0.005492 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625713520601, Press = -0.201913107393538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8024.8293 -8024.8293 -8108.6267 -8108.6267 324.30467 324.30467 24201.809 24201.809 9.9640387 9.9640387 73000 -8028.3479 -8028.3479 -8111.503 -8111.503 321.81885 321.81885 24200.713 24200.713 -510.58889 -510.58889 Loop time of 17.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.859 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 | 17.82 | 17.82 | 17.82 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.08 Output | 5.1276e-05 | 5.1276e-05 | 5.1276e-05 | 0.0 | 0.00 Modify | 0.061982 | 0.061982 | 0.061982 | 0.0 | 0.35 Other | | 0.005473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127902 ave 127902 max 127902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127902 Ave neighs/atom = 63.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572857749041, Press = -0.431553998034216 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8028.3479 -8028.3479 -8111.503 -8111.503 321.81885 321.81885 24200.713 24200.713 -510.58889 -510.58889 74000 -8022.5169 -8022.5169 -8109.0971 -8109.0971 335.0745 335.0745 24207.418 24207.418 -447.36918 -447.36918 Loop time of 17.8468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.957 hours/ns, 56.032 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 | 17.765 | 17.765 | 17.765 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.08 Output | 2.6741e-05 | 2.6741e-05 | 2.6741e-05 | 0.0 | 0.00 Modify | 0.061885 | 0.061885 | 0.061885 | 0.0 | 0.35 Other | | 0.005466 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554915554141, Press = -1.02281024668221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8022.5169 -8022.5169 -8109.0971 -8109.0971 335.0745 335.0745 24207.418 24207.418 -447.36918 -447.36918 75000 -8025.1486 -8025.1486 -8110.7938 -8110.7938 331.45587 331.45587 24173.136 24173.136 1825.3346 1825.3346 Loop time of 17.933 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.851 | 17.851 | 17.851 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.08 Output | 2.5538e-05 | 2.5538e-05 | 2.5538e-05 | 0.0 | 0.00 Modify | 0.061909 | 0.061909 | 0.061909 | 0.0 | 0.35 Other | | 0.005453 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551677863134, Press = -0.971580394392958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8025.1486 -8025.1486 -8110.7938 -8110.7938 331.45587 331.45587 24173.136 24173.136 1825.3346 1825.3346 76000 -8020.3837 -8020.3837 -8108.6549 -8108.6549 341.61893 341.61893 24161.516 24161.516 3366.4636 3366.4636 Loop time of 17.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.996 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 | 17.776 | 17.776 | 17.776 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.08 Output | 4.249e-05 | 4.249e-05 | 4.249e-05 | 0.0 | 0.00 Modify | 0.061951 | 0.061951 | 0.061951 | 0.0 | 0.35 Other | | 0.005476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559581854178, Press = 0.139821149328803 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8020.3837 -8020.3837 -8108.6549 -8108.6549 341.61893 341.61893 24161.516 24161.516 3366.4636 3366.4636 77000 -8025.1501 -8025.1501 -8111.2442 -8111.2442 333.19295 333.19295 24177.5 24177.5 1515.0153 1515.0153 Loop time of 17.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.894 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 | 17.809 | 17.809 | 17.809 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.08 Output | 2.7011e-05 | 2.7011e-05 | 2.7011e-05 | 0.0 | 0.00 Modify | 0.061946 | 0.061946 | 0.061946 | 0.0 | 0.35 Other | | 0.005474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597599282301, Press = 0.745348223768908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8025.1501 -8025.1501 -8111.2442 -8111.2442 333.19295 333.19295 24177.5 24177.5 1515.0153 1515.0153 78000 -8022.6132 -8022.6132 -8109.313 -8109.313 335.5374 335.5374 24200.662 24200.662 295.68281 295.68281 Loop time of 17.8599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.991 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 | 17.777 | 17.777 | 17.777 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.08 Output | 2.5278e-05 | 2.5278e-05 | 2.5278e-05 | 0.0 | 0.00 Modify | 0.061965 | 0.061965 | 0.061965 | 0.0 | 0.35 Other | | 0.005465 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.594955078972, Press = 0.280944471039915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8022.6132 -8022.6132 -8109.313 -8109.313 335.5374 335.5374 24200.662 24200.662 295.68281 295.68281 79000 -8031.7864 -8031.7864 -8113.5542 -8113.5542 316.44989 316.44989 24189.733 24189.733 -19.189879 -19.189879 Loop time of 17.9373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.750 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 | 17.855 | 17.855 | 17.855 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.08 Output | 4.0717e-05 | 4.0717e-05 | 4.0717e-05 | 0.0 | 0.00 Modify | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.35 Other | | 0.005462 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559940907541, Press = 0.102794128490409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8031.7864 -8031.7864 -8113.5542 -8113.5542 316.44989 316.44989 24189.733 24189.733 -19.189879 -19.189879 80000 -8024.3533 -8024.3533 -8111.7436 -8111.7436 338.20954 338.20954 24196.588 24196.588 -65.299256 -65.299256 Loop time of 17.