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 = 5.4270925 5.4270925 5.4270925 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270925 54.270925 54.270925) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270925 54.270925 54.270925) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 159845.963304675 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_774917820956_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 159845.96 159845.96 2025.3811 2025.3811 1000 -36407.43 -36407.43 -36731.111 -36731.111 313.05228 313.05228 160421.32 160421.32 546.10313 546.10313 Loop time of 163.154 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.321 hours/ns, 6.129 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 | 161.15 | 161.15 | 161.15 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22893 | 0.22893 | 0.22893 | 0.0 | 0.14 Output | 0.00034576 | 0.00034576 | 0.00034576 | 0.0 | 0.00 Modify | 1.5934 | 1.5934 | 1.5934 | 0.0 | 0.98 Other | | 0.1826 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36407.43 -36407.43 -36731.111 -36731.111 313.05228 313.05228 160421.32 160421.32 546.10313 546.10313 2000 -36439.847 -36439.847 -36727.937 -36727.937 278.62954 278.62954 160398.09 160398.09 648.38411 648.38411 Loop time of 148.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.580 ns/day, 41.362 hours/ns, 6.716 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 | 147.16 | 147.16 | 147.16 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.14 Output | 0.000262 | 0.000262 | 0.000262 | 0.0 | 0.00 Modify | 1.3693 | 1.3693 | 1.3693 | 0.0 | 0.92 Other | | 0.1679 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 373548.0 ave 373548 max 373548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373548 Ave neighs/atom = 46.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36439.847 -36439.847 -36727.937 -36727.937 278.62954 278.62954 160398.09 160398.09 648.38411 648.38411 3000 -36423.907 -36423.907 -36729.953 -36729.953 295.99638 295.99638 160404.52 160404.52 661.64896 661.64896 Loop time of 142.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.517 hours/ns, 7.029 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 | 140.63 | 140.63 | 140.63 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19429 | 0.19429 | 0.19429 | 0.0 | 0.14 Output | 0.00026164 | 0.00026164 | 0.00026164 | 0.0 | 0.00 Modify | 1.2782 | 1.2782 | 1.2782 | 0.0 | 0.90 Other | | 0.1603 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 373320.0 ave 373320 max 373320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373320 Ave neighs/atom = 46.665000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36466.413 -36466.413 -36748.454 -36748.454 272.78005 272.78005 160427.92 160427.92 247.57569 247.57569 4000 -36473.134 -36473.134 -36755.064 -36755.064 272.67276 272.67276 160509.62 160509.62 -337.35843 -337.35843 Loop time of 144.334 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.093 hours/ns, 6.928 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 | 142.66 | 142.66 | 142.66 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21291 | 0.21291 | 0.21291 | 0.0 | 0.15 Output | 0.00031012 | 0.00031012 | 0.00031012 | 0.0 | 0.00 Modify | 1.3027 | 1.3027 | 1.3027 | 0.0 | 0.90 Other | | 0.1585 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372752.0 ave 372752 max 372752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372752 Ave neighs/atom = 46.594000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36473.134 -36473.134 -36755.064 -36755.064 272.67276 272.67276 160509.62 160509.62 -337.35843 -337.35843 5000 -36472.808 -36472.808 -36756.473 -36756.473 274.34988 274.34988 160545.5 160545.5 -626.37868 -626.37868 Loop time of 161.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.535 ns/day, 44.843 hours/ns, 6.194 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 | 159.48 | 159.48 | 159.48 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.14 Output | 0.00035201 | 0.00035201 | 0.00035201 | 0.0 | 0.00 Modify | 1.5475 | 1.5475 | 1.5475 | 0.0 | 0.96 Other | | 0.1771 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372294.0 ave 372294 max 372294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372294 Ave neighs/atom = 46.536750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.956110788359, Press = -428.192328327475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36472.808 -36472.808 -36756.473 -36756.473 274.34988 274.34988 160545.5 160545.5 -626.37868 -626.37868 6000 -36467.975 -36467.975 -36748.778 -36748.778 271.58253 271.58253 160333.94 160333.94 672.62122 672.62122 Loop time of 166.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.299 hours/ns, 6.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.62 | 164.62 | 164.62 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2352 | 0.2352 | 0.2352 | 0.0 | 0.14 Output | 0.00022913 | 0.00022913 | 0.00022913 | 0.0 | 0.00 Modify | 1.6429 | 1.6429 | 1.6429 | 0.0 | 0.99 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: 6725.00 ave 6725 max 6725 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: 372394.0 ave 372394 max 372394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372394 Ave neighs/atom = 46.549250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749140727159, Press = -19.5563768519375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36467.975 -36467.975 -36748.778 -36748.778 271.58253 271.58253 160333.94 160333.94 672.62122 672.62122 7000 -36475.261 -36475.261 -36753.501 -36753.501 269.10395 269.10395 160492.63 160492.63 -266.24608 -266.24608 Loop time of 166.