LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_880803040302_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4372 4212.4372 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 Loop time of 322.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.548 hours/ns, 3.102 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 | 321.42 | 321.42 | 321.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.05 Output | 0.00026337 | 0.00026337 | 0.00026337 | 0.0 | 0.00 Modify | 0.69544 | 0.69544 | 0.69544 | 0.0 | 0.22 Other | | 0.09909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 Loop time of 339.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.340 hours/ns, 2.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.68 | 338.68 | 338.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.04 Output | 0.00031493 | 0.00031493 | 0.00031493 | 0.0 | 0.00 Modify | 0.6986 | 0.6986 | 0.6986 | 0.0 | 0.21 Other | | 0.09889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 Loop time of 340.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.627 hours/ns, 2.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.71 | 339.71 | 339.71 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.04 Output | 0.0002122 | 0.0002122 | 0.0002122 | 0.0 | 0.00 Modify | 0.6957 | 0.6957 | 0.6957 | 0.0 | 0.20 Other | | 0.09809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 Loop time of 338.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.142 hours/ns, 2.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.96 | 337.96 | 337.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.04 Output | 0.00021616 | 0.00021616 | 0.00021616 | 0.0 | 0.00 Modify | 0.69528 | 0.69528 | 0.69528 | 0.0 | 0.21 Other | | 0.09914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314394.0 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 Loop time of 338.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.024 hours/ns, 2.954 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.53 | 337.53 | 337.53 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.04 Output | 0.00017423 | 0.00017423 | 0.00017423 | 0.0 | 0.00 Modify | 0.70396 | 0.70396 | 0.70396 | 0.0 | 0.21 Other | | 0.09836 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146.0 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186923810882, Press = -457.136201813005 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 Loop time of 337.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.794 hours/ns, 2.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.7 | 336.7 | 336.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.04 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.71282 | 0.71282 | 0.71282 | 0.0 | 0.21 Other | | 0.09842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314320.0 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656444663, Press = -17.2364874513725 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 Loop time of 334.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.946 hours/ns, 2.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.65 | 333.65 | 333.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.04 Output | 0.00017623 | 0.00017623 | 0.00017623 | 0.0 | 0.00 Modify | 0.70779 | 0.70779 | 0.70779 | 0.0 | 0.21 Other | | 0.09833 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382304788, Press = 29.8156574420773 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 Loop time of 340.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.644 hours/ns, 2.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.73 | 339.73 | 339.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.04 Output | 0.0002294 | 0.0002294 | 0.0002294 | 0.0 | 0.00 Modify | 0.73643 | 0.73643 | 0.73643 | 0.0 | 0.22 Other | | 0.1003 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246.0 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92683941022, Press = -9.08733232853298 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 Loop time of 339.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.203 hours/ns, 2.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.16 | 338.16 | 338.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.04 Output | 0.00023065 | 0.00023065 | 0.00023065 | 0.0 | 0.00 Modify | 0.71979 | 0.71979 | 0.71979 | 0.0 | 0.21 Other | | 0.09864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314310.0 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.577500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832439796, Press = -14.2747670839107 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 Loop time of 337.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.678 hours/ns, 2.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.28 | 336.28 | 336.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.04 Output | 0.00017873 | 0.00017873 | 0.00017873 | 0.0 | 0.00 Modify | 0.71351 | 0.71351 | 0.71351 | 0.0 | 0.21 Other | | 0.0988 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172.0 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071773803, Press = -3.69141281941411 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 Loop time of 338.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.925 hours/ns, 2.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.16 | 337.16 | 337.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.04 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.71948 | 0.71948 | 0.71948 | 0.0 | 0.21 Other | | 0.09898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000109649887, Press = -1.13019684351472 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 Loop time of 338.695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.082 hours/ns, 2.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.73 | 337.73 | 337.