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.851 | 17.851 | 17.851 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.08 Output | 2.5838e-05 | 2.5838e-05 | 2.5838e-05 | 0.0 | 0.00 Modify | 0.061959 | 0.061959 | 0.061959 | 0.0 | 0.35 Other | | 0.005476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52542178016, Press = 0.266798016761242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8024.3533 -8024.3533 -8111.7436 -8111.7436 338.20954 338.20954 24196.588 24196.588 -65.299256 -65.299256 81000 -8030.7101 -8030.7101 -8115.7527 -8115.7527 329.12356 329.12356 24200.831 24200.831 -1521.4084 -1521.4084 Loop time of 17.9093 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.837 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.08 Output | 2.6189e-05 | 2.6189e-05 | 2.6189e-05 | 0.0 | 0.00 Modify | 0.061948 | 0.061948 | 0.061948 | 0.0 | 0.35 Other | | 0.00547 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497584572671, Press = 0.172829530131255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8030.7101 -8030.7101 -8115.7527 -8115.7527 329.12356 329.12356 24200.831 24200.831 -1521.4084 -1521.4084 82000 -8025.0289 -8025.0289 -8108.7044 -8108.7044 323.83295 323.83295 24227.869 24227.869 -2075.2901 -2075.2901 Loop time of 17.9255 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.786 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.08 Output | 2.661e-05 | 2.661e-05 | 2.661e-05 | 0.0 | 0.00 Modify | 0.061878 | 0.061878 | 0.061878 | 0.0 | 0.35 Other | | 0.005471 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454843679025, Press = -0.158816314836558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8025.0289 -8025.0289 -8108.7044 -8108.7044 323.83295 323.83295 24227.869 24227.869 -2075.2901 -2075.2901 83000 -8026.3953 -8026.3953 -8109.9254 -8109.9254 323.27038 323.27038 24225.884 24225.884 -2238.423 -2238.423 Loop time of 17.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.793 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.08 Output | 5.1947e-05 | 5.1947e-05 | 5.1947e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.35 Other | | 0.005472 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44128600124, Press = -0.54500860747841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8026.3953 -8026.3953 -8109.9254 -8109.9254 323.27038 323.27038 24225.884 24225.884 -2238.423 -2238.423 84000 -8022.1608 -8022.1608 -8109.3117 -8109.3117 337.28277 337.28277 24211.589 24211.589 -719.04157 -719.04157 Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.08 Output | 2.7682e-05 | 2.7682e-05 | 2.7682e-05 | 0.0 | 0.00 Modify | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.35 Other | | 0.005487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432058021634, Press = -0.870229627012324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8022.1608 -8022.1608 -8109.3117 -8109.3117 337.28277 337.28277 24211.589 24211.589 -719.04157 -719.04157 85000 -8025.8105 -8025.8105 -8112.1546 -8112.1546 334.1607 334.1607 24187.502 24187.502 447.27107 447.27107 Loop time of 17.9822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.611 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 | 17.9 | 17.9 | 17.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.08 Output | 2.5498e-05 | 2.5498e-05 | 2.5498e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.34 Other | | 0.005471 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450863364029, Press = -0.696723576951996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8025.8105 -8025.8105 -8112.1546 -8112.1546 334.1607 334.1607 24187.502 24187.502 447.27107 447.27107 86000 -8021.406 -8021.406 -8106.391 -8106.391 328.90071 328.90071 24181.544 24181.544 2111.3419 2111.3419 Loop time of 17.8779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.935 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 | 17.796 | 17.796 | 17.796 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.08 Output | 4.3051e-05 | 4.3051e-05 | 4.3051e-05 | 0.0 | 0.00 Modify | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.35 Other | | 0.005482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474224757106, Press = -0.321840781432882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8021.406 -8021.406 -8106.391 -8106.391 328.90071 328.90071 24181.544 24181.544 2111.3419 2111.3419 87000 -8025.2488 -8025.2488 -8112.1615 -8112.1615 336.36123 336.36123 24183.778 