LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9611745232 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_663355627503_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5372 3959.5372 1000 -17465.592 -17465.592 -17628.565 -17628.565 315.28243 315.28243 44133.456 44133.456 1572.9195 1572.9195 Loop time of 416.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.816 hours/ns, 2.398 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 | 415.96 | 415.96 | 415.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.04 Output | 0.0002246 | 0.0002246 | 0.0002246 | 0.0 | 0.00 Modify | 0.72652 | 0.72652 | 0.72652 | 0.0 | 0.17 Other | | 0.1017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.592 -17465.592 -17628.565 -17628.565 315.28243 315.28243 44133.456 44133.456 1572.9195 1572.9195 2000 -17475.366 -17475.366 -17638.313 -17638.313 315.23109 315.23109 44150.895 44150.895 -32.653545 -32.653545 Loop time of 431.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.803 hours/ns, 2.319 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 | 430.19 | 430.19 | 430.19 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1727 | 0.1727 | 0.1727 | 0.0 | 0.04 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.81958 | 0.81958 | 0.81958 | 0.0 | 0.19 Other | | 0.1091 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 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: 541298.0 ave 541298 max 541298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541298 Ave neighs/atom = 135.32450 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.366 -17475.366 -17638.313 -17638.313 315.23109 315.23109 44150.895 44150.895 -32.653545 -32.653545 3000 -17474.453 -17474.453 -17634.796 -17634.796 310.19533 310.19533 44159.5 44159.5 -131.92175 -131.92175 Loop time of 381.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 105.965 hours/ns, 2.621 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 | 380.55 | 380.55 | 380.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.04 Output | 0.00021909 | 0.00021909 | 0.00021909 | 0.0 | 0.00 Modify | 0.66762 | 0.66762 | 0.66762 | 0.0 | 0.18 Other | | 0.09764 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160.00 ave 6160 max 6160 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: 540978.0 ave 540978 max 540978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540978 Ave neighs/atom = 135.24450 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.469 -17495.469 -17646.81 -17646.81 292.77988 292.77988 44116.673 44116.673 235.90424 235.90424 4000 -17493.172 -17493.172 -17646.043 -17646.043 295.73855 295.73855 44136.783 44136.783 -473.23164 -473.23164 Loop time of 434.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.777 hours/ns, 2.300 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 | 433.74 | 433.74 | 433.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.04 Output | 0.00028091 | 0.00028091 | 0.00028091 | 0.0 | 0.00 Modify | 0.78593 | 0.78593 | 0.78593 | 0.0 | 0.18 Other | | 0.1049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 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: 541126.0 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.28150 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.172 -17493.172 -17646.043 -17646.043 295.73855 295.73855 44136.783 44136.783 -473.23164 -473.23164 5000 -17497.998 -17497.998 -17650.24 -17650.24 294.52206 294.52206 44132.523 44132.523 -767.87942 -767.87942 Loop time of 433.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.372 hours/ns, 2.308 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 | 432.26 | 432.26 | 432.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.04 Output | 0.00018232 | 0.00018232 | 0.00018232 | 0.0 | 0.00 Modify | 0.80237 | 0.80237 | 0.80237 | 0.0 | 0.19 Other | | 0.1064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 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: 541110.0 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.27750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.295148062943, Press = 346.173160248603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.998 -17497.998 -17650.24 -17650.24 294.52206 294.52206 44132.523 44132.523 -767.87942 -767.87942 6000 -17492.32 -17492.32 -17644.702 -17644.702 294.79184 294.79184 44169.255 44169.255 -1740.6785 -1740.6785 Loop time of 429.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.251 hours/ns, 2.329 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 | 428.24 | 428.24 | 428.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.04 Output | 0.00017911 | 0.00017911 | 0.00017911 | 0.0 | 0.00 Modify | 0.7907 | 0.7907 | 0.7907 | 0.0 | 0.18 Other | | 0.1032 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 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: 541126.0 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.28150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714115830436, Press = 21.3565123088513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.32 -17492.32 -17644.702 -17644.702 294.79184 294.79184 44169.255 44169.255 -1740.6785 -1740.6785 7000 -17498.285 -17498.285 -17652.738 -17652.738 298.79937 298.79937 44178.88 44178.88 -2789.7999 -2789.7999 Loop time of 435.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.862 hours/ns, 2.298 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 | 434.01 | 434.01 | 434.