LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.5528370 5.5528370 5.5528370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.528370 55.528370 55.528370) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.528370 55.528370 55.528370) create_atoms CPU = 0.012 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 171216.164908831 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_344019981553_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -33519.603 -33519.603 -33864.064 -33864.064 333.15 333.15 171216.16 171216.16 2148.9136 2148.9136 1000 -33116.236 -33116.236 -33472.495 -33472.495 344.56094 344.56094 172901.63 172901.63 -957.01503 -957.01503 Loop time of 140.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.020 hours/ns, 7.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.89 | 138.89 | 138.89 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.11 Output | 0.00026609 | 0.00026609 | 0.00026609 | 0.0 | 0.00 Modify | 1.2659 | 1.2659 | 1.2659 | 0.0 | 0.90 Other | | 0.1563 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -33116.236 -33116.236 -33472.495 -33472.495 344.56094 344.56094 172901.63 172901.63 -957.01503 -957.01503 2000 -33152.362 -33152.362 -33479.955 -33479.955 316.83621 316.83621 172536.34 172536.34 560.79467 560.79467 Loop time of 157.753 on 1 procs for 1000 steps with 8000 atoms Performance: 0.548 ns/day, 43.820 hours/ns, 6.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.93 | 155.93 | 155.93 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17783 | 0.17783 | 0.17783 | 0.0 | 0.11 Output | 0.00030125 | 0.00030125 | 0.00030125 | 0.0 | 0.00 Modify | 1.4779 | 1.4779 | 1.4779 | 0.0 | 0.94 Other | | 0.1719 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -33152.362 -33152.362 -33479.955 -33479.955 316.83621 316.83621 172536.34 172536.34 560.79467 560.79467 3000 -33129.955 -33129.955 -33472.161 -33472.161 330.96814 330.96814 172692.37 172692.37 -105.12405 -105.12405 Loop time of 166.253 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.181 hours/ns, 6.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.28 | 164.28 | 164.28 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.11 Output | 0.00026366 | 0.00026366 | 0.00026366 | 0.0 | 0.00 Modify | 1.6069 | 1.6069 | 1.6069 | 0.0 | 0.97 Other | | 0.182 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI raank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -33311.669 -33311.669 -33578.41 -33578.41 257.98124 257.98124 172333.29 172333.29 -199.94979 -199.94979 4000 -33324.214 -33324.214 -33585.844 -33585.844 253.03891 253.03891 172270.83 172270.83 101.51998 101.51998 Loop time of 166.231 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.175 hours/ns, 6.016 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.27 | 164.27 | 164.27 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 0.11 Output | 0.00029789 | 0.00029789 | 0.00029789 | 0.0 | 0.00 Modify | 1.5929 | 1.5929 | 1.5929 | 0.0 | 0.96 Other | | 0.1831 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -33324.214 -33324.214 -33585.844 -33585.844 253.03891 253.03891 172270.83 172270.83 101.51998 101.51998 5000 -33311.36 -33311.36 -33573 -33573 253.04862 253.04862 172349.25 172349.25 -171.41694 -171.41694 Loop time of 162.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.077 hours/ns, 6.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.37 | 160.37 | 160.37 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17771 | 0.17771 | 0.17771 | 0.0 | 0.11 Output | 0.00026103 | 0.00026103 | 0.00026103 | 0.0 | 0.00 Modify | 1.5474 | 1.5474 | 1.5474 | 0.0 | 0.95 Other | | 0.1796 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.230785826577, Press = 33.7857468275213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -33311.36 -33311.36 -33573 -33573 253.04862 253.04862 172349.25 172349.25 -171.41694 -171.41694 6000 -33322.861 -33322.861 -33586.661 -33586.661 255.13776 255.13776 172306.74 172306.74 -75.67339 -75.67339 Loop time of 163.028 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.285 hours/ns, 6.134 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.08 | 161.08 | 161.08 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.11 Output | 0.00022479 | 0.00022479 | 0.00022479 | 0.0 | 0.00 Modify | 1.5907 | 1.5907 | 1.5907 | 0.0 | 0.98 Other | | 0.178 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448158053881, Press = -5.75914353066763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -33322.861 -33322.861 -33586.661 -33586.661 255.13776 255.13776 172306.74 172306.74 -75.67339 -75.67339 7000 -33315.04 -33315.04 -33574.442 -33574.442 250.88432 250.88432 172191.67 172191.67 559.17964 559.17964 Loop time of 165.641 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 46.011 hours/ns, 6.