24183.778 1008.3751 1008.3751 Loop time of 17.921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 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 | 17.838 | 17.838 | 17.838 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 0.08 Output | 2.8874e-05 | 2.8874e-05 | 2.8874e-05 | 0.0 | 0.00 Modify | 0.062037 | 0.062037 | 0.062037 | 0.0 | 0.35 Other | | 0.005475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50799630738, Press = -0.222790113210562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8025.2488 -8025.2488 -8112.1615 -8112.1615 336.36123 336.36123 24183.778 24183.778 1008.3751 1008.3751 88000 -8022.2462 -8022.2462 -8108.7427 -8108.7427 334.75013 334.75013 24182.783 24182.783 1606.8045 1606.8045 Loop time of 17.9049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.851 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 | 17.822 | 17.822 | 17.822 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.08 Output | 2.5097e-05 | 2.5097e-05 | 2.5097e-05 | 0.0 | 0.00 Modify | 0.061921 | 0.061921 | 0.061921 | 0.0 | 0.35 Other | | 0.005476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513255188379, Press = -0.0277095574489956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8022.2462 -8022.2462 -8108.7427 -8108.7427 334.75013 334.75013 24182.783 24182.783 1606.8045 1606.8045 89000 -8024.593 -8024.593 -8111.1865 -8111.1865 335.12561 335.12561 24176.987 24176.987 1632.0691 1632.0691 Loop time of 17.8722 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.953 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 | 17.79 | 17.79 | 17.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 0.08 Output | 4.7509e-05 | 4.7509e-05 | 4.7509e-05 | 0.0 | 0.00 Modify | 0.061947 | 0.061947 | 0.061947 | 0.0 | 0.35 Other | | 0.005485 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482499491006, Press = 1.02527701633037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8024.593 -8024.593 -8111.1865 -8111.1865 335.12561 335.12561 24176.987 24176.987 1632.0691 1632.0691 90000 -8027.7175 -8027.7175 -8113.3019 -8113.3019 331.22066 331.22066 24207.246 24207.246 -1437.356 -1437.356 Loop time of 17.9447 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.727 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 | 17.862 | 17.862 | 17.862 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.08 Output | 7.1153e-05 | 7.1153e-05 | 7.1153e-05 | 0.0 | 0.00 Modify | 0.061989 | 0.061989 | 0.061989 | 0.0 | 0.35 Other | | 0.005469 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461602293508, Press = 1.1022373863526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8027.7175 -8027.7175 -8113.3019 -8113.3019 331.22066 331.22066 24207.246 24207.246 -1437.356 -1437.356 91000 -8023.8374 -8023.8374 -8109.8115 -8109.8115 332.72864 332.72864 24229.072 24229.072 -2176.9207 -2176.9207 Loop time of 17.868 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.963 hours/ns, 55.966 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 | 17.786 | 17.786 | 17.786 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.08 Output | 2.5418e-05 | 2.5418e-05 | 2.5418e-05 | 0.0 | 0.00 Modify | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.35 Other | | 0.005448 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416767794981, Press = 0.205783428321843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8023.8374 -8023.8374 -8109.8115 -8109.8115 332.72864 332.72864 24229.072 24229.072 -2176.9207 -2176.9207 92000 -8027.4563 -8027.4563 -8110.226 -8110.226 320.3272 320.3272 24209.521 24209.521 -1101.2539 -1101.2539 Loop time of 17.8935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.886 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 | 17.811 | 17.811 | 17.811 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.08 Output | 2.5527e-05 | 2.5527e-05 | 2.5527e-05 | 0.0 | 0.00 Modify | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.35 Other | | 0.005475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399255737666, Press = -0.356836942019355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8027.4563 -8027.4563 -8110.226 -8110.226 320.3272 320.3272 24209.521 24209.521 -1101.2539 -1101.2539 93000 -8021.7891 -8021.7891 -8108.018 -8108.018 333.71471 333.71471 24215.032 24215.032 -923.36349 -923.36349 Loop time of 17.