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.257 hours/ns, 6.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.47 | 164.47 | 164.47 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 0.14 Output | 0.00031385 | 0.00031385 | 0.00031385 | 0.0 | 0.00 Modify | 1.6367 | 1.6367 | 1.6367 | 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: 6725.00 ave 6725 max 6725 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: 373132.0 ave 373132 max 373132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373132 Ave neighs/atom = 46.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095899, Press = 9.04068220956287 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36391.77 -36391.77 -36709.442 -36709.442 307.24089 307.24089 160552.32 160552.32 -132.83385 -132.83385 8000 -36381.221 -36381.221 -36709.787 -36709.787 317.7774 317.7774 160552.38 160552.38 4.0245039 4.0245039 Loop time of 167.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.463 hours/ns, 5.978 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.19 | 165.19 | 165.19 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23666 | 0.23666 | 0.23666 | 0.0 | 0.14 Output | 0.00036904 | 0.00036904 | 0.00036904 | 0.0 | 0.00 Modify | 1.6539 | 1.6539 | 1.6539 | 0.0 | 0.99 Other | | 0.1863 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374050.0 ave 374050 max 374050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374050 Ave neighs/atom = 46.756250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.090701759301, Press = 6.36113436651188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36381.221 -36381.221 -36709.787 -36709.787 317.7774 317.7774 160552.38 160552.38 4.0245039 4.0245039 9000 -36391.455 -36391.455 -36715.108 -36715.108 313.02501 313.02501 160490.73 160490.73 390.36588 390.36588 Loop time of 167.809 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.614 hours/ns, 5.959 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.73 | 165.73 | 165.73 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23861 | 0.23861 | 0.23861 | 0.0 | 0.14 Output | 0.00040829 | 0.00040829 | 0.00040829 | 0.0 | 0.00 Modify | 1.6572 | 1.6572 | 1.6572 | 0.0 | 0.99 Other | | 0.186 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 373766.0 ave 373766 max 373766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373766 Ave neighs/atom = 46.720750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042671436766, Press = 3.81996250074089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36391.455 -36391.455 -36715.108 -36715.108 313.02501 313.02501 160490.73 160490.73 390.36588 390.36588 10000 -36384.246 -36384.246 -36715.076 -36715.076 319.9663 319.9663 160498.1 160498.1 428.70332 428.70332 Loop time of 168.046 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.679 hours/ns, 5.951 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.95 | 165.95 | 165.95 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2394 | 0.2394 | 0.2394 | 0.0 | 0.14 Output | 0.00031146 | 0.00031146 | 0.00031146 | 0.0 | 0.00 Modify | 1.6707 | 1.6707 | 1.6707 | 0.0 | 0.99 Other | | 0.1851 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 373874.0 ave 373874 max 373874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373874 Ave neighs/atom = 46.734250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163853777154, Press = 1.68017602632561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.246 -36384.246 -36715.076 -36715.076 319.9663 319.9663 160498.1 160498.1 428.70332 428.70332 11000 -36386.553 -36386.553 -36711.913 -36711.913 314.6762 314.6762 160620.66 160620.66 -399.70436 -399.70436 Loop time of 167.485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.524 hours/ns, 5.971 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.39 | 165.39 | 165.39 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23908 | 0.23908 | 0.23908 | 0.0 | 0.14 Output | 0.00030243 | 0.00030243 | 0.00030243 | 0.0 | 0.0.00 Modify | 1.6431 | 1.6431 | 1.6431 | 0.0 | 0.99 Other | | 0.1834 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372622.0 ave 372622 max 372622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372622 Ave neighs/atom = 46.577750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20114256072, Press = 0.937020530548672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36428.282 -36428.282 -36736.072 -36736.072 297.68276 297.68276 160598.65 160598.65 -466.83177 -466.83177 12000 -36427.285 -36427.285 -36736.159 -36736.159 298.73213 298.73213 160564.9 160564.9 -163.91522 -163.91522 Loop time of 166.629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.286 hours/ns, 6.001 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 | 164.55 | 164.55 | 164.55 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.14 Output | 0.00024136 | 0.00024136 | 0.00024136 | 0.0 | 0.00 Modify | 1.6543 | 1.6543 | 1.6543 | 0.0 | 0.99 Other | | 0.1856 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372684.0 ave 372684 max 372684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372684 Ave neighs/atom = 46.