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.04 Output | 0.00018371 | 0.00018371 | 0.00018371 | 0.0 | 0.00 Modify | 0.716 | 0.716 | 0.716 | 0.0 | 0.21 Other | | 0.09937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314254.0 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948507778441, Press = -2.28746135986722 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 Loop time of 337.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.641 hours/ns, 2.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.14 | 336.14 | 336.14 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.04 Output | 0.00017687 | 0.00017687 | 0.00017687 | 0.0 | 0.00 Modify | 0.71504 | 0.71504 | 0.71504 | 0.0 | 0.21 Other | | 0.09967 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693859605526, Press = -11.5214088094794 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 Loop time of 337.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.694 hours/ns, 2.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.32 | 336.32 | 336.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.04 Output | 0.00028489 | 0.00028489 | 0.00028489 | 0.0 | 0.00 Modify | 0.72384 | 0.72384 | 0.72384 | 0.0 | 0.21 Other | | 0.09956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314184.0 ave 314184 max 314184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314184 Ave neighs/atom = 78.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651327089665, Press = -1.23632480361049 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 Loop time of 339.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.254 hours/ns, 2.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.34 | 338.34 | 338.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.04 Output | 0.00017609 | 0.00017609 | 0.00017609 | 0.0 | 0.00 Modify | 0.72562 | 0.72562 | 0.72562 | 0.0 | 0.21 Other | | 0.09912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669903572749, Press = 1.76233896207171 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 Loop time of 341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.722 hours/ns, 2.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.02 | 340.02 | 340.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.05 Output | 0.00017555 | 0.00017555 | 0.00017555 | 0.0 | 0.00 Modify | 0.72858 | 0.72858 | 0.72858 | 0.0 | 0.21 Other | | 0.09906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314350.0 ave 314350 max 314350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314350 Ave neighs/atom = 78.587500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697826534077, Press = -2.50217098053894 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2306477 8.2306477 Loop time of 337.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.726 hours/ns, 2.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.45 | 336.45 | 336.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.70956 | 0.70956 | 0.70956 | 0.0 | 0.21 Other | | 0.09832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314160.0 ave 314160 max 314160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314160 Ave neighs/atom = 78.540000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636011098923, Press = -1.51190406636109 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2306477 8.2306477 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44875 529.44875 Loop time of 339.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.400 hours/ns, 2.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.86 | 338.86 | 338.86 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.05 Output | 0.00029763 | 0.00029763 | 0.00029763 | 0.0 | 0.00 Modify | 0.7261 | 0.7261 | 0.7261 | 0.0 | 0.21 Other | | 0.0986 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.532230312346, Press = -1.93655647480895 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44875 529.44875 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71712 121.71712 Loop time of 337.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.884 hours/ns, 2.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.01 | 337.01 | 337.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.04 Output | 0.0001734 | 0.0001734 | 0.0001734 | 0.0 | 0.00 Modify | 0.72028 | 0.72028 | 0.72028 | 0.0 | 0.21 Other | | 0.09916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529608610282, Press = -2.0233904324105 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71712 121.71712 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98713 141.98713 Loop time of 336.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.607 hours/ns, 2.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.02 | 336.02 | 336.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.04 Output | 0.00018546 | 0.00018546 | 0.00018546 | 0.0 | 0.00 Modify | 0.71447 | 0.71447 | 0.71447 | 0.0 | 0.21 Other | | 0.09885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366700717, Press = -2.18544025338991 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98713 141.98713 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56788 335.56788 44216.404 44216.404 -829.24866 -829.24866 Loop time of 334.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.045 hours/ns, 2.985 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334 | 334 | 334 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.05 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.7096 | 0.7096 | 0.7096 | 0.0 | 0.21 Other | | 0.09849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627178144186, Press = -2.78752657008094 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56788 335.56788 44216.404 44216.404 -829.24866 -829.24866 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07959 326.07959 44228.262 44228.262 -1149.6837 -1149.6837 Loop time of 336.