LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5168277961 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_150993986463_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.517 23483.517 3915.39 3915.39 1000 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85435 -763.85435 Loop time of 22.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.114 hours/ns, 45.433 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.929 | 21.929 | 21.929 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 0.07 Output | 7.466e-05 | 7.466e-05 | 7.466e-05 | 0.0 | 0.00 Modify | 0.060595 | 0.060595 | 0.060595 | 0.0 | 0.28 Other | | 0.005697 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85435 -763.85435 2000 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6514 -2195.6514 Loop time of 24.6886 on 1 procs for 1000 steps with 2000 atoms Performance: 3.500 ns/day, 6.858 hours/ns, 40.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.608 | 24.608 | 24.608 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 0.06 Output | 3.725e-05 | 3.725e-05 | 3.725e-05 | 0.0 | 0.00 Modify | 0.059874 | 0.059874 | 0.059874 | 0.0 | 0.24 Other | | 0.005572 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6514 -2195.6514 3000 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2629 2250.2629 Loop time of 25.2535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.598 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.173 | 25.173 | 25.173 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 0.06 Output | 3.5056e-05 | 3.5056e-05 | 3.5056e-05 | 0.0 | 0.00 Modify | 0.06003 | 0.06003 | 0.06003 | 0.0 | 0.24 Other | | 0.005612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2629 2250.2629 4000 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4215 1535.4215 Loop time of 25.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.762 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.069 | 25.069 | 25.069 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 0.06 Output | 2.5418e-05 | 2.5418e-05 | 2.5418e-05 | 0.0 | 0.00 Modify | 0.059959 | 0.059959 | 0.059959 | 0.0 | 0.24 Other | | 0.005595 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4215 1535.4215 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 Loop time of 25.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.854 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.011 | 25.011 | 25.011 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 0.06 Output | 2.3344e-05 | 2.3344e-05 | 2.3344e-05 | 0.0 | 0.00 Modify | 0.060023 | 0.060023 | 0.060023 | 0.0 | 0.24 Other | | 0.005552 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519343759025, Press = -163.30945041238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 Loop time of 25.012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.981 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.929 | 24.929 | 24.929 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 0.06 Output | 3.0167e-05 | 3.0167e-05 | 3.0167e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.25 Other | | 0.005616 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.816616502712, Press = 17.2456324424465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 Loop time of 25.0701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.964 hours/ns, 39.888 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.987 | 24.987 | 24.987 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015179 | 0.015179 | 0.015179 | 0.0 | 0.06 Output | 2.2503e-05 | 2.2503e-05 | 2.2503e-05 | 0.0 | 0.00 Modify | 0.062372 | 0.062372 | 0.062372 | 0.0 | 0.25 Other | | 0.005542 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128064 ave 128064 max 128064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128064 Ave neighs/atom = 64.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353620474738, Press = 21.1891086671194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 Loop time of 25.0009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.456 ns/day, 6.945 hours/ns, 39.999 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.918 | 24.918 | 24.918 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.06 Output | 3.168e-05 | 3.168e-05 | 3.168e-05 | 0.0 | 0.00 Modify | 0.062262 | 0.062262 | 0.062262 | 0.0 | 0.25 Other | | 0.005605 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.33285358466, Press = -19.8603997675742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 Loop time of 25.155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.754 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.072 | 25.072 | 25.072 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.06 Output | 2.1931e-05 | 2.1931e-05 | 2.1931e-05 | 0.0 | 0.00 Modify | 0.062275 | 0.062275 | 0.062275 | 0.0 | 0.25 Other | | 0.005611 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016632215273, Press = -14.6797947571148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 Loop time of 25.141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.437 ns/day, 6.984 hours/ns, 39.776 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.058 | 25.058 | 25.058 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.06 Output | 2.2432e-05 | 2.2432e-05 | 2.2432e-05 | 0.0 | 0.00 Modify | 0.062439 | 0.062439 | 0.062439 | 0.0 | 0.25 Other | | 0.00563 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654318201952, Press = 9.7669652813808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 Loop time of 25.