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429854766579, Press = 1.37217293159989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36427.285 -36427.285 -36736.159 -36736.159 298.73213 298.73213 160564.9 160564.9 -163.91522 -163.91522 13000 -36431.367 -36431.367 -36735.14 -36735.14 293.79765 293.79765 160608.48 160608.48 -513.98101 -513.98101 Loop time of 166.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.292 hours/ns, 6.001 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 | 164.58 | 164.58 | 164.58 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 0.14 Output | 0.0002437 | 0.0002437 | 0.0002437 | 0.0 | 0.00 Modify | 1.6542 | 1.6542 | 1.6542 | 0.0 | 0.99 Other | | 0.1843 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372486.0 ave 372486 max 372486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372486 Ave neighs/atom = 46.560750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368500594805, Press = 1.52229664160896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36431.367 -36431.367 -36735.14 -36735.14 293.79765 293.79765 160608.48 160608.48 -513.98101 -513.98101 14000 -36428.021 -36428.021 -36733.192 -36733.192 295.15096 295.15096 160743.97 160743.97 -1325.5094 -1325.5094 Loop time of 165.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.078 hours/ns, 6.028 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 | 163.83 | 163.83 | 163.83 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23155 | 0.23155 | 0.23155 | 0.0 | 0.14 Output | 0.00024373 | 0.00024373 | 0.00024373 | 0.0 | 0.00 Modify | 1.6366 | 1.6366 | 1.6366 | 0.0 | 0.99 Other | | 0.1836 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372826.0 ave 372826 max 372826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372826 Ave neighs/atom = 46.603250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278372436783, Press = 2.03859788024741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36428.021 -36428.021 -36733.192 -36733.192 295.15096 295.15096 160743.97 160743.97 -1325.5094 -1325.5094 15000 -36428.626 -36428.626 -36731.303 -36731.303 292.73761 292.73761 11891 160457.77 160457.77 43.901863 43.901863 Loop time of 159.471 on 1 procs for 1000 steps with 8000 atoms Performance: 0.542 ns/day, 44.298 hours/ns, 6.271 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 | 157.53 | 157.53 | 157.53 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22768 | 0.22768 | 0.22768 | 0.0 | 0.14 Output | 0.00053786 | 0.00053786 | 0.00053786 | 0.0 | 0.00 Modify | 1.5427 | 1.5427 | 1.5427 | 0.0 | 0.97 Other | | 0.175 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372134.0 ave 372134 max 372134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372134 Ave neighs/atom = 46.516750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.27156250036, Press = 0.311690625286921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36465.71 -36465.71 -36753.375 -36753.375 278.21891 278.21891 160457.77 160457.77 43.901863 43.901863 16000 -36468.047 -36468.047 -36749.591 -36749.591 272.29891 272.29891 160646.18 160646.18 -1122.19 -1122.19 Loop time of 165.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.051 hours/ns, 6.032 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 | 163.74 | 163.74 | 163.74 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.14 Output | 0.00023022 | 0.00023022 | 0.00023022 | 0.0 | 0.00 Modify | 1.6268 | 1.6268 | 1.6268 | 0.0 | 0.98 Other | | 0.1828 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372366.0 ave 372366 max 372366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372366 Ave neighs/atom = 46.545750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.266388913338, Press = -0.477427501375859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36468.047 -36468.047 -36749.591 -36749.591 272.29891 272.29891 160646.18 160646.18 -1122.19 -1122.19 17000 -36465.08 -36465.08 -36750.417 -36750.417 275.96762 275.96762 160497.82 160497.82 -167.50071 -167.50071 Loop time of 167.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.443 hours/ns, 5.981 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 | 165.13 | 165.13 | 165.13 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23475 | 0.23475 | 0.23475 | 0.0 | 0.14 Output | 0.00022858 | 0.00022858 | 0.00022858 | 0.0 | 0.00 Modify | 1.6499 | 1.6499 | 1.6499 | 0.0 | 0.99 Other | | 0.1849 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372392.0 ave 372392 max 372392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372392 Ave neighs/atom = 46.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273753863815, Press = -2.68429248490274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36465.08 -36465.08 -36750.417 -36750.417 275.96762 275.96762 160497.82 160497.82 -167.50071 -167.50071 18000 -36473.748 -36473.748 -36752.702 -36752.702 269.79393 269.79393 160359.86 160359.86 563.96341 563.96341 Loop time of 167.221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.450 hours/ns, 5.980 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.15 | 165.15 | 165.15 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23693 | 0.23693 | 0.23693 | 0.0 | 0.14 Output | 0.00022923 | 0.00022923 | 0.00022923 | 0.0 | 0.00 Modify | 1.6528 | 1.6528 | 1.6528 | 0.0 | 0.99 Other | | 0.1853 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372498.0 ave 372498 max 372498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372498 Ave neighs/atom = 46.562250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333032367848, Press = -0.902515829123254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36473.748 -36473.748 -36752.702 -36752.702 269.79393 269.79393 160359.86 160359.86 563.96341 563.96341 19000 -36469.567 -36469.567 -36754.017 -36754.017 275.10985 275.10985 160489.35 160489.35 -149.02099 -149.02099 Loop time of 167.