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.66 | 163.66 | 163.66 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.11 Output | 0.00030816 | 0.00030816 | 0.00030816 | 0.0 | 0.00 Modify | 1.6226 | 1.6226 | 1.6226 | 0.0 | 0.98 Other | | 0.1808 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neigbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324559708125, Press = 2.13323322861548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -33135.997 -33135.997 -33485.11 -33485.11 337.64963 337.64963 172492.66 172492.66 804.12517 804.12517 8000 -33144.983 -33144.983 -33480.54 -33480.54 324.5381 324.5381 172826.36 172826.36 -837.16739 -837.16739 Loop time of 162.155 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.043 hours/ns, 6.167 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.11 Output | 0.00035463 | 0.00035463 | 0.00035463 | 0.0 | 0.00 Modify | 1.5822 | 1.5822 | 1.5822 | 0.0 | 0.98 Other | | 0.1769 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152031207783, Press = 2.64696353900494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -33144.983 -33144.983 -33480.54 -33480.54 324.5381 324.5381 172826.36 172826.36 -837.16739 -837.16739 9000 -33134.791 -33134.791 -33475.698 -33475.698 329.71331 329.71331 172549.9 172549.9 608.23815 608.23815 Loop time of 165.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.042 hours/ns, 6.033 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.76 | 163.76 | 163.76 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18514 | 0.18514 | 0.18514 | 0.0 | 0.11 Output | 0.0003181 | 0.0003181 | 0.0003181 | 0.0 | 0.00 Modify | 1.6284 | 1.6284 | 1.6284 | 0.0 | 0.98 Other | | 0.1805 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236413752904, Press = 0.424959880034668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -33134.791 -33134.791 -33475.698 -33475.698 329.71331 329.71331 172549.9 172549.9 608.23815 608.23815 10000 -33142.336 -33142.336 -33493.871 -33493.871 339.99145 339.99145 172672.03 172672.03 -185.14799 -185.14799 Loop time of 164.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.674 hours/ns, 6.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.46 | 162.46 | 162.46 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.11 Output | 0.00022851 | 0.00022851 | 0.00022851 | 0.0 | 0.00 Modify | 1.6048 | 1.6048 | 1.6048 | 0.0 | 0.98 Other | | 0.1789 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215748535283, Press = 2.24106635329021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -33142.336 -33142.336 -33493.871 -33493.871 339.99145 339.99145 172672.03 172672.03 -185.14799 -185.14799 11000 -33134.454 -33134.454 -33480.729 -33480.729 334.90374 334.90374 172634.38 172634.38 123.48401 123.48401 Loop time of 165.843 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.067 hours/ns, 6.030 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.86 | 163.86 | 163.86 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | | 0.18556 | 0.18556 | 0.18556 | 0.0 | 0.11 Output | 0.00035751 | 0.00035751 | 0.00035751 | 0.0 | 0.00 Modify | 1.6297 | 1.6297 | 1.6297 | 0.0 | 0.98 Other | | 0.1801 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.136690440694, Press = 0.629376654148223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -33272.046 -33272.046 -33554.332 -33554.332 273.01669 273.01669 172346.64 172346.64 238.43109 238.43109 12000 -33272.876 -33272.876 -33555.405 -33555.405 273.25158 273.25158 172315.28 172315.28 379.71536 379.71536 Loop time of 165.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.048 hours/ns, 6.032 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.77 | 163.77 | 163.77 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.11 Output | 0.0002259 | 0.0002259 | 0.0002259 | 0.0 | 0.00 Modify | 1.6402 | 1.6402 | 1.6402 | 0.0 | 0.99 Other | | 0.1797 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127343712705, Press = 0.263297709825542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -33272.876 -33272.876 -33555.405 -33555.405 273.25158 273.25158 172315.28 172315.28 379.71536 379.71536 13000 -33274.816 -33274.816 -33559.078 -33559.078 274.92745 274.92745 172292.31 172292.31 463.31214 463.31214 Loop time of 154.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.880 hours/ns, 6.