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.978 hours/ns, 39.810 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.036 | 25.036 | 25.036 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 0.06 Output | 2.9365e-05 | 2.9365e-05 | 2.9365e-05 | 0.0 | 0.00 Modify | 0.062488 | 0.062488 | 0.062488 | 0.0 | 0.25 Other | | 0.005649 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306984959157, Press = 3.16419738357181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 Loop time of 25.2182 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.654 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 | 25.135 | 25.135 | 25.135 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.06 Output | 2.2011e-05 | 2.2011e-05 | 2.2011e-05 | 0.0 | 0.00 Modify | 0.062415 | 0.062415 | 0.062415 | 0.0 | 0.25 Other | | 0.005538 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292917611509, Press = -1.20930082713499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 Loop time of 25.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.428 ns/day, 7.000 hours/ns, 39.681 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 0.06 Output | 2.9405e-05 | 2.9405e-05 | 2.9405e-05 | 0.0 | 0.00 Modify | 0.062447 | 0.062447 | 0.062447 | 0.0 | 0.25 Other | | 0.005551 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.706322054975, Press = -0.210169521005892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72675 -407.72675 Loop time of 25.2417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.617 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 | 25.159 | 25.159 | 25.159 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 0.06 Output | 4.3973e-05 | 4.3973e-05 | 4.3973e-05 | 0.0 | 0.00 Modify | 0.062438 | 0.062438 | 0.062438 | 0.0 | 0.25 Other | | 0.005525 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.719095352389, Press = -2.11478982966048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72675 -407.72675 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60421 -244.60421 Loop time of 25.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.651 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.137 | 25.137 | 25.137 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.06 Output | 2.9105e-05 | 2.9105e-05 | 2.9105e-05 | 0.0 | 0.00 Modify | 0.062463 | 0.062463 | 0.062463 | 0.0 | 0.25 Other | | 0.005587 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967966656136, Press = 2.69845959080121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60421 -244.60421 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5377 1372.5377 Loop time of 25.1757 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.093 | 25.093 | 25.093 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 0.06 Output | 2.5989e-05 | 2.5989e-05 | 2.5989e-05 | 0.0 | 0.00 Modify | 0.06239 | 0.06239 | 0.06239 | 0.0 | 0.25 Other | | 0.005518 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.940951721386, Press = 0.688346733942587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5377 1372.5377 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21449 331.21449 23753.263 23753.263 -24.248775 -24.248775 Loop time of 25.1857 on 1 procs for 1000 steps with 2000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.705 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.103 | 25.103 | 25.103 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015192 | 0.015192 | 0.015192 | 0.0 | 0.06 Output | 2.2051e-05 | 2.2051e-05 | 2.2051e-05 | 0.0 | 0.00 Modify | 0.062383 | 0.062383 | 0.062383 | 0.0 | 0.25 Other | | 0.005538 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667003260375, Press = -4.70421543001591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21449 331.21449 23753.263 23753.263 -24.248775 -24.248775 18000 -8403.7802 -8403.7802 -8489.9308 -8489.9308 333.41174 333.41174 23790.507 23790.507 -2290.1416 -2290.1416 Loop time of 25.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.630 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 | 25.15 | 25.15 | 25.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.06 Output | 2.9335e-05 | 2.9335e-05 | 2.9335e-05 | 0.0 | 0.00 Modify | 0.062542 | 0.062542 | 0.062542 | 0.0 | 0.25 Other | | 0.005566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547886016142, Press = -2.17892906003417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.7802 -8403.7802 -8489.9308 -8489.9308 333.41174 333.41174 23790.507 23790.507 -2290.1416 -2290.1416 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49858 339.49858 23752.447 23752.447 127.41148 127.41148 Loop time of 25.3277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.035 hours/ns, 39.482 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.244 | 25.244 | 25.244 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.06 Output | 2.1911e-05 | 2.1911e-05 | 2.1911e-05 | 0.0 | 0.00 Modify | 0.062796 | 0.062796 | 0.062796 | 0.0 | 0.25 Other | | 0.005555 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470740931244, Press = 5.52280572451664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49858 339.49858 23752.447 23752.447 127.41148 127.41148 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.1575 344.1575 23725.677 23725.677 2674.1378 2674.1378 Loop time of 25.4033 on 1 procs for 1000 steps with 2000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.365 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.32 | 25.32 | 25.32 