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.861 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 | 17.819 | 17.819 | 17.819 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.08 Output | 4.9644e-05 | 4.9644e-05 | 4.9644e-05 | 0.0 | 0.00 Modify | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.35 Other | | 0.005453 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403330038824, Press = -0.314016313996972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8021.7891 -8021.7891 -8108.018 -8108.018 333.71471 333.71471 24215.032 24215.032 -923.36349 -923.36349 94000 -8025.1411 -8025.1411 -8112.6299 -8112.6299 338.59089 338.59089 24204.226 24204.226 -994.12473 -994.12473 Loop time of 17.9145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.821 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 | 17.832 | 17.832 | 17.832 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 0.08 Output | 2.7151e-05 | 2.7151e-05 | 2.7151e-05 | 0.0 | 0.00 Modify | 0.062017 | 0.062017 | 0.062017 | 0.0 | 0.35 Other | | 0.005474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427607760663, Press = -0.903023290978609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8025.1411 -8025.1411 -8112.6299 -8112.6299 338.59089 338.59089 24204.226 24204.226 -994.12473 -994.12473 95000 -8024.1314 -8024.1314 -8110.14 -8110.14 332.86203 332.86203 24179.469 24179.469 1476.9389 1476.9389 Loop time of 17.9416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.736 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 | 17.859 | 17.859 | 17.859 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.08 Output | 2.7762e-05 | 2.7762e-05 | 2.7762e-05 | 0.0 | 0.00 Modify | 0.061864 | 0.061864 | 0.061864 | 0.0 | 0.34 Other | | 0.00545 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414868090651, Press = -0.960282581326926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8024.1314 -8024.1314 -8110.14 -8110.14 332.86203 332.86203 24179.469 24179.469 1476.9389 1476.9389 96000 -8027.6106 -8027.6106 -8111.991 -8111.991 326.56057 326.56057 24142.07 24142.07 3782.4567 3782.4567 Loop time of 17.8704 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.958 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 | 17.788 | 17.788 | 17.788 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.08 Output | 5.338e-05 | 5.338e-05 | 5.338e-05 | 0.0 | 0.00 Modify | 0.062008 | 0.062008 | 0.062008 | 0.0 | 0.35 Other | | 0.005477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407896570955, Press = -0.37230605201217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8027.6106 -8027.6106 -8111.991 -8111.991 326.56057 326.56057 24142.07 24142.07 3782.4567 3782.4567 97000 -8021.6338 -8021.6338 -8107.9492 -8107.9492 334.04951 334.04951 24175.737 24175.737 2090.8148 2090.8148 Loop time of 17.8881 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.903 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 | 17.806 | 17.806 | 17.806 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.08 Output | 2.8263e-05 | 2.8263e-05 | 2.8263e-05 | 0.0 | 0.00 Modify | 0.061934 | 0.061934 | 0.061934 | 0.0 | 0.35 Other | | 0.005447 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402674077413, Press = 0.110765145784721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8021.6338 -8021.6338 -8107.9492 -8107.9492 334.04951 334.04951 24175.737 24175.737 2090.8148 2090.8148 98000 -8025.5598 -8025.5598 -8113.5072 -8113.5072 340.36563 340.36563 24185.75 24185.75 351.65475 351.65475 Loop time of 17.9026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.858 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 | 17.82 | 17.82 | 17.82 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.08 Output | 2.5278e-05 | 2.5278e-05 | 2.5278e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.35 Other | | 0.00548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422507463561, Press = 0.197647916644591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8025.5598 -8025.5598 -8113.5072 -8113.5072 340.36563 340.36563 24185.75 24185.75 351.65475 351.65475 99000 -8022.4758 -8022.4758 -8108.951 -8108.951 334.66812 334.66812 24201.833 24201.833 -124.675 -124.675 Loop time of 17.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.889 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 | 17.81 | 17.81 | 17.81 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.08 Output | 3.3854e-05 | 3.3854e-05 | 3.3854e-05 | 0.0 | 0.00 Modify | 0.061963 | 0.061963 | 0.061963 | 0.0 | 0.35 Other | | 0.00546 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433681957364, Press = 0.313178204231581 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8022.4758 -8022.4758 -8108.951 -8108.951 334.66812 334.66812 24201.833 24201.833 -124.675 -124.675 100000 -8025.6458 -8025.6458 -8109.0199 -8109.0199 322.66664 322.66664 24213.795 24213.795 -1276.5891 -1276.5891 Loop time of 17.9213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.799 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 | 17.839 | 17.839 | 17.839 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.08 Output | 2.5788e-05 | 2.5788e-05 | 2.5788e-05 | 0.0 | 0.00 Modify | 0.061923 | 0.061923 | 0.061923 | 0.0 | 0.35 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431588539201, Press = 0.24413427969848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8025.6458 -8025.6458 -8109.0199 -8109.0199 322.66664 322.66664 24213.795 24213.795 -1276.5891 -1276.5891 101000 -8025.201 -8025.201 -8111.7529 -8111.7529 334.96485 334.96485 