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.55 | 152.55 | 152.55 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17688 | 0.17688 | 0.17688 | 0.0 | 0.11 Output | 0.0002219 | 0.0002219 | 0.0002219 | 0.0 | 0.00 Modify | 1.4777 | 1.4777 | 1.4777 | 0.0 | 0.96 Other | | 0.1687 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111553124446, Press = -0.35446300014374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -33274.816 -33274.816 -33559.078 -33559.078 274.92745 274.92745 172292.31 172292.31 463.31214 463.31214 14000 -33270.063 -33270.063 -33553.094 -33553.094 273.73663 273.73663 172291.77 172291.77 491.31564 491.31564 Loop time of 140.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.911 hours/ns, 7.139 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.46 | 138.46 | 138.46 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.12 Output | 0.00027305 | 0.00027305 | 0.00027305 | 0.0 | 0.00 Modify | 1.2986 | 1.2986 | 1.2986 | 0.0 | 0.93 Other | | 0.1551 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986671567965, Press = -0.891094937832489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -33270.063 -33270.063 -33553.094 -33553.094 273.73 313.84567 172543.71 172543.71 99.743622 99.743622 15000 -33177.951 -33177.951 -33507.352 -33507.352 318.58468 318.58468 172649.78 172649.78 -367.65945 -367.65945 Loop time of 162.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.082 hours/ns, 6.162 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.36 | 160.36 | 160.36 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17898 | 0.17898 | 0.17898 | 0.0 | 0.11 Output | 0.00022184 | 0.00022184 | 0.00022184 | 0.0 | 0.00 Modify | 1.5805 | 1.5805 | 1.5805 | 0.0 | 0.97 Other | | 0.1761 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089141258895, Press = 1.3587226975724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -33177.951 -33177.951 -33507.352 -33507.352 318.58468 318.58468 172649.78 172649.78 -367.65945 -367.65945 16000 -33181.611 -33181.611 -33504.269 -33504.269 312.06349 312.06349 172485.26 172485.26 406.56715 406.56715 Loop time of 139.922 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.867 hours/ns, 7.147 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.32 | 138.32 | 138.32 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.11 Output | 0.00026673 | 0.00026673 | 0.00026673 | 0.0 | 0.00 Modify | 1.2902 | 1.2902 | 1.2902 | 0.0 | 0.92 Other | | 0.1552 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096706203779, Press = 1.5298629511731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -33181.611 -33181.611 -33504.269 -33504.269 312.06349 312.06349 172485.26 172485.26 406.56715 406.56715 17000 -33191.243 -33191.243 -33515.506 -33515.506 313.61545 313.61545 172676.62 172676.62 -636.93994 -636.93994 Loop time of 145.701 on 1 procs for 1000 steps with 8000 atoms Performance: 0.593 ns/day, 40.472 hours/ns, 6.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144 | 144 | 144 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.11 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 1.371 | 1.371 | 1.371 | 0.0 | 0.94 Other | | 0.1622 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10516096264, Press = -1.22028216652739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -33191.243 -33191.243 -33515.506 -33515.506 313.61545 313.61545 172676.62 172676.62 -636.93994 -636.93994 18000 -33183.598 -33183.598 -33512.016 -33512.016 317.63393 317.63393 172608.31 172608.31 -187.15969 -187.15969 Loop time of 165.816 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.060 hours/ns, 6.031 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.82 | 163.82 | 163.82 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.11 Output | 0.0002649 | 0.0002649 | 0.0002649 | 0.0 | 0.00 Modify | 1.6305 | 1.6305 | 1.6305 | 0.0 | 0.98 Other | | 0.1829 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99313112428, Press = 3.09386208453028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -33183.598 -33183.598 -33512.016 -33512.016 317.63393 317.63393 172608.31 172608.31 -187.15969 -187.15969 19000 -33179.083 -33179.083 -33508.34 -33508.34 318.44469 318.44469 172472.1 172472.1 455.04868 455.04868 Loop time of 140.095 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.915 hours/ns, 7.138 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.48 | 138.48 | 138.48 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16358 | 0.16358 | 0.16358 | 0.0 | 0.12 Output | 0.00027391 | 0.00027391 | 0.00027391 | 0.0 | 0.00 Modify | 1.2955 | 1.2955 | 1.2955 | 0.0 | 0.92 Other | | 0.1578 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017790649625, Press = 0.263405212603215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -33179.083 -33179.083 -33508.34 -33508.34 318.44469 318.44469 172472.1 172472.1 455.04868 455.04868 20000 -33180.352 -33180.352 -33505.192 -33505.192 314.17291 314.17291 172669.35 172669.35 -465.55836 -465.55836 Loop time of 140.169 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.936 hours/ns, 7.134 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.55 | 138.55 | 138.55 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.12 Output | 0.00026836 | 0.00026836 | 0.00026836 | 0.0 | 0.00 Modify | 1.2964 | 1.2964 | 1.2964 | 0.0 | 0.92 Other | | 0.1564 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036226407953, Press = 0.597921144971838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -33180.352 -33180.352 -33505.192 -33505.192 314.17291 314.17291 172669.35 172669.35 -465.55836 -465.55836 21000 -33189.985 -33189.985 -33511.487 -33511.487 310.94424 310.94424 172467.26 172467.26 394.71304 394.71304 Loop time of 163.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.397 hours/ns, 6.119 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.47 | 161.47 | 161.47 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 0.11 Output | 0.00030967 | 0.00030967 | 0.00030967 | 0.0 | 0.00 Modify | 1.5995 | 1.5995 | 1.5995 | 0.0 | 0.98 Other | | 0.1806 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996899506406, Press = 1.57594701965204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -33189.985 -33189.985 -33511.487 -33511.487 310.94424 310.94424 172467.26 172467.26 394.71304 394.71304 22000 -33182.231 -33182.231 -33505.711 -33505.711 312.85749 312.85749 172621.62 172621.62 -237.6805 -237.6805 Loop time of 166.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.183 hours/ns, 6.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.27 | 164.27 | 164.27 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.11 Output | 0.0002224 | 0.0002224 | 0.0002224 | 0.0 | 0.00 Modify | 1.6287 | 1.6287 | 1.6287 | 0.0 | 0.98 Other | | 0.1807 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944805447833, Press = -0.857287389828929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -33182.231 -33182.231 -33505.711 -33505.711 312.85749 312.85749 172621.62 172621.62 -237.6805 -237.6805 23000 -33184.435 -33184.435 -33510.154 -33510.154 315.0239 315.0239 172650.94 172650.94 -475.72299 -475.72299 Loop time of 165.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 46.021 hours/ns, 6.036 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.69 | 163.69 | 163.69 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1849 | 0.1849 | 0.1849 | 0.0 | 0.11 Output | 0.00022385 | 0.00022385 | 0.00022385 | 0.0 | 0.00 Modify | 1.623 | 1.623 | 1.623 | 0.0 | 0.98 Other | | 0.1812 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925245406554, Press = 2.41494807699214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -33184.435 -33184.435 -33510.154 -33510.154 315.0239 315.0239 172650.94 172650.94 -475.72299 -475.72299 24000 -33188.507 -33188.507 -33508.541 -33508.541 309.52582 309.52582 172441.8 172441.8 582.44866 582.44866 Loop time of 165.268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.523 ns/day, 45.908 hours/ns, 6.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.28 | 163.28 | 163.28 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 0.11 Output | 0.00030944 | 0.00030944 | 0.00030944 | 0.0 | 0.00 Modify | 1.6211 | 1.6211 | 1.6211 | 0.0 | 0.98 Other | | 0.1819 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947876712913, Press = 0.580908081484254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -33188.507 -33188.507 -33508.541 -33508.541 309.52582 309.52582 172441.8 172441.8 582.44866 582.44866 25000 -33183.651 -33183.651 -33510.713 -33510.713 316.32296 316.32296 172633.05 172633.05 -338.82711 -338.82711 Loop time of 166.265 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.185 hours/ns, 6.014 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.26 | 164.26 | 164.26 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.11 Output | 0.0003057 | 0.0003057 | 0.0003057 | 0.0 | 0.00 Modify | 1.6354 | 1.6354 | 1.6354 | 0.0 | 0.98 Other | | 0.1822 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940845735569, Press = 0.12820263889038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -33183.651 -33183.651 -33510.713 -33510.713 316.32296 316.32296 172633.05 172633.05 -338.82711 -338.82711 26000 -33188.524 -33188.524 -33512.038 -33512.038 312.89036 312.89036 172531.29 172531.29 100.75131 100.75131 Loop time of 165.979 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.105 hours/ns, 6.025 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.01 | 164.01 | 164.01 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.11 Output | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 