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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) 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 0 0) 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_321233176498_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 = 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) = 4.61 | 4.61 | 4.61 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 329.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.535 hours/ns, 3.035 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 | 328.58 | 328.58 | 328.58 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.05 Output | 0.00027214 | 0.00027214 | 0.00027214 | 0.0 | 0.00 Modify | 0.69687 | 0.69687 | 0.69687 | 0.0 | 0.21 Other | | 0.09757 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 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) = 4.61 | 4.61 | 4.61 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 359.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.725 hours/ns, 2.785 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 | 358.02 | 358.02 | 358.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.04 Output | 0.00022914 | 0.00022914 | 0.00022914 | 0.0 | 0.00 Modify | 0.7322 | 0.7322 | 0.7322 | 0.0 | 0.20 Other | | 0.1013 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544 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 = 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) = 4.61 | 4.61 | 4.61 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 362.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.607 hours/ns, 2.761 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 | 361.19 | 361.19 | 361.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.04 Output | 0.00027447 | 0.00027447 | 0.00027447 | 0.0 | 0.00 Modify | 0.74365 | 0.74365 | 0.74365 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566 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 = 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) = 4.61 | 4.61 | 4.61 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 358.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.513 hours/ns, 2.791 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 | 357.26 | 357.26 | 357.26 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.04 Output | 0.00023081 | 0.00023081 | 0.00023081 | 0.0 | 0.00 Modify | 0.73697 | 0.73697 | 0.73697 | 0.0 | 0.21 Other | | 0.1001 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314394 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.5985 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 = 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) = 4.61 | 4.61 | 4.61 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 355.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.775 hours/ns, 2.812 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 | 354.61 | 354.61 | 354.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.04 Output | 0.00018732 | 0.00018732 | 0.00018732 | 0.0 | 0.00 Modify | 0.7278 | 0.7278 | 0.7278 | 0.0 | 0.20 Other | | 0.09997 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186923810882, Press = -457.136201813005 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 = 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) = 4.61 | 4.61 | 4.61 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 359.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.887 hours/ns, 2.781 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 | 358.57 | 358.57 | 358.57 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.04 Output | 0.00019116 | 0.00019116 | 0.00019116 | 0.0 | 0.00 Modify | 0.7643 | 0.7643 | 0.7643 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314320 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656444663, Press = -17.2364874513725 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 = 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) = 4.61 | 4.61 | 4.61 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 361.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.403 hours/ns, 2.767 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 | 360.41 | 360.41 | 360.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.04 Output | 0.0001902 | 0.0001902 | 0.0001902 | 0.0 | 0.00 Modify | 0.77876 | 0.77876 | 0.77876 | 0.0 | 0.22 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382304788, Press = 29.8156574420773 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 = 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) = 4.61 | 4.61 | 4.61 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 361.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.313 hours/ns, 2.769 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 | 360.1 | 360.1 | 360.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.04 Output | 0.00018709 | 0.00018709 | 0.00018709 | 0.0 | 0.00 Modify | 0.77058 | 0.77058 | 0.77058 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92683941022, Press = -9.08733232853298 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 = 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) = 4.61 | 4.61 | 4.61 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 361.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.520 hours/ns, 2.763 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 | 360.84 | 360.84 | 360.84 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.04 Output | 0.00029543 | 0.00029543 | 0.00029543 | 0.0 | 0.00 Modify | 0.7775 | 0.7775 | 0.7775 | 0.0 | 0.21 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314310 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832439796, Press = -14.2747670839107 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 = 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) = 4.61 | 4.61 | 4.61 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 362.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.582 hours/ns, 2.762 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 | 361.07 | 361.07 | 361.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.04 Output | 0.00018916 | 0.00018916 | 0.00018916 | 0.0 | 0.00 Modify | 0.77274 | 0.77274 | 0.77274 | 0.0 | 0.21 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071773803, Press = -3.69141281941411 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 = 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) = 4.61 | 4.61 | 4.61 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 362.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.563 hours/ns, 2.762 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 | 361 | 361 | 361 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.04 Output | 0.00018794 | 0.00018794 | 0.00018794 | 0.0 | 0.00 Modify | 0.77076 | 0.77076 | 0.77076 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000109649887, Press = -1.13019684351472 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 = 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) = 4.61 | 4.61 | 4.61 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 361.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.349 hours/ns, 2.768 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 | 360.22 | 360.22 | 360.