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.04 Output | 0.00022601 | 0.00022601 | 0.00022601 | 0.0 | 0.00 Modify | 0.81895 | 0.81895 | 0.81895 | 0.0 | 0.19 Other | | 0.1053 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159.00 ave 6159 max 6159 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: 540896.0 ave 540896 max 540896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540896 Ave neighs/atom = 135.22400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003679186476, Press = -12.9941405330018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17498.285 -17498.285 -17652.738 -17652.738 298.79937 298.79937 44178.88 44178.88 -2789.7999 -2789.7999 8000 -17494.277 -17494.277 -17649.014 -17649.014 299.34904 299.34904 44145.566 44145.566 -1130.3577 -1130.3577 Loop time of 435.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.840 hours/ns, 2.299 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 | 433.91 | 433.91 | 433.91 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.04 Output | 0.00018111 | 0.00018111 | 0.00018111 | 0.0 | 0.00 Modify | 0.83458 | 0.83458 | 0.83458 | 0.0 | 0.19 Other | | 0.1071 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079.00 ave 6079 max 6079 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: 540720.0 ave 540720 max 540720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540720 Ave neighs/atom = 135.18000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925991324895, Press = -11.7927504678851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.277 -17494.277 -17649.014 -17649.014 299.34904 299.34904 44145.566 44145.566 -1130.3577 -1130.3577 9000 -17498.257 -17498.257 -17647.393 -17647.393 288.51344 288.51344 44108.38 44108.38 509.43022 509.43022 Loop time of 429.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.340 hours/ns, 2.328 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 | 428.54 | 428.54 | 428.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17003 | 0.17003 | 0.17003 | 0.0 | 0.04 Output | 0.00017843 | 0.00017843 | 0.00017843 | 0.0 | 0.00 Modify | 0.80736 | 0.80736 | 0.80736 | 0.0 | 0.19 Other | | 0.1046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161.00 ave 6161 max 6161 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: 540876.0 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.21900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.563292444283, Press = -3.10732650727816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17498.257 -17498.257 -17647.393 -17647.393 288.51344 288.51344 44108.38 44108.38 509.43022 509.43022 10000 -17496.59 -17496.59 -17647.732 -17647.732 292.39455 292.39455 44106.163 44106.163 610.49141 610.49141 Loop time of 430.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.523 hours/ns, 2.324 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 | 429.19 | 429.19 | 429.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.04 Output | 0.00017574 | 0.00017574 | 0.00017574 | 0.0 | 0.00 Modify | 0.81609 | 0.81609 | 0.81609 | 0.0 | 0.19 Other | | 0.105 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058.00 ave 6058 max 6058 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: 541092.0 ave 541092 max 541092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541092 Ave neighs/atom = 135.27300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849036355188, Press = 1.28725172121813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17496.59 -17496.59 -17647.732 -17647.732 292.39455 292.39455 44106.163 44106.163 610.49141 610.49141 11000 -17490.219 -17490.219 -17644.804 -17644.804 299.05575 299.05575 44106.231 44106.231 944.31546 944.31546 Loop time of 384.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.869 hours/ns, 2.599 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 | 383.78 | 383.78 | 383.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.04 Output | 0.00018143 | 0.00018143 | 0.00018143 | 0.0 | 0.00 Modify | 0.69816 | 0.69816 | 0.69816 | 0.0 | Other | | 0.09826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6199.00 ave 6199 max 6199 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: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82476437593, Press = -0.291156500329596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17469.451 -17469.451 -17632.17 -17632.17 314.79099 314.79099 44142.573 44142.573 904.49073 904.49073 12000 -17476.089 -17476.089 -17636.024 -17636.024 309.40502 309.40502 44132.477 44132.477 864.21899 864.21899 Loop time of 417.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.850 hours/ns, 2.398 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 | 416.01 | 416.01 | 416.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.04 Output | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.00 Modify | 0.78442 | 0.78442 | 0.78442 | 0.0 | 0.19 Other | | 0.1046 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110.00 ave 6110 max 6110 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: 541188.0 ave 541188 max 541188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541188 Ave neighs/atom = 135.