0.00 Modify | 1.5988 | 1.5988 | 1.5988 | 0.0 | 0.96 Other | | 0.1788 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873891667575, Press = 1.32025036382388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -33188.524 -33188.524 -33512.038 -33512.038 312.89036 312.89036 172531.29 172531.29 100.75131 100.75131 27000 -33183.812 -33183.812 -33508.078 -33508.078 313.61821 313.61821 172511.28 172511.28 212.27148 212.27148 Loop time of 166.293 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.193 hours/ns, 6.013 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.3 | 164.3 | 164.3 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18497 | 0.18497 | 0.18497 | 0.0 | 0.11 Output | 0.00022223 | 0.00022223 | 0.00022223 | 0.0 | 0.00 Modify | 1.6268 | 1.6268 | 1.6268 | 0.0 | 0.98 Other | | 0.1814 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891754833027, Press = -0.0521608655567969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -33183.812 -33183.812 -33508.078 -33508.078 313.61821 313.61821 172511.28 172511.28 212.27148 212.27148 28000 -33190.813 -33190.813 -33510.464 -33510.464 309.15475 309.15475 172703.19 172703.19 -753.41252 -753.41252 Loop time of 154.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.559 ns/day, 42.921 hours/ns, 6.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.68 | 152.68 | 152.68 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17873 | 0.17873 | 0.17873 | 0.0 | 0.12 Output | 0.0002671 | 0.0002671 | 0.0002671 | 0.0 | 0.00 Modify | 1.4871 | 1.4871 | 1.4871 | 0.0 | 0.96 Other | | 0.1717 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846385239799, Press = 0.856723785395332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -33190.813 -33190.813 -33510.464 -33510.464 309.15475 309.15475 172703.19 172703.19 -753.41252 -753.41252 29000 -33180.832 -33180.832 -33504.413 -33504.413 312.95542 312.95542 172227.62 172227.62 1636.6566 1636.6566 Loop time of 140.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.894 hours/ns, 7.142 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.4 | 138.4 | 138.4 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.12 Output | 0.00026791 | 0.00026791 | 0.00026791 | 0.0 | 0.00 Modify | 1.2976 | 1.2976 | 1.2976 | 0.0 | 0.93 Other | | 0.1576 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886276428185, Press = 1.13708212508991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -33180.832 -33180.832 -33504.413 -33504.413 312.95542 312.95542 172227.62 172227.62 1636.6566 1636.6566 30000 -33188.18 -33188.18 -33505.549 -33505.549 306.94746 306.94746 172664.51 172664.51 -517.45955 -517.45955 Loop time of 139.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.863 hours/ns, 7.148 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.29 | 138.29 | 138.29 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 0.12 Output | 0.00022132 | 0.00022132 | 0.00022132 | 0.0 | 0.00 Modify | 1.2955 | 1.2955 | 1.2955 | 0.0 | 0.93 Other | | 0.1582 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938479981015, Press = -0.245385734313816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -33188.18 -33188.18 -33505.549 -33505.549 306.94746 306.94746 172664.51 172664.51 -517.45955 -517.45955 31000 -33174.966 -33174.966 -33506.949 -33506.949 321.08153 321.08153 172605.19 172605.19 -126.47134 -126.47134 Loop time of 165.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 45.985 hours/ns, 6.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.55 | 163.55 | 163.55 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18613 | 0.18613 | 0.18613 | 0.0 | 0.11 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 1.6279 | 1.6279 | 1.6279 | 0.0 | 0.98 Other | | 0.1817 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981196956462, Press = 1.13167056158861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -33174.966 -33174.966 -33506.949 -33506.949 321.08153 321.08153 172605.19 172605.19 -126.47134 -126.47134 32000 -33187.363 -33187.363 -33509.552 -33509.552 311.60988 311.60988 172500.31 172500.31 267.52627 267.52627 Loop time of 154.956 on 1 procs for 1000 steps with 8000 atoms Performance: 0.558 ns/day, 43.043 hours/ns, 6.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.12 | 153.12 | 153.12 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.11 Output | 0.00022196 | 0.00022196 | 0.00022196 | 0.0 | 0.00 Modify | 1.4913 | 1.4913 | 1.4913 | 0.0 | 0.96 Other | | 0.1714 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017061682851, Press = 0.272834345482413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -33187.363 -33187.363 -33509.552 -33509.552 311.60988 311.60988 172500.31 172500.31 267.52627 267.52627 33000 -33177.002 -33177.002 -33501.528 -33501.528 313.86964 313.86964 172691.62 172691.62 -548.52956 -548.52956 Loop time of 141.461 on 1 procs for 1000 steps with 8000 atoms Performance: 0.611 ns/day, 39.295 hours/ns, 7.