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.462 hours/ns, 5.979 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.2 | 165.2 | 165.2 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23611 | 0.23611 | 0.23611 | 0.0 | 0.14 Output | 0.00031244 | 0.00031244 | 0.00031244 | 0.0 | 0.00 Modify | 1.6455 | 1.6455 | 1.6455 | 0.0 | 0.98 Other | | 0.1839 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372916.0 ave 372916 max 372916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372916 Ave neighs/atom = 46.614500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351483373069, Press = 0.447216557526911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36469.567 -36469.567 -36754.017 -36754.017 275.10985 275.10985 160489.35 160489.35 -149.02099 -149.02099 20000 -36477.957 -36477.957 -36757.366 -36757.366 270.23394 270.23394 160543.06 160543.06 -529.79864 -529.79864 Loop time of 166.606 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.279 hours/ns, 6.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.54 | 164.54 | 164.54 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23644 | 0.23644 | 0.23644 | 0.0 | 0.14 Output | 0.00033558 | 0.00033558 | 0.00033558 | 0.0 | 0.00 Modify | 1.6453 | 1.6453 | 1.6453 | 0.0 | 0.99 Other | | 0.1842 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372464.0 ave 372464 max 372464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372464 Ave neighs/atom = 46.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263225201601, Press = -1.44259928355111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36477.957 -36477.957 -36757.366 -36757.366 270.23394 270.23394 160543.06 160543.06 -529.79864 -529.79864 21000 -36472.452 -36472.452 -36752.474 -36752.474 270.82703 270.82703 160416.78 160416.78 264.75203 264.75203 Loop time of 150.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.670 hours/ns, 6.666 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 | 148.19 | 148.19 | 148.19 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.15 Output | 0.00023158 | 0.00023158 | 0.00023158 | 0.0 | 0.00 Modify | 1.4268 | 1.4268 | 1.4268 | 0.0 | 0.95 Other | | 0.167 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372062.0 ave 372062 max 372062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372062 Ave neighs/atom = 46.507750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254113063504, Press = -1.24080364172884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36472.452 -36472.452 -36752.474 -36752.474 270.82703 270.82703 160416.78 160416.78 264.75203 264.75203 22000 -36470.927 -36470.927 -36757.028 -36757.028 276.70596 276.70596 160439.58 160439.58 191.19636 191.19636 Loop time of 164.952 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.820 hours/ns, 6.062 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 | 162.9 | 162.9 | 162.9 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23686 | 0.23686 | 0.23686 | 0.0 | 0.14 Output | 0.00023104 | 0.00023104 | 0.00023104 | 0.0 | 0.00 Modify | 1.6281 | 1.6281 | 1.6281 | 0.0 | 0.99 Other | | 0.1836 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372486.0 ave 372486 max 372486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372486 Ave neighs/atom = 46.560750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238769999839, Press = -0.425017478671718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36470.927 -36470.927 -36757.028 -36757.028 276.70596 276.70596 160439.58 160439.58 191.19636 191.19636 23000 -36471.162 -36471.162 -36753.526 -36753.526 273.09139 273.09139 160496.7 160496.7 -220.95926 -220.95926 Loop time of 157.548 on 1 procs for 1000 steps with 8000 atoms Performance: 0.548 ns/day, 43.763 hours/ns, 6.347 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 | 155.63 | 155.63 | 155.63 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22511 | 0.22511 | 0.22511 | 0.0 | 0.14 Output | 0.0002321 | 0.0002321 | 0.0002321 | 0.0 | 0.00 Modify | 1.5205 | 1.5205 | 1.5205 | 0.0 | 0.97 Other | | 0.174 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372156.0 ave 372156 max 372156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372156 Ave neighs/atom = 46.519500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.24114252559, Press = -0.717333736951136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36471.162 -36471.162 -36753.526 -36753.526 273.09139 273.09139 160496.7 160496.7 -220.95926 -220.95926 24000 -36464.136 -36464.136 -36754.027 -36754.027 280.37179 280.37179 160437.98 160437.98 213.7946 213.7946 Loop time of 163.656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.460 hours/ns, 6.110 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 | 161.63 | 161.63 | 161.63 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23337 | 0.23337 | 0.23337 | 0.0 | 0.14 Output | 0.00023069 | 0.00023069 | 0.00023069 | 0.0 | 0.00 Modify | 1.6147 | 1.6147 | 1.6147 | 0.0 | 0.99 Other | | 0.1818 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372344.0 ave 372344 max 372344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372344 Ave neighs/atom = 46.