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 0.06 Output | 2.9426e-05 | 2.9426e-05 | 2.9426e-05 | 0.0 | 0.00 Modify | 0.062772 | 0.062772 | 0.062772 | 0.0 | 0.25 Other | | 0.005584 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597329311755, Press = -2.4745976145729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.1575 344.1575 23725.677 23725.677 2674.1378 2674.1378 21000 -8405.7802 -8405.7802 -8491.4855 -8491.4855 331.68849 331.68849 23778.071 23778.071 -1826.3927 -1826.3927 Loop time of 25.3753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.408 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 0.06 Output | 2.7602e-05 | 2.7602e-05 | 2.7602e-05 | 0.0 | 0.00 Modify | 0.062959 | 0.062959 | 0.062959 | 0.0 | 0.25 Other | | 0.005563 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128100 ave 128100 max 128100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128100 Ave neighs/atom = 64.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60777638021, Press = -2.43592145750015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8405.7802 -8405.7802 -8491.4855 -8491.4855 331.68849 331.68849 23778.071 23778.071 -1826.3927 -1826.3927 22000 -8403.2013 -8403.2013 -8490.6296 -8490.6296 338.35646 338.35646 23769.342 23769.342 -903.15321 -903.15321 Loop time of 25.3494 on 1 procs for 1000 steps with 2000 atoms Performance: 3.408 ns/day, 7.041 hours/ns, 39.449 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 0.06 Output | 2.8343e-05 | 2.8343e-05 | 2.8343e-05 | 0.0 | 0.00 Modify | 0.062782 | 0.062782 | 0.062782 | 0.0 | 0.25 Other | | 0.00558 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556952598908, Press = 1.00931084227558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8403.2013 -8403.2013 -8490.6296 -8490.6296 338.35646 338.35646 23769.342 23769.342 -903.15321 -903.15321 23000 -8404.0722 -8404.0722 -8490.2219 -8490.2219 333.40826 333.40826 23744.312 23744.312 783.79263 783.79263 Loop time of 25.2676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.419 ns/day, 7.019 hours/ns, 39.576 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.184 | 25.184 | 25.184 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 0.06 Output | 2.1591e-05 | 2.1591e-05 | 2.1591e-05 | 0.0 | 0.00 Modify | 0.062794 | 0.062794 | 0.062794 | 0.0 | 0.25 Other | | 0.005577 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357849976214, Press = 0.362832385762205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8404.0722 -8404.0722 -8490.2219 -8490.2219 333.40826 333.40826 23744.312 23744.312 783.79263 783.79263 24000 -8406.9871 -8406.9871 -8492.3287 -8492.3287 330.28104 330.28104 23752.493 23752.493 -145.11008 -145.11008 Loop time of 25.38 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.401 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 | 25.296 | 25.296 | 25.296 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.06 Output | 2.2292e-05 | 2.2292e-05 | 2.2292e-05 | 0.0 | 0.00 Modify | 0.062947 | 0.062947 | 0.062947 | 0.0 | 0.25 Other | | 0.005584 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128074 ave 128074 max 128074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128074 Ave neighs/atom = 64.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263422294115, Press = 3.02325641972342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8413.5464 -8413.5464 -8494.5086 -8494.5086 313.33228 313.33228 23732.554 23732.554 780.11547 780.11547 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 Loop time of 25.3056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.414 ns/day, 7.029 hours/ns, 39.517 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.222 | 25.222 | 25.222 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.06 Output | 3.0508e-05 | 3.0508e-05 | 3.0508e-05 | 0.0 | 0.00 Modify | 0.062837 | 0.062837 | 0.062837 | 0.0 | 0.25 Other | | 0.005447 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216942468931, Press = 2.88286891550431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 Loop time of 25.3117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.031 hours/ns, 39.507 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.228 | 25.228 | 25.228 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 0.06 Output | 2.1981e-05 | 2.1981e-05 | 2.1981e-05 | 0.0 | 0.00 Modify | 0.062687 | 0.062687 | 0.062687 | 0.0 | 0.25 Other | | 0.005453 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295744006415, Press = 0.722640423711884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 Loop time of 25.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.013 | 25.013 | 25.013 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.06 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.062419 | 0.062419 | 0.062419 | 0.0 | 0.25 Other | | 0.005386 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267837019969, Press = -1.82261628429298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 Loop time of 25.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.909 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.974 | 24.974 | 24.974 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015176 | 0.015176 | 0.015176 | 0.0 | 0.06 Output | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 | 0.0 | 0.00 Modify | 0.062415 | 0.062415 | 0.062415 | 0.0 | 0.25 Other | | 0.005419 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378084183372, Press = -0.795205103646353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 Loop time of 25.