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.04 Output | 0.00026348 | 0.00026348 | 0.00026348 | 0.0 | 0.00 Modify | 0.78192 | 0.78192 | 0.78192 | 0.0 | 0.22 Other | | 0.1036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314254 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948507778441, Press = -2.28746135986722 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 = 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) = 4.61 | 4.61 | 4.61 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 359.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.800 hours/ns, 2.783 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 | 358.26 | 358.26 | 358.26 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.04 Output | 0.00023608 | 0.00023608 | 0.00023608 | 0.0 | 0.00 Modify | 0.77008 | 0.77008 | 0.77008 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693859605526, Press = -11.5214088094794 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 = 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) = 4.61 | 4.61 | 4.61 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 365.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.447 hours/ns, 2.738 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 | 364.16 | 364.16 | 364.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.04 Output | 0.00040754 | 0.00040754 | 0.00040754 | 0.0 | 0.00 Modify | 0.78581 | 0.78581 | 0.78581 | 0.0 | 0.22 Other | | 0.1028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314184 ave 314184 max 314184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314184 Ave neighs/atom = 78.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651327089665, Press = -1.23632480361049 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 = 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) = 4.61 | 4.61 | 4.61 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 362.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.664 hours/ns, 2.759 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 | 361.37 | 361.37 | 361.37 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.04 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.77128 | 0.77128 | 0.77128 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669903572749, Press = 1.76233896207171 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 = 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) = 4.61 | 4.61 | 4.61 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 362.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.730 hours/ns, 2.758 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 | 361.6 | 361.6 | 361.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.04 Output | 0.0001863 | 0.0001863 | 0.0001863 | 0.0 | 0.00 Modify | 0.77295 | 0.77295 | 0.77295 | 0.0 | 0.21 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314350 ave 314350 max 314350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314350 Ave neighs/atom = 78.5875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697826534077, Press = -2.50217098053894 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 = 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) = 4.61 | 4.61 | 4.61 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 356.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.951 hours/ns, 2.807 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 | 355.21 | 355.21 | 355.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.04 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.7627 | 0.7627 | 0.7627 | 0.0 | 0.21 Other | | 0.1004 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314160 ave 314160 max 314160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314160 Ave neighs/atom = 78.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636011098923, Press = -1.51190406636109 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 = 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) = 4.61 | 4.61 | 4.61 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 357.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.208 hours/ns, 2.800 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 | 356.14 | 356.14 | 356.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.04 Output | 0.00031029 | 0.00031029 | 0.00031029 | 0.0 | 0.00 Modify | 0.76037 | 0.76037 | 0.76037 | 0.0 | 0.21 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.532230312346, Press = -1.93655647480895 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 = 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) = 4.61 | 4.61 | 4.61 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 355.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.846 hours/ns, 2.810 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 | 354.84 | 354.84 | 354.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.04 Output | 0.0001894 | 0.0001894 | 0.0001894 | 0.0 | 0.00 Modify | 0.75497 | 0.75497 | 0.75497 | 0.0 | 0.21 Other | | 0.1003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529608610282, Press = -2.0233904324105 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 = 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) = 4.61 | 4.61 | 4.61 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 355.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.719 hours/ns, 2.814 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 | 354.39 | 354.39 | 354.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.04 Output | 0.00022914 | 0.00022914 | 0.00022914 | 0.0 | 0.00 Modify | 0.75109 | 0.75109 | 0.75109 | 0.0 | 0.21 Other | | 0.09955 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366700717, Press = -2.18544025338991 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 = 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) = 4.61 | 4.61 | 4.61 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 361.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.376 hours/ns, 2.767 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 | 360.33 | 360.33 | 360.33 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.04 Output | 0.00018749 | 0.00018749 | 0.00018749 | 0.0 | 0.00 Modify | 0.76881 | 0.76881 | 0.76881 | 0.0 | 0.21 Other | | 0.1013 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627178144186, Press = -2.78752657008094 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 = 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) = 4.61 | 4.61 | 4.61 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 358.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.584 hours/ns, 2.789 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 | 357.48 | 357.48 | 357.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.04 Output | 0.00024029 | 0.00024029 | 0.00024029 | 0.0 | 0.00 Modify | 0.76755 | 0.76755 | 0.76755 | 0.0 | 0.21 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717515292271, Press = 0.528577168198339 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 = 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) = 4.61 | 4.61 | 4.61 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 356.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.008 hours/ns, 2.806 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 | 355.43 | 355.43 | 355.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.04 Output | 0.00019966 | 0.00019966 | 0.00019966 | 0.0 | 0.00 Modify | 0.74891 | 0.74891 | 0.74891 | 0.0 | 0.21 Other | | 0.1 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836323772256, Press = 0.521837173118313 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 = 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) = 4.61 | 4.61 | 4.61 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 355.