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.83 | 139.83 | 139.83 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.11 Output | 0.00031278 | 0.00031278 | 0.00031278 | 0.0 | 0.00 Modify | 1.3147 | 1.3147 | 1.3147 | 0.0 | 0.93 Other | | 0.1591 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061294317033, Press = 0.570858291324464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -33177.002 -33177.002 -33501.528 -33501.528 313.86964 313.86964 172691.62 172691.62 -548.52956 -548.52956 34000 -33189.14 -33189.14 -33508.031 -33508.031 308.41963 308.41963 172404.58 172404.58 766.55223 766.55223 Loop time of 165.766 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.046 hours/ns, 6.033 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.75 | 163.75 | 163.75 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 0.11 Output | 0.00031421 | 0.00031421 | 0.00031421 | 0.0 | 0.00 Modify | 1.6458 | 1.6458 | 1.6458 | 0.0 | 0.99 Other | | 0.182 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081678999562, Press = 1.22334215918375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -33189.14 -33189.14 -33508.031 -33508.031 308.41963 308.41963 172404.58 172404.58 766.55223 766.55223 35000 -33186.81 -33186.81 -33509.057 -33509.057 311.66464 311.66464 172607.71 172607.71 -273.17597 -273.17597 Loop time of 152.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.565 ns/day, 42.462 hours/ns, 6.542 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.07 | 151.07 | 151.07 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17098 | 0.17098 | 0.17098 | 0.0 | 0.11 Output | 0.00022206 | 0.00022206 | 0.00022206 | 0.0 | 0.00 Modify | 1.4557 | 1.4557 | 1.4557 | 0.0 | 0.95 Other | | 0.1687 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096961269076, Press = -0.586440738988345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -33186.81 -33186.81 -33509.057 -33509.057 311.66464 311.66464 172607.71 172607.71 -273.17597 -273.17597 36000 -33181.901 -33181.901 -33509.651 -33509.651 316.98823 316.98823 172613.92 172613.92 -226.09233 -226.09233 Loop time of 139.873 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.854 hours/ns, 7.149 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.26 | 138.26 | 138.26 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.11 Output | 0.0002222 | 0.0002222 | 0.0002222 | 0.0 | 0.00 Modify | 1.2974 | 1.2974 | 1.2974 | 0.0 | 0.93 Other | | 0.1587 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.118356324254, Press = 1.05407893000222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -33181.901 -33181.901 -33509.651 -33509.651 316.98823 316.98823 172613.92 172613.92 -226.09233 -226.09233 37000 -33187.242 -33187.242 -33509.659 -33509.659 311.83022 311.83022 172476.9 172476.9 377.551 377.551 Loop time of 163.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.326 hours/ns, 6.128 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.21 | 161.21 | 161.21 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.11 Output | 0.00027385 | 0.00027385 | 0.00027385 | 0.0 | 0.00 Modify | 1.6008 | 1.6008 | 1.6008 | 0.0 | 0.98 Other | | 0.1804 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11661741866, Press = 0.213743065693304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -33187.242 -33187.242 -33509.659 -33509.659 311.83022 311.83022 172476.9 172476.9 377.551 377.551 38000 -33172.573 -33172.573 -33502.591 -33502.591 319.18156 319.18156 172699.57 172699.57 -548.84759 -548.84759 Loop time of 160.597 on 1 procs for 1000 steps with 8000 atoms Performance: 0.538 ns/day, 44.610 hours/ns, 6.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.66 | 158.66 | 158.66 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.11 Output | 0.00031158 | 0.00031158 | 0.00031158 | 0.0 | 0.00 Modify | 1.5689 | 1.5689 | 1.5689 | 0.0 | 0.98 Other | | 0.1802 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15934789129, Press = 0.419361018701329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -33172.573 -33172.573 -33502.591 -33502.591 319.18156 319.18156 172699.57 172699.57 -548.84759 -548.84759 39000 -33185.664 -33185.664 -33511.095 -33511.095 314.74483 314.74483 172418.76 172418.76 669.15278 669.15278 Loop time of 153.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.565 ns/day, 42.508 hours/ns, 6.