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05948729453, Press = -4.61684889010203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17476.089 -17476.089 -17636.024 -17636.024 309.40502 309.40502 44132.477 44132.477 864.21899 864.21899 13000 -17474.192 -17474.192 -17637.939 -17637.939 316.77969 316.77969 44180.901 44180.901 -1203.7847 -1203.7847 Loop time of 430.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.688 hours/ns, 2.321 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 | 429.77 | 429.77 | 429.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.04 Output | 0.00025307 | 0.00025307 | 0.00025307 | 0.0 | 0.00 Modify | 0.82702 | 0.82702 | 0.82702 | 0.0 | 0.19 Other | | 0.1053 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 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: 541220.0 ave 541220 max 541220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541220 Ave neighs/atom = 135.30500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079433380026, Press = -10.837408670549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17474.192 -17474.192 -17637.939 -17637.939 316.77969 316.77969 44180.901 44180.901 -1203.7847 -1203.7847 14000 -17476.007 -17476.007 -17635.053 -17635.053 307.6855 307.6855 44194.87 44194.87 -1631.1535 -1631.1535 Loop time of 402.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.718 hours/ns, 2.486 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 | 401.18 | 401.18 | 401.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.04 Output | 0.00025094 | 0.00025094 | 0.00025094 | 0.0 | 0.00 Modify | 0.74742 | 0.74742 | 0.74742 | 0.0 | 0.19 Other | | 0.1002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 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: 540984.0 ave 540984 max 540984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540984 Ave neighs/atom = 135.24600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839580692602, Press = -2.33393165623104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.007 -17476.007 -17635.053 -17635.053 307.6855 307.6855 44194.87 44194.87 -1631.1535 -1631.1535 15000 -17474.407 -17474.407 -17637.168 -17637.168 314.87165 314.87165 44184.726 44184.726 -1292.2265 -1292.2265 Loop time of 430.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.642 hours/ns, 2.322 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 | 429.61 | 429.61 | 429.61 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17119 | 0.17119 | 0.17119 | 0.0 | 0.04 Output | 0.0002279 | 0.0002279 | 0.0002279 | 0.0 | 0.00 Modify | 0.82698 | 0.82698 | 0.82698 | 0.0 | 0.19 Other | | 0.1073 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141.00 ave 6141 max 6141 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: 541070.0 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.26750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855934230841, Press = 0.876880196374825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17474.407 -17474.407 -17637.168 -17637.168 314.87165 314.87165 44184.726 44184.726 -1292.2265 -1292.2265 16000 -17477.942 -17477.942 -17638.88 -17638.88 311.34439 311.34439 44166.174 44166.174 -735.03963 -735.03963 Loop time of 431.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.870 hours/ns, 2.317 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 | 430.4 | 430.4 | 430.4 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.04 Output | 0.0002258 | 0.0002258 | 0.0002258 | 0.0 | 0.00 Modify | 0.84841 | 0.84841 | 0.84841 | 0.0 | 0.20 Other | | 0.1084 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129.00 ave 6129 max 6129 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: 541014.0 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.25350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.682012342086, Press = 1.92430793321473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17477.942 -17477.942 -17638.88 -17638.88 311.34439 311.34439 44166.174 44166.174 -735.03963 -735.03963 17000 -17476.396 -17476.396 -17637.224 -17637.224 311.13385 311.13385 44171.223 44171.223 -823.08483 -823.08483 Loop time of 431.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.750 hours/ns, 2.320 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 | 429.97 | 429.97 | 429.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1739 | 0.1739 | 0.1739 | 0.0 | 0.04 Output | 0.00022877 | 0.00022877 | 0.00022877 | 0.0 | 0.00 Modify | 0.85047 | 0.85047 | 0.85047 | 0.0 | 0.20 Other | | 0.109 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 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: 541006.0 ave 541006 max 541006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541006 Ave neighs/atom = 135.25150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.761275165752, Press = 2.73345325551623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.396 -17476.396 -17637.224 -17637.224 311.13385 311.13385 44171.223 44171.223 -823.08483 -823.08483 18000 -17475.018 -17475.018 -17638.903 -17638.903 317.04633 317.04633 44149.418 44149.418 87.283491 87.283491 Loop time of 382.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.326 hours/ns, 2.613 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 | 381.82 | 381.82 | 381.