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.848 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.012 | 25.012 | 25.012 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 0.06 Output | 2.8143e-05 | 2.8143e-05 | 2.8143e-05 | 0.0 | 0.00 Modify | 0.062336 | 0.062336 | 0.062336 | 0.0 | 0.25 Other | | 0.005428 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326769951629, Press = 1.64827335475002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 Loop time of 25.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.972 hours/ns, 39.845 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 0.06 Output | 2.5898e-05 | 2.5898e-05 | 2.5898e-05 | 0.0 | 0.00 Modify | 0.062335 | 0.062335 | 0.062335 | 0.0 | 0.25 Other | | 0.005415 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263430362704, Press = 2.93341426894394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 Loop time of 25.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.848 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.013 | 25.013 | 25.013 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.062099 | 0.062099 | 0.062099 | 0.0 | 0.25 Other | | 0.005403 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148138523092, Press = 3.62801152729899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 Loop time of 25.0285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.952 hours/ns, 39.954 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 0.06 Output | 2.9245e-05 | 2.9245e-05 | 2.9245e-05 | 0.0 | 0.00 Modify | 0.062051 | 0.062051 | 0.062051 | 0.0 | 0.25 Other | | 0.005418 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026586309362, Press = 3.36217097588185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 Loop time of 25.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.950 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.948 | 24.948 | 24.948 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 0.06 Output | 2.1991e-05 | 2.1991e-05 | 2.1991e-05 | 0.0 | 0.00 Modify | 0.061952 | 0.061952 | 0.061952 | 0.0 | 0.25 Other | | 0.005405 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011370379496, Press = 1.37233874819548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 Loop time of 24.9347 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.926 hours/ns, 40.105 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.852 | 24.852 | 24.852 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 0.06 Output | 2.8534e-05 | 2.8534e-05 | 2.8534e-05 | 0.0 | 0.00 Modify | 0.061982 | 0.061982 | 0.061982 | 0.0 | 0.25 Other | | 0.005418 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020882174165, Press = 0.261556324696758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 Loop time of 25.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.950 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 0.06 Output | 2.4435e-05 | 2.4435e-05 | 2.4435e-05 | 0.0 | 0.00 Modify | 0.062083 | 0.062083 | 0.062083 | 0.0 | 0.25 Other | | 0.005424 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033095561822, Press = 1.0006902231955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 Loop time of 25.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.791 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.048 | 25.048 | 25.048 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 0.06 Output | 2.3905e-05 | 2.3905e-05 | 2.3905e-05 | 0.0 | 0.00 Modify | 0.062237 | 0.062237 | 0.062237 | 0.0 | 0.25 Other | | 0.005405 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022768036092, Press = 1.14347405090484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 Loop time of 25.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.759 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.068 | 25.068 | 25.068 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 0.06 Output | 4.7499e-05 | 4.7499e-05 | 4.7499e-05 | 0.0 | 0.00 Modify | 0.0625 | 0.0625 | 0.0625 | 0.0 | 0.25 Other | | 0.00545 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935040388012, Press = 1.37742555433158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 Loop time of 25.2099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.427 ns/day, 7.003 hours/ns, 39.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.126 | 25.126 | 25.126 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 0.06 Output | 2.5308e-05 | 2.5308e-05 | 2.5308e-05 | 0.0 | 0.00 Modify | 0.062655 | 0.062655 | 0.062655 | 0.0 | 0.25 Other | | 0.005417 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972308492674, Press = 2.08842325190568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 Loop time of 25.1581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.988 hours/ns, 39.749 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.075 | 25.075 | 25.075 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.06 Output | 4.7209e-05 | 4.7209e-05 | 4.7209e-05 | 0.0 | 0.00 Modify | 0.062597 | 0.062597 | 0.062597 | 0.0 | 0.25 Other | | 0.00545 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993619442691, Press = 2.27655258062873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 Loop time of 25.2193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.135 | 25.135 | 25.135 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 0.06 Output | 2.3885e-05 | 2.3885e-05 | 2.3885e-05 | 0.0 | 0.00 Modify | 0.062924 | 0.062924 | 0.062924 | 