24258.902 24258.902 -5216.6359 -5216.6359 Loop time of 17.8544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.009 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 | 17.772 | 17.772 | 17.772 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.08 Output | 2.7802e-05 | 2.7802e-05 | 2.7802e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.35 Other | | 0.005444 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392494067866, Press = -0.326061241530028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8025.201 -8025.201 -8111.7529 -8111.7529 334.96485 334.96485 24258.902 24258.902 -5216.6359 -5216.6359 102000 -8025.3346 -8025.3346 -8110.9194 -8110.9194 331.22217 331.22217 24224.892 24224.892 -2471.4128 -2471.4128 Loop time of 17.8912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.893 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 | 17.809 | 17.809 | 17.809 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.08 Output | 2.613e-05 | 2.613e-05 | 2.613e-05 | 0.0 | 0.00 Modify | 0.061988 | 0.061988 | 0.061988 | 0.0 | 0.35 Other | | 0.005469 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127896 ave 127896 max 127896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127896 Ave neighs/atom = 63.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388980721199, Press = -0.658866627823135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8025.3346 -8025.3346 -8110.9194 -8110.9194 331.22217 331.22217 24224.892 24224.892 -2471.4128 -2471.4128 103000 -8026.2923 -8026.2923 -8110.152 -8110.152 324.54582 324.54582 24196.777 24196.777 6.486015 6.486015 Loop time of 17.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.624 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 | 17.895 | 17.895 | 17.895 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.08 Output | 5.1256e-05 | 5.1256e-05 | 5.1256e-05 | 0.0 | 0.00 Modify | 0.06196 | 0.06196 | 0.06196 | 0.0 | 0.34 Other | | 0.005458 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350782936144, Press = -0.509017089563079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8026.2923 -8026.2923 -8110.152 -8110.152 324.54582 324.54582 24196.777 24196.777 6.486015 6.486015 104000 -8021.3257 -8021.3257 -8109.8021 -8109.8021 342.41281 342.41281 24187.425 24187.425 1220.3089 1220.3089 Loop time of 17.9298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.773 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 | 17.847 | 17.847 | 17.847 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.08 Output | 2.8223e-05 | 2.8223e-05 | 2.8223e-05 | 0.0 | 0.00 Modify | 0.0619 | 0.0619 | 0.0619 | 0.0 | 0.35 Other | | 0.005456 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35384826112, Press = -0.479634200741132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8021.3257 -8021.3257 -8109.8021 -8109.8021 342.41281 342.41281 24187.425 24187.425 1220.3089 1220.3089 105000 -8025.4035 -8025.4035 -8112.6776 -8112.6776 337.75964 337.75964 24150.987 24150.987 3303.3058 3303.3058 Loop time of 17.8618 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.985 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 | 17.779 | 17.779 | 17.779 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.08 Output | 2.697e-05 | 2.697e-05 | 2.697e-05 | 0.0 | 0.00 Modify | 0.06193 | 0.06193 | 0.06193 | 0.0 | 0.35 Other | | 0.00546 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36437199152, Press = 0.1846961711595 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8025.4035 -8025.4035 -8112.6776 -8112.6776 337.75964 337.75964 24150.987 24150.987 3303.3058 3303.3058 106000 -8023.8081 -8023.8081 -8111.1113 -8111.1113 337.87258 337.87258 24133.132 24133.132 4928.2516 4928.2516 Loop time of 17.9239 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.791 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.08 Output | 4.9503e-05 | 4.9503e-05 | 4.9503e-05 | 0.0 | 0.00 Modify | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.35 Other | | 0.005482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393322751765, Press = 1.14401060154665 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8023.8081 -8023.8081 -8111.1113 -8111.1113 337.87258 337.87258 24133.132 24133.132 4928.2516 4928.2516 107000 -8022.3126 -8022.3126 -8108.2126 -8108.2126 332.44214 332.44214 24198.142 24198.142 338.0337 338.0337 Loop time of 17.9701 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.648 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 | 17.888 | 17.888 | 17.888 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 0.08 Output | 2.6891e-05 | 2.6891e-05 | 2.6891e-05 | 0.0 | 0.00 Modify | 0.062012 | 0.062012 | 0.062012 | 0.0 | 0.35 Other | | 0.005491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402939372366, Press = 0.751158094086684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8022.3126 -8022.3126 -8108.2126 -8108.2126 332.44214 332.44214 24198.142 24198.142 