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.04 Output | 0.00022063 | 0.00022063 | 0.00022063 | 0.0 | 0.00 Modify | 0.69539 | 0.69539 | 0.69539 | 0.0 | 0.18 Other | | 0.09827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150.00 ave 6150 max 6150 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: 541044.0 ave 541044 max 541044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541044 Ave neighs/atom = 135.26100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868470239673, Press = 6.67565819586803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17475.018 -17475.018 -17638.903 -17638.903 317.04633 317.04633 44149.418 44149.418 87.283491 87.283491 19000 -17475.67 -17475.67 -17638.097 -17638.097 314.22594 314.22594 44116.969 44116.969 1501.3717 1501.3717 Loop time of 402.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.790 hours/ns, 2.485 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 | 401.43 | 401.43 | 401.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.04 Output | 0.00017659 | 0.00017659 | 0.00017659 | 0.0 | 0.00 Modify | 0.74967 | 0.74967 | 0.74967 | 0.0 | 0.19 Other | | 0.1023 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 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: 540958.0 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.23950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.985242686296, Press = 4.74878594369243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17475.67 -17475.67 -17638.097 -17638.097 314.22594 314.22594 44116.969 44116.969 1501.3717 1501.3717 20000 -17467.913 -17467.913 -17631.181 -17631.181 315.85354 315.85354 44124.954 44124.954 1733.0971 1733.0971 Loop time of 417.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.990 hours/ns, 2.395 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 | 416.5 | 416.5 | 416.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.04 Output | 0.00027167 | 0.00027167 | 0.00027167 | 0.0 | 0.00 Modify | 0.79172 | 0.79172 | 0.79172 | 0.0 | 0.19 Other | | 0.1069 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178.00 ave 6178 max 6178 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: 541162.0 ave 541162 max 541162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541162 Ave neighs/atom = 135.29050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031093422179, Press = 2.72573237250549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17467.913 -17467.913 -17631.181 -17631.181 315.85354 315.85354 44124.954 44124.954 1733.0971 1733.0971 21000 -17476.554 -17476.554 -17635.479 -17635.479 307.45121 307.45121 44133.632 44133.632 870.16654 870.16654 Loop time of 412.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.468 hours/ns, 2.427 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 | 411.02 | 411.02 | 411.02 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.04 Output | 0.00024564 | 0.00024564 | 0.00024564 | 0.0 | 0.00 Modify | 0.78868 | 0.78868 | 0.78868 | 0.0 | 0.19 Other | | 0.1064 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127.00 ave 6127 max 6127 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: 541254.0 ave 541254 max 541254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541254 Ave neighs/atom = 135.31350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124032083188, Press = 0.29957181326093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17476.554 -17476.554 -17635.479 -17635.479 307.45121 307.45121 44133.632 44133.632 870.16654 870.16654 22000 -17478.324 -17478.324 -17639.379 -17639.379 311.57226 311.57226 44145.211 44145.211 55.008501 55.008501 Loop time of 427.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.619 hours/ns, 2.342 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 | 425.93 | 425.93 | 425.93 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.04 Output | 0.00021926 | 0.00021926 | 0.00021926 | 0.0 | 0.00 Modify | 0.81599 | 0.81599 | 0.81599 | 0.0 | 0.19 Other | | 0.1072 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145.00 ave 6145 max 6145 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: 541166.0 ave 541166 max max 541188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541188 Ave neighs/atom = 135.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352688840075, Press = -4.62801898964738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17448.628 -17448.628 -17620.671 -17620.671 332.82701 332.82701 44193.542 44193.542 239.46483 239.46483 23000 -17453.903 -17453.903 -17624.544 -17624.544 330.11645 330.11645 44285.728 44285.728 -3964.5853 -3964.5853 Loop time of 426.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.549 hours/ns, 2.343 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 | 425.67 | 425.67 | 425.67 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17266 | 0.17266 | 0.17266 | 0.0 | 0.04 Output | 0.0002073 | 0.0002073 | 0.0002073 | 0.0 | 0.00 Modify | 0.83016 | 0.83016 | 0.83016 | 0.0 | 0.19 Other | | 0.1083 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116.00 ave 6116 max 6116 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: 541178.0 ave 541178 max 541178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541178 Ave neighs/atom = 135.29450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350375394008, Press = 0.519131214032064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17453.903 -17453.903 -17624.544 -17624.544 330.11645 330.11645 44285.728 44285.728 -3964.5853 -3964.5853 24000 -17450.831 -17450.831 -17626.474 -17626.474 339.79227 339.79227 44167.978 44167.978 768.41087 768.41087 Loop time of 430.