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.358 hours/ns, 2.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.13 | 335.13 | 335.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.04 Output | 0.00017908 | 0.00017908 | 0.00017908 | 0.0 | 0.00 Modify | 0.71346 | 0.71346 | 0.71346 | 0.0 | 0.21 Other | | 0.09847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717515292271, Press = 0.528577168198339 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07959 326.07959 44228.262 44228.262 -1149.6837 -1149.6837 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29844 335.29844 44163.164 44163.164 1755.5586 1755.5586 Loop time of 336.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.431 hours/ns, 2.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.39 | 335.39 | 335.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.04 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.71083 | 0.71083 | 0.71083 | 0.0 | 0.21 Other | | 0.09813 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836323772256, Press = 0.521837173118313 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29844 335.29844 44163.164 44163.164 1755.5586 1755.5586 24000 -17450.096 -17450.096 -17622.703 -17622.703 333.92005 333.92005 44171.977 44171.977 1343.1446 1343.1446 Loop time of 333.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.530 hours/ns, 3.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.16 | 332.16 | 332.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.04 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.70046 | 0.70046 | 0.70046 | 0.0 | 0.21 Other | | 0.09852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860452321009, Press = -3.83736211554568 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.096 -17450.096 -17622.703 -17622.703 333.92005 333.92005 44171.977 44171.977 1343.1446 1343.1446 25000 -17460.303 -17460.303 -17631.132 -17631.132 330.48037 330.48037 44226.19 44226.19 -1826.065 -1826.065 Loop time of 336.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.411 hours/ns, 2.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.32 | 335.32 | 335.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.04 Output | 0.00017617 | 0.00017617 | 0.00017617 | 0.0 | 0.00 Modify | 0.71412 | 0.71412 | 0.71412 | 0.0 | 0.21 Other | | 0.09932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796276534847, Press = -2.64970488509281 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.303 -17460.303 -17631.132 -17631.132 330.48037 330.48037 44226.19 44226.19 -1826.065 -1826.065 26000 -17452.22 -17452.22 -17627.994 -17627.994 340.04785 340.04785 44217.03 44217.03 -1023.0565 -1023.0565 Loop time of 335.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.128 hours/ns, 2.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.29 | 334.29 | 334.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.04 Output | 0.00021614 | 0.00021614 | 0.00021614 | 0.0 | 0.00 Modify | 0.71606 | 0.71606 | 0.71606 | 0.0 | 0.21 Other | | 0.09838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755768587188, Press = -0.36837274879381 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.22 -17452.22 -17627.994 -17627.994 340.04785 340.04785 44217.03 44217.03 -1023.0565 -1023.0565 27000 -17453.059 -17453.059 -17624.369 -17624.369 331.41096 331.41096 44187.69 44187.69 572.08231 572.08231 Loop time of 330.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.801 hours/ns, 3.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.55 | 329.55 | 329.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.04 Output | 0.00017897 | 0.00017897 | 0.00017897 | 0.0 | 0.00 Modify | 0.69128 | 0.69128 | 0.69128 | 0.0 | 0.21 Other | | 0.09669 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723127845772, Press = -0.718677408399856 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.059 -17453.059 -17624.369 -17624.369 331.41096 331.41096 44187.69 44187.69 572.08231 572.08231 28000 -17455.053 -17455.053 -17628.072 -17628.072 334.71829 334.71829 44193.027 44193.027 15.435767 15.435767 Loop time of 335.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.230 hours/ns, 2.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.68 | 334.68 | 334.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.04 Output | 0.00017492 | 0.00017492 | 0.00017492 | 0.0 | 0.00 Modify | 0.70724 | 0.70724 | 0.70724 | 0.0 | 0.21 Other | | 0.09845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78680537931, Press = -1.83320468287353 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.053 -17455.053 -17628.072 -17628.072 334.71829 334.71829 44193.027 44193.027 15.435767 15.435767 29000 -17452.535 -17452.535 -17625.667 -17625.667 334.93548 334.93548 44211.178 44211.178 -517.78737 -517.78737 Loop time of 334.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.964 hours/ns, 2.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.72 | 333.72 | 333.72 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.04 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.70551 | 0.70551 | 0.70551 | 0.0 | 0.21 Other | | 0.09809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802607680541, Press = -1.29839476214772 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.535 -17452.535 -17625.667 -17625.667 334.93548 334.93548 44211.178 44211.178 -517.78737 -517.78737 30000 -17459.195 -17459.195 -17628.44 -17628.44 327.41617 327.41617 44189.982 44189.982 -57.412496 -57.412496 Loop time of 331.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.984 hours/ns, 3.020 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.2 | 330.2 | 330.