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226444397419, Press = -0.799025395360884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36464.136 -36464.136 -36754.027 -36754.027 280.37179 280.37179 160437.98 160437.98 213.7946 213.7946 25000 -36472.004 -36472.004 -36755.345 -36755.345 274.03641 274.03641 160502 160502 -223.29722 -223.29722 Loop time of 165.322 on 1 procs for 1000 steps with 8000 atoms Performance: 0.523 ns/day, 45.923 hours/ns, 6.049 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 | 163.28 | 163.28 | 163.28 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 0.14 Output | 0.00023183 | 0.00023183 | 0.00023183 | 0.0 | 0.00 Modify | 1.6239 | 1.6239 | 1.6239 | 0.0 | 0.98 Other | | 0.1841 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 372148.0 ave 372148 max 372148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372148 Ave neighs/atom = 46.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260379618664, Press = -0.752546793898843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36472.004 -36472.004 -36755.345 -36755.345 274.03641 274.03641 160502 160502 -223.29722 -223.29722 26000 -36468.853 -36468.853 -36752.072 -36752.072 273.91863 273.91863 160512.75 160512.75 -340.69718 -340.69718 Loop time of 144.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.083 hours/ns, 6.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max ti------------------------------------------------------------ Pair | 156.91 | 156.91 | 156.91 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22829 | 0.22829 | 0.22829 | 0.0 | 0.14 Output | 0.00023966 | 0.00023966 | 0.00023966 | 0.0 | 0.00 Modify | 1.5597 | 1.5597 | 1.5597 | 0.0 | 0.98 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: 6725.00 ave 6725 max 6725 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: 374468.0 ave 374468 max 374468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374468 Ave neighs/atom = 46.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324543496707, Press = 1.99829088483614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36341.193 -36341.193 -36689.966 -36689.966 337.32098 337.32098 160698.83 160698.83 -529.14375 -529.14375 27000 -36346.657 -36346.657 -36691.616 -36691.616 333.63225 333.63225 160522.58 160522.58 432.21354 432.21354 Loop time of 142.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.606 ns/day, 39.619 hours/ns, 7.011 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 | 140.92 | 140.92 | 140.92 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20724 | 0.20724 | 0.20724 | 0.0 | 0.15 Output | 0.00028799 | 0.00028799 | 0.00028799 | 0.0 | 0.00 Modify | 1.3405 | 1.3405 | 1.3405 | 0.0 | 0.94 Other | | 0.163 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374172.0 ave 374172 max 374172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374172 Ave neighs/atom = 46.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358872904733, Press = 1.72206034123673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36346.657 -36346.657 -36691.616 -36691.616 333.63225 333.63225 160522.58 160522.58 432.21354 432.21354 28000 -36343.999 -36343.999 -36690.002 -36690.002 334.64138 334.64138 160615.56 160615.56 -83.018213 -83.018213 Loop time of 142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.444 hours/ns, 7.042 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 | 140.32 | 140.32 | 140.32 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2 | 0.2 | 0.2 | 0.0 | 0.14 Output | 0.00022928 | 0.00022928 | 0.00022928 | 0.0 | 0.00 Modify | 1.3236 | 1.3236 | 1.3236 | 0.0 | 0.93 Other | | 0.1605 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374704.0 ave 374704 max 374704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374704 Ave neighs/atom = 46.838000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369814142337, Press = 0.868564533684798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36343.999 -36343.999 -36690.002 -36690.002 334.64138 334.64138 160615.56 160615.56 -83.018213 -83.018213 29000 -36350.519 -36350.519 -36687.992 -36687.992 326.39176 326.39176 160673.34 160673.34 -437.06431 -437.06431 Loop time of 142.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.446 hours/ns, 7.042 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 | 140.32 | 140.32 | 140.32 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2009 | 0.2009 | 0.2009 | 0.0 | 0.14 Output | 0.00023163 | 0.00023163 | 0.00023163 | 0.0 | 0.00 Modify | 1.3273 | 1.3273 | 1.3273 | 0.0 | 0.93 Other | | 0.1606 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374542.0 ave 374542 max 374542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374542 Ave neighs/atom = 46.817750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306426713987, Press = 1.89215436669355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36350.519 -36350.519 -36687.992 -36687.992 326.39176 326.39176 160673.34 160673.34 -437.06431 -437.06431 30000 -36348.462 -36348.462 -36690.333 -36690.333 330.64528 330.64528 160327.14 160327.14 1617.8353 