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.558 hours/ns, 2.323 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 | 429.29 | 429.29 | 429.29 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1744 | 0.1744 | 0.1744 | 0.0 | 0.04 Output | 0.00017757 | 0.00017757 | 0.00017757 | 0.0 | 0.00 Modify | 0.84072 | 0.84072 | 0.84072 | 0.0 | 0.20 Other | | 0.1084 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 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: 540830.0 ave 540830 max 540830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540830 Ave neighs/atom = 135.20750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285995187702, Press = 2.59271385651725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.831 -17450.831 -17626.474 -17626.474 339.79227 339.79227 44167.978 44167.978 768.41087 768.41087 25000 -17459.204 -17459.204 -17630.601 -17630.601 331.57874 331.57874 44145.636 44145.636 1086.2836 1086.2836 Loop time of 426.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.348 hours/ns, 2.347 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 | 424.95 | 424.95 | 424.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.04 Output | 0.00033864 | 0.00033864 | 0.00033864 | 0.0 | 0.00 Modify | 0.82757 | 0.82757 | 0.82757 | 0.0 | 0.19 Other | | 0.1069 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 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: 541306.0 ave 541306 max 541306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541306 Ave neighs/atom = 135.32650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19545369118, Press = -1.44642137188103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17459.204 -17459.204 -17630.601 -17630.601 331.57874 331.57874 44145.636 44145.636 1086.2836 1086.2836 26000 -17451.866 -17451.866 -17626.775 -17626.775 338.37308 338.37308 44214.735 44214.735 -1272.3807 -1272.3807 Loop time of 430.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.528 hours/ns, 2.324 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 | 429.18 | 429.18 | 429.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17444 | 0.17444 | 0.17444 | 0.0 | 0.04 Output | 0.00018109 | 0.00018109 | 0.00018109 | 0.0 | 0.00 Modify | 0.84184 | 0.84184 | 0.84184 | 0.0 | 0.20 Other | | 0.1072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 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: 541342.0 ave 541342 max 541342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541342 Ave neighs/atom = 135.33550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153815757969, Press = -2.22507813196819 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17451.866 -17451.866 -17626.775 -17626.775 338.37308 338.37308 44214.735 44214.735 -1272.3807 -1272.3807 27000 -17446.686 -17446.686 -17624.92 -17624.92 344.80533 344.80533 44217.424 44217.424 -1097.4721 -1097.4721 Loop time of 429.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.314 hours/ns, 2.328 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 | 428.41 | 428.41 | 428.41 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.04 Output | 0.00022894 | 0.00022894 | 0.00022894 | 0.0 | 0.00 Modify | 0.83519 | 0.83519 | 0.83519 | 0.0 | 0.19 Other | | 0.1065 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127.00 ave 6127 max 6127 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: 541100.0 ave 541100 max 541100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541100 Ave neighs/atom = 135.27500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137309822351, Press = 0.320397033018416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17446.686 -17446.686 -17624.92 -17624.92 344.80533 344.80533 44217.424 44217.424 -1097.4721 -1097.4721 28000 -17453.939 -17453.939 -17627.945 -17627.945 336.6271 336.6271 44138.278 44138.278 1808.5297 1808.5297 Loop time of 392.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.011 hours/ns, 2.548 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 | 391.44 | 391.44 | 391.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.04 Output | 0.00018016 | 0.00018016 | 0.00018016 | 0.0 | 0.00 Modify | 0.73693 | 0.73693 | 0.73693 | 0.0 | 0.19 Other | | 0.0998 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 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: 541020.0 ave 541020 max 541020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541020 Ave neighs/atom = 135.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204084322349, Press = 0.218511153711237 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17453.939 -17453.939 -17627.945 -17627.945 336.6271 336.6271 44138.278 44138.278 1808.5297 1808.5297 29000 -17447.385 -17447.385 -17620.354 -17620.354 334.6195 334.6195 44195.204 44195.204 167.2185 167.2185 Loop time of 412.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.711 hours/ns, 2.422 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 | 411.89 | 411.89 | 411.89 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 0.04 Output | 0.00017958 | 0.00017958 | 0.00017958 | 0.0 | 0.00 Modify | 0.79456 | 0.79456 | 0.79456 | 0.0 | 0.19 Other | | 0.1054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 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: 541484.0 ave 541484 max 541484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541484 Ave neighs/atom = 135.