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.04 Output | 0.0004798 | 0.0004798 | 0.0004798 | 0.0 | 0.00 Modify | 0.69943 | 0.69943 | 0.69943 | 0.0 | 0.21 Other | | 0.09804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757388780248, Press = -1.40091074143583 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.195 -17459.195 -17628.44 -17628.44 327.41617 327.41617 44189.982 44189.982 -57.412496 -57.412496 31000 -17450.685 -17450.685 -17624.813 -17624.813 336.86265 336.86265 44201.565 44201.565 -57.49341 -57.49341 Loop time of 334.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.816 hours/ns, 2.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.18 | 333.18 | 333.18 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.04 Output | 0.00017737 | 0.00017737 | 0.00017737 | 0.0 | 0.00 Modify | 0.71014 | 0.71014 | 0.71014 | 0.0 | 0.21 Other | | 0.09939 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715669738944, Press = -1.22018919327449 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.685 -17450.685 -17624.813 -17624.813 336.86265 336.86265 44201.565 44201.565 -57.49341 -57.49341 32000 -17447.244 -17447.244 -17622.939 -17622.939 339.89308 339.89308 44224.399 44224.399 -702.1312 -702.1312 Loop time of 330.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.901 hours/ns, 3.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.9 | 329.9 | 329.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.04 Output | 0.00017511 | 0.00017511 | 0.00017511 | 0.0 | 0.00 Modify | 0.69771 | 0.69771 | 0.69771 | 0.0 | 0.21 Other | | 0.0981 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724358231942, Press = -1.33649493839371 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.244 -17447.244 -17622.939 -17622.939 339.89308 339.89308 44224.399 44224.399 -702.1312 -702.1312 33000 -17454.059 -17454.059 -17625.897 -17625.897 332.43218 332.43218 44202.322 44202.322 -236.67743 -236.67743 Loop time of 333.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.527 hours/ns, 3.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.14 | 332.14 | 332.14 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.04 Output | 0.00017625 | 0.00017625 | 0.00017625 | 0.0 | 0.00 Modify | 0.70769 | 0.70769 | 0.70769 | 0.0 | 0.21 Other | | 0.09839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314196.0 ave 314196 max 314196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314196 Ave neighs/atom = 78.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806581326006, Press = -0.125948641458598 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17511.809 -17511.809 -17654.959 -17654.959 276.93409 276.93409 44130.775 44130.775 -1024.3935 -1024.3935 34000 -17514.042 -17514.042 -17655.363 -17655.363 273.39687 273.39687 44090.769 44090.769 632.25609 632.25609 Loop time of 329.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.263 ns/day, 91.398 hours/ns, 3.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.09 | 328.09 | 328.09 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.04 Output | 0.00022259 | 0.00022259 | 0.00022259 | 0.0 | 0.00 Modify | 0.70296 | 0.70296 | 0.70296 | 0.0 | 0.21 Other | | 0.09953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313810.0 ave 313810 max 313810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313810 Ave neighs/atom = 78.452500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92725544899, Press = -2.58204860119186 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.042 -17514.042 -17655.363 -17655.363 273.39687 273.39687 44090.769 44090.769 632.25609 632.25609 35000 -17518.755 -17518.755 -17657.89 -17657.89 269.1652 269.1652 44058.052 44058.052 1631.0227 1631.0227 Loop time of 333.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.759 hours/ns, 2.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.97 | 332.97 | 332.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.04 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.71288 | 0.71288 | 0.71288 | 0.0 | 0.21 Other | | 0.1007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313890.0 ave 313890 max 313890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313890 Ave neighs/atom = 78.472500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964686242805, Press = 1.29499774062638 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17518.755 -17518.755 -17657.89 -17657.89 269.1652 269.1652 44058.052 44058.052 1631.0227 1631.0227 36000 -17513.491 -17513.491 -17655.893 -17655.893 275.48672 275.48672 44142.738 44142.738 -1545.9414 -1545.9414 Loop time of 331.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.137 hours/ns, 3.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.73 | 330.73 | 330.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.04 Output | 0.00017202 | 0.00017202 | 0.00017202 | 0.0 | 0.00 Modify | 0.70563 | 0.70563 | 0.70563 | 0.0 | 0.21 Other | | 0.1126 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954.0 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012567634854, Press = -0.436648202123234 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17513.491 -17513.491 -17655.893 -17655.893 275.48672 275.48672 44142.738 44142.738 -1545.9414 -1545.9414 37000 -17518.652 -17518.652 -17658.403 -17658.403 270.35723 270.35723 44085.35 44085.35 520.09237 520.09237 Loop time of 331.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.060 hours/ns, 3.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.46 | 330.46 | 330.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.04 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.70494 | 0.70494 | 0.70494 | 0.0 | 0.21 Other | | 0.09938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313840.0 ave 313840 max 313840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313840 Ave neighs/atom = 78.