1617.8353 Loop time of 141.831 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.397 hours/ns, 7.051 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 | 140.15 | 140.15 | 140.15 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.14 Output | 0.00023363 | 0.00023363 | 0.00023363 | 0.0 | 0.00 Modify | 1.3239 | 1.3239 | 1.3239 | 0.0 | 0.93 Other | | 0.1613 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374258.0 ave 374258 max 374258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374258 Ave neighs/atom = 46.782250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279012451571, Press = 1.85385122226787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36348.462 -36348.462 -36690.333 -36690.333 330.64528 330.64528 160327.14 160327.14 1617.8353 1617.8353 31000 -36343.634 -36343.634 -36687.75 -36687.75 332.81628 332.81628 160684.97 160684.97 -518.42021 -518.42021 Loop time of 141.997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.444 hours/ns, 7.042 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 | 140.32 | 140.32 | 140.32 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.14 Output | 0.00023091 | 0.00023091 | 0.00023091 | 0.0 | 0.00 Modify | 1.3223 | 1.3223 | 1.3223 | 0.0 | 0.93 Other | | 0.1604 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 375106.0 ave 375106 max 375106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375106 Ave neighs/atom = 46.888250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252773009071, Press = 0.308644092331543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36343.634 -36343.634 -36687.75 -36687.75 332.81628 332.81628 160684.97 160684.97 -518.42021 -518.42021 32000 -36346.395 -36346.395 -36694.034 -36694.034 336.22371 336.22371 160622.36 160622.36 -87.196711 -87.196711 Loop time of 141.803 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.390 hours/ns, 7.052 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 | 140.12 | 140.12 | 140.12 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19966 | 0.19966 | 0.19966 | 0.0 | 0.14 Output | 0.00023375 | 0.00023375 | 0.00023375 | 0.0 | 0.00 Modify | 1.325 | 1.325 | 1.325 | 0.0 | 0.93 Other | | 0.1608 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374250.0 ave 374250 max 374250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374250 Ave neighs/atom = 46.781250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256687459762, Press = 1.9592120109482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36346.395 -36346.395 -36694.034 -36694.034 336.22371 336.22371 160622.36 160622.36 -87.196711 -87.196711 33000 -36339.075 -36339.075 -36686.959 -36686.959 336.46026 336.46026 160547.72 160547.72 429.69579 429.69579 Loop time of 141.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.387 hours/ns, 7.053 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 | 140.11 | 140.11 | 140.11 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.14 Output | 0.00022946 | 0.00022946 | 0.00022946 | 0.0 | 0.00 Modify | 1.3214 | 1.3214 | 1.3214 | 0.0 | 0.93 Other | | 0.1596 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374318.0 ave 374318 max 374318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374318 Ave neighs/atom = 46.789750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280953469785, Press = 1.21679481710615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36339.075 -36339.075 -36686.959 -36686.959 336.46026 336.46026 160547.72 160547.72 429.69579 429.69579 34000 -36350.019 -36350.019 -36692.769 -36692.769 331.4951 331.4951 160644.12 160644.12 -323.66866 -323.66866 Loop time of 141.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.423 hours/ns, 7.046 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 | 140.24 | 140.24 | 140.24 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.14 Output | 0.00028414 | 0.00028414 | 0.00028414 | 0.0 | 0.00 Modify | 1.3226 | 1.3226 | 1.3226 | 0.0 | 0.93 Other | | 0.1598 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374630.0 ave 374630 max 374630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374630 Ave neighs/atom = 46.828750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307932785031, Press = 0.90075653702637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36350.019 -36350.019 -36692.769 -36692.769 331.4951 331.4951 160644.12 160644.12 -323.66866 -323.66866 35000 -36346.175 -36346.175 -36688.429 -36688.429 331.01587 331.01587 160593.49 160593.49 49.250562 49.250562 Loop time of 141.892 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.415 hours/ns, 7.048 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 | 140.21 | 140.21 | 140.21 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 0.14 Output | 0.00027873 | 0.00027873 | 0.00027873 | 0.0 | 0.00 Modify | 1.3204 | 1.3204 | 1.3204 | 0.0 | 0.93 Other | | 0.1602 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374414.0 ave 374414 max 374414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374414 Ave neighs/atom = 46.801750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313959283878, Press = 1.96730682829068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36346.175 -36346.175 -36688.429 -36688.429 331.01587 331.01587 160593.49 160593.49 49.250562 49.250562 36000 -36345.004 -36345.004 -36686.716 -36686.716 330.49137 330.49137 160473.78 160473.78 702.11728 702.11728 Loop time of 142.