0.0 | 0.25 Other | | 0.005479 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008855998333, Press = 2.16160424033361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 Loop time of 25.3296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.036 hours/ns, 39.479 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.246 | 25.246 | 25.246 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.06 Output | 3.6389e-05 | 3.6389e-05 | 3.6389e-05 | 0.0 | 0.00 Modify | 0.062836 | 0.062836 | 0.062836 | 0.0 | 0.25 Other | | 0.005458 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128096 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01175562035, Press = 0.737898457738949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 Loop time of 25.2162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.657 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.133 | 25.133 | 25.133 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 0.06 Output | 2.4887e-05 | 2.4887e-05 | 2.4887e-05 | 0.0 | 0.00 Modify | 0.062634 | 0.062634 | 0.062634 | 0.0 | 0.25 Other | | 0.00547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004912618947, Press = -0.24850612964231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 Loop time of 25.1932 on 1 procs for 1000 steps with 2000 atoms Performance: 3.429 ns/day, 6.998 hours/ns, 39.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.11 | 25.11 | 25.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015443 | 0.015443 | 0.015443 | 0.0 | 0.06 Output | 2.4707e-05 | 2.4707e-05 | 2.4707e-05 | 0.0 | 0.00 Modify | 0.062616 | 0.062616 | 0.062616 | 0.0 | 0.25 Other | | 0.005466 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910686366074, Press = -0.0772677734724221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 Loop time of 25.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.980 hours/ns, 39.794 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.046 | 25.046 | 25.046 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 0.06 Output | 4.7789e-05 | 4.7789e-05 | 4.7789e-05 | 0.0 | 0.00 Modify | 0.062682 | 0.062682 | 0.062682 | 0.0 | 0.25 Other | | 0.005486 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930299016095, Press = 0.0033460703593817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 Loop time of 25.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.990 hours/ns, 39.742 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.079 | 25.079 | 25.079 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 0.06 Output | 2.4806e-05 | 2.4806e-05 | 2.4806e-05 | 0.0 | 0.00 Modify | 0.062617 | 0.062617 | 0.062617 | 0.0 | 0.25 Other | | 0.005416 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953904591497, Press = 1.03077626376375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 Loop time of 25.2764 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.021 hours/ns, 39.563 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.193 | 25.193 | 25.193 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 0.06 Output | 4.6327e-05 | 4.6327e-05 | 4.6327e-05 | 0.0 | 0.00 Modify | 0.062624 | 0.062624 | 0.062624 | 0.0 | 0.25 Other | | 0.005467 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024728470768, Press = 2.59149619522957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 Loop time of 25.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.990 hours/ns, 39.742 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.079 | 25.079 | 25.079 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 0.06 Output | 2.4265e-05 | 2.4265e-05 | 2.4265e-05 | 0.0 | 0.00 Modify | 0.062965 | 0.062965 | 0.062965 | 0.0 | 0.25 Other | | 0.005467 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.050070002651, Press = 3.20307515850504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 48000 -8417.8627 -8417.8627 -8497.0754 -8497.0754 306.5611 306.5611 23727.104 23727.104 555.81274 555.81274 Loop time of 25.2277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.639 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.144 | 25.144 | 25.144 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015371 | 0.015371 | 0.015371 | 0.0 | 0.06 Output | 2.5067e-05 | 2.5067e-05 | 2.5067e-05 | 0.0 | 0.00 Modify | 0.062699 | 0.062699 | 0.062699 | 0.0 | 0.25 Other | | 0.005419 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093375432004, Press = 1.99376513156115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8417.8627 -8417.8627 -8497.0754 -8497.0754 306.5611 306.5611 23727.104 23727.104 555.81274 555.81274 49000 -8413.6438 -8413.6438 -8496.7426 -8496.7426 321.60077 321.60077 23728.171 23728.171 724.90913 724.90913 Loop time of 25.1687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.732 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.085 | 25.085 | 25.085 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 0.06 Output | 4.7038e-05 | 4.7038e-05 | 4.7038e-05 | 0.0 | 0.00 Modify | 0.062803 | 0.062803 | 0.062803 | 0.0 | 0.25 Other | | 0.00547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062402034449, Press = 1.56317757045427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8413.6438 -8413.6438 -8496.7426 -8496.7426 321.60077 321.60077 23728.171 23728.171 724.90913 724.90913 50000 -8418.1533 -8418.1533 -8496.4482 -8496.4482 303.00935 303.00935 23712.924 23712.924 1644.2213 1644.2213 Loop time of 25.1762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.720 