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039843550475, Press = -1.21314996694856 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17518.652 -17518.652 -17658.403 -17658.403 270.35723 270.35723 44085.35 44085.35 520.09237 520.09237 38000 -17512.748 -17512.748 -17655.881 -17655.881 276.90018 276.90018 44098.356 44098.356 250.42677 250.42677 Loop time of 332.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.223 hours/ns, 3.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.05 | 331.05 | 331.05 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.04 Output | 0.00018599 | 0.00018599 | 0.00018599 | 0.0 | 0.00 Modify | 0.70292 | 0.70292 | 0.70292 | 0.0 | 0.21 Other | | 0.1004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313842.0 ave 313842 max 313842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313842 Ave neighs/atom = 78.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047344210617, Press = 0.263861970799605 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17512.748 -17512.748 -17655.881 -17655.881 276.90018 276.90018 44098.356 44098.356 250.42677 250.42677 39000 -17515.805 -17515.805 -17656.523 -17656.523 272.22847 272.22847 44116.279 44116.279 -542.58121 -542.58121 Loop time of 332.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.351 hours/ns, 3.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.51 | 331.51 | 331.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.04 Output | 0.0002139 | 0.0002139 | 0.0002139 | 0.0 | 0.00 Modify | 0.70714 | 0.70714 | 0.70714 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313916.0 ave 313916 max 313916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313916 Ave neighs/atom = 78.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048090829183, Press = -0.659025224832249 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17515.805 -17515.805 -17656.523 -17656.523 272.22847 272.22847 44116.279 44116.279 -542.58121 -542.58121 40000 -17517.135 -17517.135 -17657.762 -17657.762 272.05312 272.05312 44073.531 44073.531 1027.2913 1027.2913 Loop time of 332.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.232 hours/ns, 3.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.08 | 331.08 | 331.08 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.04 Output | 0.0002319 | 0.0002319 | 0.0002319 | 0.0 | 0.00 Modify | 0.70625 | 0.70625 | 0.70625 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313726.0 ave 313726 max 313726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313726 Ave neighs/atom = 78.431500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04811235153, Press = -0.996524460179803 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17517.135 -17517.135 -17657.762 -17657.762 272.05312 272.05312 44073.531 44073.531 1027.2913 1027.2913 41000 -17517.584 -17517.584 -17656.551 -17656.551 268.84076 268.84076 44081.55 44081.55 825.14223 825.14223 Loop time of 330.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.926 hours/ns, 3.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.98 | 329.98 | 329.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.04 Output | 0.00017724 | 0.00017724 | 0.00017724 | 0.0 | 0.00 Modify | 0.70315 | 0.70315 | 0.70315 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313812.0 ave 313812 max 313812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313812 Ave neighs/atom = 78.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073227395938, Press = 1.53849523742321 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17517.584 -17517.584 -17656.551 -17656.551 268.84076 268.84076 44081.55 44081.55 825.14223 825.14223 42000 -17514.178 -17514.178 -17654.096 -17654.096 270.68096 270.68096 44150.648 44150.648 -1862.6419 -1862.6419 Loop time of 332.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.430 hours/ns, 3.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.78 | 331.78 | 331.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.04 Output | 0.00022651 | 0.00022651 | 0.00022651 | 0.0 | 0.00 Modify | 0.71719 | 0.71719 | 0.71719 | 0.0 | 0.22 Other | | 0.1016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313874.0 ave 313874 max 313874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313874 Ave neighs/atom = 78.468500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043059668379, Press = -1.05132632545274 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17514.178 -17514.178 -17654.096 -17654.096 270.68096 270.68096 44150.648 44150.648 -1862.6419 -1862.6419 43000 -17519.861 -17519.861 -17657.314 -17657.314 265.91265 265.91265 44073.217 44073.217 996.48379 996.48379 Loop time of 333.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.593 hours/ns, 3.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.38 | 332.38 | 332.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.04 Output | 0.00017794 | 0.00017794 | 0.00017794 | 0.0 | 0.00 Modify | 0.71042 | 0.71042 | 0.71042 | 0.0 | 0.21 Other | | 0.1005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015043073676, Press = -0.758121573025897 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17519.861 -17519.861 -17657.314 -17657.314 265.91265 265.91265 44073.217 44073.217 996.48379 996.48379 44000 -17513.147 -17513.147 -17654.737 -17654.737 273.91539 273.91539 44105.792 44105.792 19.697846 19.697846 Loop time of 331.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.206 hours/ns, 3.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.99 | 330.99 | 330.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.04 Output | 0.00017477 | 0.00017477 | 0.00017477 | 0.0 | 0.00 Modify | 0.70783 | 0.70783 | 0.70783 | 0.0 | 0.21 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313912.0 ave 313912 max 313912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313912 Ave neighs/atom = 78.478000 Neighbor list builds = 0 Dangerous builds = 0 44100.9392148132 LAMMPS calculation completed