338.0337 338.0337 108000 -8025.4877 -8025.4877 -8111.5717 -8111.5717 333.15408 333.15408 24217.264 24217.264 -1727.7967 -1727.7967 Loop time of 17.9044 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.852 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 | 17.822 | 17.822 | 17.822 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.08 Output | 2.7181e-05 | 2.7181e-05 | 2.7181e-05 | 0.0 | 0.00 Modify | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.35 Other | | 0.005474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40866914876, Press = 0.456127311944788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8025.4877 -8025.4877 -8111.5717 -8111.5717 333.15408 333.15408 24217.264 24217.264 -1727.7967 -1727.7967 109000 -8022.9575 -8022.9575 -8107.5399 -8107.5399 327.34263 327.34263 24221.298 24221.298 -1418.4398 -1418.4398 Loop time of 17.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.720 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 | 17.865 | 17.865 | 17.865 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.08 Output | 3.2471e-05 | 3.2471e-05 | 3.2471e-05 | 0.0 | 0.00 Modify | 0.061877 | 0.061877 | 0.061877 | 0.0 | 0.34 Other | | 0.005474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401756319311, Press = 0.240644915661145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8022.9575 -8022.9575 -8107.5399 -8107.5399 327.34263 327.34263 24221.298 24221.298 -1418.4398 -1418.4398 110000 -8026.071 -8026.071 -8110.0644 -8110.0644 325.06313 325.06313 24221.426 24221.426 -1787.0188 -1787.0188 Loop time of 17.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.986 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 | 17.779 | 17.779 | 17.779 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.08 Output | 2.8083e-05 | 2.8083e-05 | 2.8083e-05 | 0.0 | 0.00 Modify | 0.061945 | 0.061945 | 0.061945 | 0.0 | 0.35 Other | | 0.005459 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127872 ave 127872 max 127872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127872 Ave neighs/atom = 63.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377426424327, Press = -0.131007544536471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8026.071 -8026.071 -8110.0644 -8110.0644 325.06313 325.06313 24221.426 24221.426 -1787.0188 -1787.0188 111000 -8025.1276 -8025.1276 -8111.2884 -8111.2884 333.45101 333.45101 24217.78 24217.78 -1969.6067 -1969.6067 Loop time of 17.8531 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.013 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 | 17.771 | 17.771 | 17.771 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.08 Output | 2.7772e-05 | 2.7772e-05 | 2.7772e-05 | 0.0 | 0.00 Modify | 0.061945 | 0.061945 | 0.061945 | 0.0 | 0.35 Other | | 0.005476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359938126123, Press = -0.597876864860747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8025.1276 -8025.1276 -8111.2884 -8111.2884 333.45101 333.45101 24217.78 24217.78 -1969.6067 -1969.6067 112000 -8024.0069 -8024.0069 -8109.362 -8109.362 330.33334 330.33334 24198.505 24198.505 101.14295 101.14295 Loop time of 17.8932 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.887 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 | 17.811 | 17.811 | 17.811 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.08 Output | 2.5257e-05 | 2.5257e-05 | 2.5257e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.35 Other | | 0.005484 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332515324812, Press = -1.09326772385035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8024.0069 -8024.0069 -8109.362 -8109.362 330.33334 330.33334 24198.505 24198.505 101.14295 101.14295 113000 -8023.4966 -8023.4966 -8109.333 -8109.333 332.19559 332.19559 24167.489 24167.489 2583.9637 2583.9637 Loop time of 17.9318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.767 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.08 Output | 5.1176e-05 | 5.1176e-05 | 5.1176e-05 | 0.0 | 0.00 Modify | 0.062045 | 0.062045 | 0.062045 | 0.0 | 0.35 Other | | 0.005478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328118201229, Press = -0.4581571769736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8023.4966 -8023.4966 -8109.333 -8109.333 332.19559 332.19559 24167.489 24167.489 2583.9637 2583.9637 114000 -8025.8881 -8025.8881 -8110.6726 -8110.6726 328.12485 328.12485 24172.502 24172.502 1871.4309 1871.4309 Loop time of 17.899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.869 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 | 17.817 | 17.817 | 17.817 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.08 Output | 2.7742e-05 | 2.7742e-05 | 2.7742e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.35 Other | | 0.005473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955 Neighbor list builds = 0 Dangerous builds = 0 24196.9669278222 LAMMPS calculation completed