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.826 hours/ns, 2.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.76 | 354.76 | 354.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.04 Output | 0.00022593 | 0.00022593 | 0.00022593 | 0.0 | 0.00 Modify | 0.75531 | 0.75531 | 0.75531 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314296 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860452321009, Press = -3.83736211554568 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 = 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) = 4.61 | 4.61 | 4.61 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 361.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.289 hours/ns, 2.770 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 | 360 | 360 | 360 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.04 Output | 0.00023008 | 0.00023008 | 0.00023008 | 0.0 | 0.00 Modify | 0.78491 | 0.78491 | 0.78491 | 0.0 | 0.22 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796276534847, Press = -2.64970488509281 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 = 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) = 4.61 | 4.61 | 4.61 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 364.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.154 hours/ns, 2.746 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 | 363.12 | 363.12 | 363.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.04 Output | 0.00019113 | 0.00019113 | 0.00019113 | 0.0 | 0.00 Modify | 0.7813 | 0.7813 | 0.7813 | 0.0 | 0.21 Other | | 0.1026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755768587188, Press = -0.36837274879381 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 = 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) = 4.61 | 4.61 | 4.61 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 366.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.769 hours/ns, 2.729 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 | 365.32 | 365.32 | 365.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.04 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.78643 | 0.78643 | 0.78643 | 0.0 | 0.21 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723127845772, Press = -0.718677408399856 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 = 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) = 4.61 | 4.61 | 4.61 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 359.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.853 hours/ns, 2.782 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 | 358.45 | 358.45 | 358.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.04 Output | 0.00024194 | 0.00024194 | 0.00024194 | 0.0 | 0.00 Modify | 0.7654 | 0.7654 | 0.7654 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78680537931, Press = -1.83320468287353 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 = 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) = 4.61 | 4.61 | 4.61 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 364.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.216 hours/ns, 2.744 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 | 363.34 | 363.34 | 363.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.77712 | 0.77712 | 0.77712 | 0.0 | 0.21 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802607680541, Press = -1.29839476214772 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 = 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) = 4.61 | 4.61 | 4.61 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 363.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.970 hours/ns, 2.751 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 | 362.46 | 362.46 | 362.46 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.04 Output | 0.00022341 | 0.00022341 | 0.00022341 | 0.0 | 0.00 Modify | 0.77612 | 0.77612 | 0.77612 | 0.0 | 0.21 Other | | 0.1022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757388780248, Press = -1.40091074143583 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 = 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) = 4.61 | 4.61 | 4.61 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 363.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.940 hours/ns, 2.752 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 | 362.35 | 362.35 | 362.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.04 Output | 0.00018858 | 0.00018858 | 0.00018858 | 0.0 | 0.00 Modify | 0.7767 | 0.7767 | 0.7767 | 0.0 | 0.21 Other | | 0.102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715669738944, Press = -1.22018919327449 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 = 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) = 4.61 | 4.61 | 4.61 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 367.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 101.945 hours/ns, 2.725 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 | 365.96 | 365.96 | 365.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.04 Output | 0.00018639 | 0.00018639 | 0.00018639 | 0.0 | 0.00 Modify | 0.78489 | 0.78489 | 0.78489 | 0.0 | 0.21 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724358231942, Press = -1.33649493839371 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 = 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) = 4.61 | 4.61 | 4.61 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 368.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.391 hours/ns, 2.713 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 | 367.55 | 367.55 | 367.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.04 Output | 0.00018917 | 0.00018917 | 0.00018917 | 0.0 | 0.00 Modify | 0.79874 | 0.79874 | 0.79874 | 0.0 | 0.22 Other | | 0.1039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314196 ave 314196 max 314196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314196 Ave neighs/atom = 78.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806581326006, Press = -0.125948641458598 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 = 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.059 -17454.059 -17625.897 -17625.897 332.43218 332.43218 44202.322 44202.322 -236.67743 -236.67743 34000 -17445.266 -17445.266 -17618.665 -17618.665 335.45162 335.45162 44172.683 44172.683 1821.7825 1821.7825 Loop time of 360.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.017 hours/ns, 2.777 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 | 359.04 | 359.04 | 359.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.04 Output | 0.00023549 | 0.00023549 | 0.00023549 | 0.0 | 0.00 Modify | 0.76406 | 0.76406 | 0.76406 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314122 ave 314122 max 314122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314122 Ave neighs/atom = 78.5305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874941901477, Press = -1.46458556843177 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 = 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: Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 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 358.