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282554379381, Press = -4.68761288922627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17447.385 -17447.385 -17620.354 -17620.354 334.6195 334.6195 44137.535 44137.535 -553.68869 -553.68869 30000 -17489.702 -17489.702 -17643.247 -17643.247 297.04226 297.04226 44148.976 44148.976 -678.56972 -678.56972 Loop time of 407.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.266 hours/ns, 2.452 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 | 406.71 | 406.71 | 406.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.04 Output | 0.00018058 | 0.00018058 | 0.00018058 | 0.0 | 0.00 Modify | 0.77537 | 0.77537 | 0.77537 | 0.0 | 0.19 Other | | 0.1033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116.00 ave 6116 max 6116 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: 540896.0 ave 540896 max 540896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540896 Ave neighs/atom = 135.22400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344538421852, Press = -0.354983504647402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17489.702 -17489.702 -17643.247 -17643.247 297.04226 297.04226 44148.976 44148.976 -678.56972 -678.56972 31000 -17495.577 -17495.577 -17645.311 -17645.311 289.66961 289.66961 44120.047 44120.047 217.94652 217.94652 Loop time of 431.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.893 hours/ns, 2.317 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 | 430.52 | 430.52 | 430.52 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.04 Output | 0.00018046 | 0.00018046 | 0.00018046 | 0.0 | 0.00 Modify | 0.82113 | 0.82113 | 0.82113 | 0.0 | 0.19 Other | | 0.1051 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 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: 540974.0 ave 540974 max 540974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540974 Ave neighs/atom = 135.24350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367864978945, Press = -0.658189015163167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17495.577 -17495.577 -17645.311 -17645.311 289.66961 289.66961 44120.047 44120.047 217.94652 217.94652 32000 -17496.14 -17496.14 -17647.572 -17647.572 292.9557 292.9557 44092.819 44092.819 1176.9545 1176.9545 Loop time of 375.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.333 hours/ns, 2.662 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 | 374.67 | 374.67 | 374.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.04 Output | 0.00018035 | 0.00018035 | 0.00018035 | 0.0 | 0.00 Modify | 0.67597 | 0.67597 | 0.67597 | 0.0 | 0.18 Other | | 0.0952 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 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: 541218.0 ave 541218 max 541218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541218 Ave neighs/atom = 135.30450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371339528567, Press = -0.515228294437598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17496.14 -17496.14 -17647.572 -17647.572 292.9557 292.9557 44092.819 44092.819 1176.9545 1176.9545 33000 -17492.249 -17492.249 -17644.903 -17644.903 295.31843 295.31843 44075.246 44075.246 2154.3683 2154.3683 Loop time of 373.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.714 hours/ns, 2.678 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 | 372.45 | 372.45 | 372.45 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 0.04 Output | 0.00018125 | 0.00018125 | 0.00018125 | 0.0 | 0.00 Modify | 0.6694 | 0.6694 | 0.6694 | 0.0 | 0.18 Other | | 0.09542 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 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: 541274.0 ave 541274 max 541274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541274 Ave neighs/atom = 135.31850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351197482704, Press = 0.037475559423573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17492.249 -17492.249 -17644.903 -17644.903 295.31843 295.31843 44075.246 44075.246 2154.3683 2154.3683 34000 -17497.524 -17497.524 -17646.302 -17646.302 287.81987 287.81987 44070.305 44070.305 2164.024 2164.024 Loop time of 394.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.620 hours/ns, 2.534 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 | 393.65 | 393.65 | 393.65 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.04 Output | 0.00018012 | 0.00018012 | 0.00018012 | 0.0 | 0.00 Modify | 0.72353 | 0.72353 | 0.72353 | 0.0 | 0.18 Other | | 0.09891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179.00 ave 6179 max 6179 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: 541354.0 ave 541354 max 541354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541354 Ave neighs/atom = 135.33850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365628243132, Press = 1.263410190554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17497.524 -17497.524 -17646.302 -17646.302 287.81987 287.81987 44070.305 44070.305 2164.024 2164.024 35000 -17489.882 -17489.882 -17644.59 -17644.59 299.29309 299.29309 44114.854 44114.854 676.3523 676.3523 Loop time of 401.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.500 hours/ns, 2.491 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 | 400.39 | 400.39 | 400.