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.446 hours/ns, 7.042 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 | 140.32 | 140.32 | 140.32 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20083 | 0.20083 | 0.20083 | 0.0 | 0.14 Output | 0.00023058 | 0.00023058 | 0.00023058 | 0.0 | 0.00 Modify | 1.3211 | 1.3211 | 1.3211 | 0.0 | 0.93 Other | | 0.161 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374880.0 ave 374880 max 374880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374880 Ave neighs/atom = 46.860000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303058029599, Press = 0.31195478939917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36345.004 -36345.004 -36686.716 -36686.716 330.49137 330.49137 160473.78 160473.78 702.11728 702.11728 37000 -36349.074 -36349.074 -36689.861 -36689.861 329.59721 329.59721 160763.35 160763.35 -1088.2134 -1088.2134 Loop time of 142.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.447 hours/ns, 7.042 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 | 140.33 | 140.33 | 140.33 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20059 | 0.20059 | 0.20059 | 0.0 | 0.14 Output | 0.00023195 | 0.00023195 | 0.00023195 | 0.0 | 0.00 Modify | 1.3221 | 1.3221 | 1.3221 | 0.0 | 0.93 Other | | 0.1596 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 375086.0 ave 375086 max 375086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375086 Ave neighs/atom = 46.885750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296875873469, Press = 1.03245267883968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36349.074 -36349.074 -36689.861 -36689.861 329.59721 329.59721 160763.35 160763.35 -1088.2134 -1088.2134 38000 -36344.634 -36344.634 -36689.412 -36689.412 333.45686 333.45686 160575.23 160575.23 180.06733 180.06733 Loop time of 141.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.387 hours/ns, 7.053 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 | 140.11 | 140.11 | 140.11 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 0.14 Output | 0.00027964 | 0.00027964 | 0.00027964 | 0.0 | 0.00 Modify | 1.3219 | 1.3219 | 1.3219 | 0.0 | 0.93 Other | | 0.1601 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374328.0 ave 374328 max 374328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374328 Ave neighs/atom = 46.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291808347354, Press = 1.51672918863199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36344.634 -36344.634 -36689.412 -36689.412 333.45686 333.45686 160575.23 160575.23 180.06733 180.06733 39000 -36346.612 -36346.612 -36691.104 -36691.104 333.1803 333.1803 160596.93 160596.93 33.645144 33.645144 Loop time of 141.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.404 hours/ns, 7.049 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 | 140.17 | 140.17 | 140.17 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.14 Output | 0.0002835 | 0.0002835 | 0.0002835 | 0.0 | 0.00 Modify | 1.3232 | 1.3232 | 1.3232 | 0.0 | 0.93 Other | | 0.1602 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374426.0 ave 374426 max 374426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374426 Ave neighs/atom = 46.803250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313750302087, Press = 0.784402699147358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36346.612 -36346.612 -36691.104 -36691.104 333.1803 333.1803 160596.93 160596.93 33.645144 33.645144 40000 -36343.615 -36343.615 -36690.888 -36690.888 335.86997 335.86997 160688.89 160688.89 -474.43001 -474.43001 Loop time of 141.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.396 hours/ns, 7.051 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 | 140.14 | 140.14 | 140.14 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.14 Output | 0.00022942 | 0.00022942 | 0.00022942 | 0.0 | 0.00 Modify | 1.3227 | 1.3227 | 1.3227 | 0.0 | 0.93 Other | | 0.1602 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374482.0 ave 374482 max 374482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374482 Ave neighs/atom = 46.810250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3079313511, Press = 1.26259072690758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36343.615 -36343.615 -36690.888 -36690.888 335.86997 335.86997 160688.89 160688.89 -474.43001 -474.43001 41000 -36346.948 -36346.948 -36692.009 -36692.009 333.73038 333.73038 160439.21 160439.21 1017.2084 1017.2084 Loop time of 141.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.392 hours/ns, 7.052 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 | 140.13 | 140.13 | 140.13 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20043 | 0.20043 | 0.20043 | 0.0 | 0.14 Output | 0.00053963 | 0.00053963 | 0.00053963 | 0.0 | 0.00 Modify | 1.3227 | 1.3227 | 1.3227 | 0.0 | 0.93 Other | | 0.1602 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 373920.0 ave 373920 max 373920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373920 Ave neighs/atom = 46.740000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329560447921, Press = 1.04257474718482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36346.948 -36346.948 -36692.009 -36692.009 333.73038 333.73038 160439.21 160439.21 1017.2084 1017.2084 42000 -36346.877 -36346.877 -36694.672 -36694.672 336.37511 336.37511 160686.1 160686.1 -580.87272 -580.87272 Loop time of 148.