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.22 | 151.22 | 151.22 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17317 | 0.17317 | 0.17317 | 0.0 | 0.11 Output | 0.00022009 | 0.00022009 | 0.00022009 | 0.0 | 0.00 Modify | 1.4644 | 1.4644 | 1.4644 | 0.0 | 0.96 Other | | 0.1692 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187317004386, Press = 0.928775402392937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -33185.664 -33185.664 -33511.095 -33511.095 314.74483 314.74483 172418.76 172418.76 669.15278 669.15278 40000 -33175.529 -33175.529 -33501.683 -33501.683 315.44436 315.44436 172628.28 172628.28 -231.11156 -231.11156 Loop time of 162.452 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.125 hours/ns, 6.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.51 | 160.51 | 160.51 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.11 Output | 0.00031896 | 0.00031896 | 0.00031896 | 0.0 | 0.00 Modify | 1.5763 | 1.5763 | 1.5763 | 0.0 | 0.97 Other | | 0.1767 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210124743324, Press = -0.572416623685497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -33175.529 -33175.529 -33501.683 -33501.683 315.44436 315.44436 172628.28 172628.28 -231.11156 -231.11156 41000 -33182.153 -33182.153 -33503.526 -33503.526 310.82037 310.82037 172621.76 172621.76 -208.38177 -208.38177 Loop time of 165.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.523 ns/day, 45.871 hours/ns, 6.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.16 | 163.16 | 163.16 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 0.11 Output | 0.0002281 | 0.0002281 | 0.0002281 | 0.0 | 0.00 Modify | 1.6077 | 1.6077 | 1.6077 | 0.0 | 0.97 Other | | 0.1787 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207441891568, Press = 0.913074044784268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -33182.153 -33182.153 -33503.526 -33503.526 310.82037 310.82037 172621.76 172621.76 -208.38177 -208.38177 42000 -33186.466 -33186.466 -33512.181 -33512.181 315.01976 315.01976 172455.98 172455.98 497.7588 497.7588 Loop time of 139.885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.618 ns/day, 38.857 hours/ns, 7.149 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.27 | 138.27 | 138.27 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.12 Output | 0.00027097 | 0.00027097 | 0.00027097 | 0.0 | 0.00 Modify | 1.2923 | 1.2923 | 1.2923 | 0.0 | 0.92 Other | | 0.1571 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.228651984949, Press = 0.253101962788053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -33186.466 -33186.466 -33512.181 -33512.181 315.01976 315.01976 172455.98 172455.98 497.7588 497.7588 43000 -33182.878 -33182.878 -33506.857 -33506.857 313.34117 313.34117 172647.17 172647.17 -374.4307 -374.4307 Loop time of 164.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.710 hours/ns, 6.077 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.59 | 162.59 | 162.59 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18575 | 0.18575 | 0.18575 | 0.0 | 0.11 Output | 0.00027272 | 0.00027272 | 0.00027272 | 0.0 | 0.00 Modify | 1.5976 | 1.5976 | 1.5976 | 0.0 | 0.97 Other | | 0.179 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235054434209, Press = 0.395403567781838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -33182.878 -33182.878 -33506.857 -33506.857 313.34117 313.34117 172647.17 172647.17 -374.4307 -374.4307 44000 -33187.129 -33187.129 -33506 -33506 308.40027 308.40027 172518.81 172518.81 209.77774 209.77774 Loop time of 148.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.309 hours/ns, 6.724 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.96 | 146.96 | 146.96 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.11 Output | 0.00022639 | 0.00022639 | 0.00022639 | 0.0 | 0.00 Modify | 1.4151 | 1.4151 | 1.4151 | 0.0 | 0.95 Other | | 0.1653 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241972775395, Press = 0.760957288954894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -33187.129 -33187.129 -33506 -33506 308.40027 308.40027 172518.81 172518.81 209.77774 209.77774 45000 -33184.03 -33184.03 -33509.562 -33509.562 314.84313 314.84313 172561.91 172561.91 30.343028 30.343028 Loop time of 146.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.771 hours/ns, 6.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.06 | 145.06 | 145.06 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.11 Output | 0.00021961 | 0.00021961 | 0.00021961 | 0.0 | 0.00 Modify | 1.3852 | 1.3852 | 1.3852 | 0.0 | 0.94 Other | | 0.1648 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 172562.687603618 LAMMPS calculation completed