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.04 Output | 0.00023412 | 0.00023412 | 0.00023412 | 0.0 | 0.00 Modify | 0.74203 | 0.74203 | 0.74203 | 0.0 | 0.18 Other | | 0.1016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 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: 541364.0 ave 541364 max 541364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541364 Ave neighs/atom = 135.34100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382051863782, Press = 1.46745083581693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17489.882 -17489.882 -17644.59 -17644.59 299.29309 299.29309 44114.854 44114.854 676.3523 676.3523 36000 -17496.345 -17496.345 -17647.456 -17647.456 292.33584 292.33584 44110.891 44110.891 417.79956 417.79956 Loop time of 422.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.351 hours/ns, 2.367 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 | 421.4 | 421.4 | 421.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.04 Output | 0.00018175 | 0.00018175 | 0.00018175 | 0.0 | 0.00 Modify | 0.79292 | 0.79292 | 0.79292 | 0.0 | 0.19 Other | | 0.103 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 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: 541118.0 ave 541118 max 541118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541118 Ave neighs/atom = 135.27950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421607214103, Press = 1.41607647127789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17496.345 -17496.345 -17647.456 -17647.456 292.33584 292.33584 44110.891 44110.891 417.79956 417.79956 37000 -17493.395 -17493.395 -17646.832 -17646.832 296.83439 296.83439 44132.618 44132.618 -427.12098 -427.12098 Loop time of 396.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.263 hours/ns, 2.519 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 | 395.95 | 395.95 | 395.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.04 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.73039 | 0.73039 | 0.73039 | 0.0 | 0.18 Other | | 0.09895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 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: 541156.0 ave 541156 max 541156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541156 Ave neighs/atom = 135.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398540643307, Press = 1.48728847392086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17493.395 -17493.395 -17646.832 -17646.832 296.83439 296.83439 44132.618 44132.618 -427.12098 -427.12098 38000 -17493.236 -17493.236 -17645.838 -17645.838 295.21837 295.21837 44161.169 44161.169 -1491.5554 -1491.5554 Loop time of 432.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.018 hours/ns, 2.314 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 | 430.95 | 430.95 | 430.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17418 | 0.17418 | 0.17418 | 0.0 | 0.04 Output | 0.0002789 | 0.0002789 | 0.0002789 | 0.0 | 0.00 Modify | 0.83322 | 0.83322 | 0.83322 | 0.0 | 0.19 Other | | 0.1068 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 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: 541086.0 ave 541086 max 541086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541086 Ave neighs/atom = 135.27150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388587812704, Press = 1.46823722217639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17493.236 -17493.236 -17645.838 -17645.838 295.21837 295.21837 44161.169 44161.169 -1491.5554 -1491.5554 39000 -17497.886 -17497.886 -17647.657 -17647.657 289.74185 289.74185 44200.252 44200.252 -3342.2323 -3342.2323 Loop time of 423.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.649 hours/ns, 2.361 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 | 422.46 | 422.46 | 422.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1722 | 0.1722 | 0.1722 | 0.0 | 0.04 Output | 0.00017915 | 0.00017915 | 0.00017915 | 0.0 | 0.00 Modify | 0.79911 | 0.79911 | 0.79911 | 0.0 | 0.19 Other | | 0.1048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157.00 ave 6157 max 6157 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: 540858.0 ave 540858 max 540858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540858 Ave neighs/atom = 135.21450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320806998404, Press = 0.533953347346516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17497.886 -17497.886 -17647.657 -17647.657 289.74185 289.74185 44200.252 44200.252 -3342.2323 -3342.2323 40000 -17495.009 -17495.009 -17644.291 -17644.291 288.79639 288.79639 44168.452 44168.452 -1652.2477 -1652.2477 Loop time of 389.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.328 hours/ns, 2.564 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 | 389 | 389 | 389 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.04 Output | 0.00022873 | 0.00022873 | 0.00022873 | 0.0 | 0.00 Modify | 0.7231 | 0.7231 | 0.7231 | 0.0 | 0.19 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115.00 ave 6115 max 6115 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: 540716.0 ave 540716 max 540716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540716 Ave neighs/atom = 135.17900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308444312238, Press = -0.268626903082964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17495.009 -17495.009 -17644.291 -17644.291 288.79639 288.79639 44168.452 44168.452 -1652.2477 -1652.2477 41000 -17490.687 -17490.687 -17642.653 -17642.653 293.98871 293.98871 44148.226 44148.226 -660.7862 -660.7862 Loop time of 415.