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.290 hours/ns, 6.728 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 | 146.85 | 146.85 | 146.85 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21147 | 0.21147 | 0.21147 | 0.0 | 0.14 Output | 0.00023638 | 0.00023638 | 0.00023638 | 0.0 | 0.00 Modify | 1.4174 | 1.4174 | 1.4174 | 0.0 | 0.95 Other | | 0.1658 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374442.0 ave 374442 max 374442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374442 Ave neighs/atom = 46.805250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363390359778, Press = 0.499788794189553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36346.877 -36346.877 -36694.672 -36694.672 336.37511 336.37511 160686.1 160686.1 -580.87272 -580.87272 43000 -36342.708 -36342.708 -36689.308 -36689.308 335.21895 335.21895 160610.1 160610.1 -84.657168 -84.657168 Loop time of 167.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.651 hours/ns, 5.954 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.84 | 165.84 | 165.84 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24035 | 0.24035 | 0.24035 | 0.0 | 0.14 Output | 0.00024727 | 0.00024727 | 0.00024727 | 0.0 | 0.00 Modify | 1.6789 | 1.6789 | 1.6789 | 0.0 | 1.00 Other | | 0.1872 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374198.0 ave 374198 max 374198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374198 Ave neighs/atom = 46.774750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353757683891, Press = 1.23930713682967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36342.708 -36342.708 -36689.308 -36689.308 335.21895 335.21895 160610.1 160610.1 -84.657168 -84.657168 44000 -36343.5 -36343.5 -36688.509 -36688.509 333.67948 333.67948 160580.82 160580.82 119.46449 119.46449 Loop time of 167.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.629 hours/ns, 5.957 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.75 | 165.75 | 165.75 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23674 | 0.23674 | 0.23674 | 0.0 | 0.14 Output | 0.00023534 | 0.00023534 | 0.00023534 | 0.0 | 0.00 Modify | 1.6836 | 1.6836 | 1.6836 | 0.0 | 1.00 Other | | 0.1877 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374600.0 ave 374600 max 374600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374600 Ave neighs/atom = 46.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308788363002, Press = 0.817445769574724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36343.5 -36343.5 -36688.509 -36688.509 333.67948 333.67948 160580.82 160580.82 119.46449 119.46449 45000 -36350.19 -36350.19 -36691.657 -36691.657 330.2546 330.2546 160654.38 160654.38 -438.26066 -438.26066 Loop time of 151.306 on 1 procs for 1000 steps with 8000 atoms Performance: 0.571 ns/day, 42.029 hours/ns, 6.609 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 | 149.47 | 149.47 | 149.47 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21774 | 0.21774 | 0.21774 | 0.0 | 0.14 Output | 0.0002372 | 0.0002372 | 0.0002372 | 0.0 | 0.00 Modify | 1.4522 | 1.4522 | 1.4522 | 0.0 | 0.96 Other | | 0.1698 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374658.0 ave 374658 max 374658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374658 Ave neighs/atom = 46.832250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28753324603, Press = 0.914003116742882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36350.19 -36350.19 -36691.657 -36691.657 330.2546 330.2546 160654.38 160654.38 -438.26066 -438.26066 46000 -36342.793 -36342.793 -36689.089 -36689.089 334.92529 334.92529 160527.63 160527.63 442.36564 442.36564 Loop time of 143.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.740 hours/ns, 6.990 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 | 141.35 | 141.35 | 141.35 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21104 | 0.21104 | 0.21104 | 0.0 | 0.15 Output | 0.00027579 | 0.00027579 | 0.00027579 | 0.0 | 0.00 Modify | 1.3442 | 1.3442 | 1.3442 | 0.0 | 0.94 Other | | 0.1614 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374426.0 ave 374426 max 374426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374426 Ave neighs/atom = 46.803250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312924314444, Press = 1.07364038614473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36342.793 -36342.793 -36689.089 -36689.089 334.92529 334.92529 160527.63 160527.63 442.36564 442.36564 47000 -36349.232 -36349.232 -36693.08 -36693.08 332.5576 332.5576 160574.36 160574.36 84.532075 84.532075 Loop time of 143.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.798 hours/ns, 6.980 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 | 141.56 | 141.56 | 141.56 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20984 | 0.20984 | 0.20984 | 0.0 | 0.15 Output | 0.00027031 | 0.00027031 | 0.00027031 | 0.0 | 0.00 Modify | 1.3443 | 1.3443 | 1.3443 | 0.0 | 0.94 Other | | 0.1603 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 374744.0 ave 374744 max 374744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374744 Ave neighs/atom = 46.843000 Neighbor list builds = 0 Dangerous builds = 0 160598.005928382 LAMMPS calculation completed