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.093 | 25.093 | 25.093 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 0.06 Output | 2.4717e-05 | 2.4717e-05 | 2.4717e-05 | 0.0 | 0.00 Modify | 0.062719 | 0.062719 | 0.062719 | 0.0 | 0.25 Other | | 0.005468 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997095283862, Press = 1.03708266287489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8418.1533 -8418.1533 -8496.4482 -8496.4482 303.00935 303.00935 23712.924 23712.924 1644.2213 1644.2213 51000 -8414.5736 -8414.5736 -8494.7841 -8494.7841 310.42288 310.42288 23691.699 23691.699 3552.0619 3552.0619 Loop time of 25.1093 on 1 procs for 1000 steps with 2000 atoms Performance: 3.441 ns/day, 6.975 hours/ns, 39.826 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.026 | 25.026 | 25.026 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 0.06 Output | 4.6537e-05 | 4.6537e-05 | 4.6537e-05 | 0.0 | 0.00 Modify | 0.062741 | 0.062741 | 0.062741 | 0.0 | 0.25 Other | | 0.005457 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 23739.4270349933 LAMMPS calculation completed 6, Press = -1.0291407015835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8445.7837 -8445.7837 -8512.8597 -8512.8597 259.59134 259.59134 23661.515 23661.515 1761.9192 1761.9192 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 Loop time of 24.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.545 ns/day, 6.770 hours/ns, 41.030 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 | 24.29 | 24.29 | 24.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.06 Output | 7.6544e-05 | 7.6544e-05 | 7.6544e-05 | 0.0 | 0.00 Modify | 0.061683 | 0.061683 | 0.061683 | 0.0 | 0.25 Other | | 0.00541 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000454720996, Press = 0.611744651266984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 Loop time of 24.4506 on 1 procs for 1000 steps with 2000 atoms Performance: 3.534 ns/day, 6.792 hours/ns, 40.899 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 | 24.368 | 24.368 | 24.368 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 0.06 Output | 2.5789e-05 | 2.5789e-05 | 2.5789e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.25 Other | | 0.005444 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048106510183, Press = 0.407481778091239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 Loop time of 24.3888 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.775 hours/ns, 41.002 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 | 24.306 | 24.306 | 24.306 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.06 Output | 5.286e-05 | 5.286e-05 | 5.286e-05 | 0.0 | 0.00 Modify | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.25 Other | | 0.005471 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065099521048, Press = -0.698426768237146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 Loop time of 24.353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.548 ns/day, 6.765 hours/ns, 41.063 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 | 24.271 | 24.271 | 24.271 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 0.06 Output | 2.5969e-05 | 2.5969e-05 | 2.5969e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.25 Other | | 0.005448 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077202360715, Press = 0.697209679714502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 Loop time of 24.4044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.976 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 | 24.322 | 24.322 | 24.322 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.06 Output | 4.3502e-05 | 4.3502e-05 | 4.3502e-05 | 0.0 | 0.00 Modify | 0.061773 | 0.061773 | 0.061773 | 0.0 | 0.25 Other | | 0.005459 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059436214636, Press = -0.852863734750883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 Loop time of 24.4251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.941 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 | 24.343 | 24.343 | 24.343 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.06 Output | 2.676e-05 | 2.676e-05 | 2.676e-05 | 0.0 | 0.00 Modify | 0.061832 | 0.061832 | 0.061832 | 0.0 | 0.25 Other | | 0.005444 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02362997262, Press = 1.46552892436434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 Loop time of 24.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.943 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 | 24.342 | 24.342 | 24.342 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.06 Output | 2.617e-05 | 2.617e-05 | 2.617e-05 | 0.0 | 0.00 Modify | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.25 Other | | 0.005466 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.038099713394, Press = -0.659123352675043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 59000 -8445.9928 -8445.9928 -8511.9798 -8511.9798 255.37649 255.37649 23721.21 23721.21 -2333.1647 -2333.1647 Loop time of 24.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.781 hours/ns, 40.963 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 | 24.33 | 24.33 | 24.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 0.06 Output | 5.2919e-05 | 5.2919e-05 | 5.2919e-05 | 0.0 | 0.00 Modify | 0.061759 | 0.061759 | 0.061759 | 0.0 | 0.25 Other | | 0.005465 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 23687.390605941 LAMMPS calculation completed