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.517 hours/ns, 2.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.89 | 423.89 | 423.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16798 | 0.16798 | 0.16798 | 0.0 | 0.04 Output | 0.00030022 | 0.00030022 | 0.00030022 | 0.0 | 0.00 Modify | 0.79123 | 0.79123 | 0.79123 | 0.0 | 0.19 Other | | 0.1035 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189.00 ave 6189 max 6189 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: 541276.0 ave 541276 max 541276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541276 Ave neighs/atom = 135.31900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873994307748, Press = 0.206643317568504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17519.136 -17519.136 -17659.814 -17659.814 272.1508 272.1508 44115.388 44115.388 -1245.9997 -1245.9997 42000 -17513.77 -17513.77 -17655.523 -17655.523 274.22919 274.22919 44099.483 44099.483 -219.75371 -219.75371 Loop time of 378.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.193 hours/ns, 2.641 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 | 377.77 | 377.77 | 377.77 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.04 Output | 0.00017915 | 0.00017915 | 0.00017915 | 0.0 | 0.00 Modify | 0.67937 | 0.67937 | 0.67937 | 0.0 | 0.18 Other | | 0.09745 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 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: 540904.0 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.22600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912607357819, Press = -1.08011922567997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17513.77 -17513.77 -17655.523 -17655.523 274.22919 274.22919 44099.483 44099.483 -219.75371 -219.75371 43000 -17518.551 -17518.551 -17659.055 -17659.055 271.81388 271.81388 44053.045 44053.045 1377.2568 1377.2568 Loop time of 383.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.443 hours/ns, 2.610 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 | 382.25 | 382.25 | 382.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.04 Output | 0.00023412 | 0.00023412 | 0.00023412 | 0.0 | 0.00 Modify | 0.68831 | 0.68831 | 0.68831 | 0.0 | 0.18 Other | | 0.09849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 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: 541136.0 ave 541136 max 541136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541136 Ave neighs/atom = 135.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946956339895, Press = 0.32627568941384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17518.551 -17518.551 -17659.055 -17659.055 271.81388 271.81388 44053.045 44053.045 1377.2568 1377.2568 44000 -17511.331 -17511.331 -17656.528 -17656.528 280.89313 280.89313 44140.38 44140.38 -1915.2318 -1915.2318 Loop time of 435.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 120.958 hours/ns, 2.296 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 | 434.36 | 434.36 | 434.36 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.04 Output | 0.00018201 | 0.00018201 | 0.00018201 | 0.0 | 0.00 Modify | 0.8163 | 0.8163 | 0.8163 | 0.0 | 0.19 Other | | 0.1055 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6155.00 ave 6155 max 6155 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: 541256.0 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986311512529, Press = 1.12139965662192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17511.331 -17511.331 -17656.528 -17656.528 280.89313 280.89313 44140.38 44140.38 -1915.2318 -1915.2318 45000 -17517.96 -17517.96 -17655.621 -17655.621 266.31401 266.31401 44128.211 44128.211 -1422.6968 -1422.6968 Loop time of 403.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.995 hours/ns, 2.480 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 | 402.19 | 402.19 | 402.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.04 Output | 0.00022613 | 0.00022613 | 0.00022613 | 0.0 | 0.00 Modify | 0.73656 | 0.73656 | 0.73656 | 0.0 | 0.18 Other | | 0.09883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 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: 540862.0 ave 540862 max 540862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540862 Ave neighs/atom = 135.21550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010607356171, Press = -1.8939411099148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17517.96 -17517.96 -17655.621 -17655.621 266.31401 266.31401 44128.211 44128.211 -1422.6968 -1422.6968 46000 -17520.632 -17520.632 -17660.276 -17660.276 270.15063 270.15063 44043.175 44043.175 1625.5616 1625.5616 Loop time of 402.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.771 hours/ns, 2.485 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 | 401.37 | 401.37 | 401.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.04 Output | 0.00018947 | 0.00018947 | 0.00018947 | 0.0 | 0.00 Modify | 0.74666 | 0.74666 | 0.74666 | 0.0 | 0.19 Other | | 0.09928 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 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: 540970.0 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.24250 Neighbor list builds = 0 Dangerous builds = 0 44091.0495244427 LAMMPS calculation completed