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.648 hours/ns, 2.788 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 | 357.71 | 357.71 | 357.71 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.04 Output | 0.00018762 | 0.00018762 | 0.00018762 | 0.0 | 0.00 Modify | 0.76923 | 0.76923 | 0.76923 | 0.0 | 0.21 Other | | 0.1023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313890 ave 313890 max 313890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313890 Ave neighs/atom = 78.4725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964686242805, Press = 1.29499774062638 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 = 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) = 4.61 | 4.61 | 4.61 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 359.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.909 hours/ns, 2.780 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 | 358.64 | 358.64 | 358.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.04 Output | 0.00031202 | 0.00031202 | 0.00031202 | 0.0 | 0.00 Modify | 0.77461 | 0.77461 | 0.77461 | 0.0 | 0.22 Other | | 0.1027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.4885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012567634854, Press = -0.436648202123234 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 = 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) = 4.61 | 4.61 | 4.61 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 355.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.871 hours/ns, 2.810 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 | 354.91 | 354.91 | 354.91 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.04 Output | 0.00018893 | 0.00018893 | 0.00018893 | 0.0 | 0.00 Modify | 0.76692 | 0.76692 | 0.76692 | 0.0 | 0.22 Other | | 0.1019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313840 ave 313840 max 313840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313840 Ave neighs/atom = 78.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039843550475, Press = -1.21314996694856 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 = 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) = 4.61 | 4.61 | 4.61 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 360.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.141 hours/ns, 2.774 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 | 359.46 | 359.46 | 359.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.04 Output | 0.00018688 | 0.00018688 | 0.00018688 | 0.0 | 0.00 Modify | 0.78429 | 0.78429 | 0.78429 | 0.0 | 0.22 Other | | 0.1051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313842 ave 313842 max 313842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313842 Ave neighs/atom = 78.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047344210617, Press = 0.263861970799605 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 = 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) = 4.61 | 4.61 | 4.61 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 361.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.554 hours/ns, 2.762 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 | 360.95 | 360.95 | 360.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 0.04 Output | 0.00018717 | 0.00018717 | 0.00018717 | 0.0 | 0.00 Modify | 0.77941 | 0.77941 | 0.77941 | 0.0 | 0.22 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313916 ave 313916 max 313916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313916 Ave neighs/atom = 78.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048090829183, Press = -0.659025224832249 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 = 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) = 4.61 | 4.61 | 4.61 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 356.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.065 hours/ns, 2.804 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 | 355.63 | 355.63 | 355.63 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.04 Output | 0.00018684 | 0.00018684 | 0.00018684 | 0.0 | 0.00 Modify | 0.75374 | 0.75374 | 0.75374 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313726 ave 313726 max 313726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313726 Ave neighs/atom = 78.4315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04811235153, Press = -0.996524460179803 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 = 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) = 4.61 | 4.61 | 4.61 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 353.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.305 hours/ns, 2.826 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 | 352.88 | 352.88 | 352.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.04 Output | 0.00018598 | 0.00018598 | 0.00018598 | 0.0 | 0.00 Modify | 0.76877 | 0.76877 | 0.76877 | 0.0 | 0.22 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313812 ave 313812 max 313812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313812 Ave neighs/atom = 78.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073227395938, Press = 1.53849523742321 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 = 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) = 4.61 | 4.61 | 4.61 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 352.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.799 hours/ns, 2.840 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 | 351.06 | 351.06 | 351.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.04 Output | 0.00018521 | 0.00018521 | 0.00018521 | 0.0 | 0.00 Modify | 0.76149 | 0.76149 | 0.76149 | 0.0 | 0.22 Other | | 0.1019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313874 ave 313874 max 313874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313874 Ave neighs/atom = 78.4685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043059668379, Press = -1.05132632545274 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 = 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) = 4.61 | 4.61 | 4.61 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 359.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.799 hours/ns, 2.783 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 | 358.25 | 358.25 | 358.25 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.04 Output | 0.00023489 | 0.00023489 | 0.00023489 | 0.0 | 0.00 Modify | 0.77367 | 0.77367 | 0.77367 | 0.0 | 0.22 Other | | 0.1033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015043073676, Press = -0.758121573025897 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 = 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) = 4.61 | 4.61 | 4.61 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 359.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.863 hours/ns, 2.782 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 | 358.47 | 358.47 | 358.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.04 Output | 0.0003538 | 0.0003538 | 0.0003538 | 0.0 | 0.00 Modify | 0.77781 | 0.77781 | 0.77781 | 0.0 | 0.22 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313912 ave 313912 max 313912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313912 Ave neighs/atom = 78.478 Neighbor list builds = 0 Dangerous builds = 0 44100.9392148132 LAMMPS calculation completed