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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23402.0495396402 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8526.136 -8526.136 -8601.8833 -8601.8833 293.15 293.15 23402.05 23402.05 3457.233 3457.233 1000 -8544.4087 -8544.4087 -8616.6067 -8616.6067 279.41338 279.41338 23809.709 23809.709 1228.4522 1228.4522 Loop time of 33.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.544 ns/day, 9.434 hours/ns, 29.444 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 | 33.157 | 33.157 | 33.157 | 0.0 | 97.63 Neigh | 0.19016 | 0.19016 | 0.19016 | 0.0 | 0.56 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 0.43 Output | 0.00022976 | 0.00022976 | 0.00022976 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.18 Other | | 0.06766 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 326448.0 ave 326448 max 326448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326448 Ave neighs/atom = 163.22400 Neighbor list builds = 4 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8544.4087 -8544.4087 -8616.6067 -8616.6067 279.41338 279.41338 23809.709 23809.709 1228.4522 1228.4522 2000 -8589.958 -8589.958 -8664.2064 -8664.2064 287.34903 287.34903 23646.179 23646.179 138.60891 138.60891 Loop time of 31.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.508 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 | 30.953 | 30.953 | 30.953 | 0.0 | 97.53 Neigh | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.75 Comm | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.41 Output | 0.00023427 | 0.00023427 | 0.00023427 | 0.0 | 0.00 Modify | 0.35289 | 0.35289 | 0.35289 | 0.0 | 1.11 Other | | 0.06394 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 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: 328222.0 ave 328222 max 328222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328222 Ave neighs/atom = 164.11100 Neighbor list builds = 5 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8589.958 -8589.958 -8664.2064 -8664.2064 287.34903 287.34903 23646.179 23646.179 138.60891 138.60891 3000 -8587.7877 -8587.7877 -8663.9287 -8663.9287 294.67336 294.67336 23662.179 23662.179 761.94898 761.94898 Loop time of 30.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.810 ns/day, 8.541 hours/ns, 32.523 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 | 30.212 | 30.212 | 30.212 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.41 Output | 0.00019416 | 0.00019416 | 0.00019416 | 0.0 | 0.00 Modify | 0.34621 | 0.34621 | 0.34621 | 0.0 | 1.13 Other | | 0.06452 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 327976.0 ave 327976 max 327976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327976 Ave neighs/atom = 163.98800 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8587.7877 -8587.7877 -8663.9287 -8663.9287 294.67336 294.67336 23662.179 23662.179 761.94898 761.94898 4000 -8589.8254 -8589.8254 -8664.2679 -8664.2679 288.10014 288.10014 23696.37 23696.37 -3499.236 -3499.236 Loop time of 30.8101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.558 hours/ns, 32.457 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 | 30.274 | 30.274 | 30.274 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.40 Output | 0.00018731 | 0.00018731 | 0.00018731 | 0.0 | 0.00 Modify | 0.34703 | 0.34703 | 0.34703 | 0.0 | 1.13 Other | | 0.06423 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327636.0 ave 327636 max 327636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327636 Ave neighs/atom = 163.81800 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8589.8254 -8589.8254 -8664.2679 -8664.2679 288.10014 288.10014 23696.37 23696.37 -3499.236 -3499.236 5000 -8588.6777 -8588.6777 -8664.6868 -8664.6868 294.16298 294.16298 23647.574 23647.574 902.66837 902.66837 Loop time of 30.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.311 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 | 30.405 | 30.405 | 30.405 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.40 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.3546 | 0.3546 | 0.3546 | 0.0 | 1.15 Other | | 0.06486 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 327214.0 ave 327214 max 327214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327214 Ave neighs/atom = 163.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.42698970415, Press = -1047.28021423599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8588.6777 -8588.6777 -8664.6868 -8664.6868 294.16298 294.16298 23647.574 23647.574 902.66837 902.66837 6000 -8589.157 -8589.157 -8665.221 -8665.221 294.37578 294.37578 23681.262 23681.262 -1746.6666 -1746.6666 Loop time of 31.8754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.854 hours/ns, 31.372 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 | 31.301 | 31.301 | 31.301 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.40 Output | 0.00019937 | 0.00019937 | 0.00019937 | 0.0 | 0.00 Modify | 0.38109 | 0.38109 | 0.38109 | 0.0 | 1.20 Other | | 0.06492 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 327994.0 ave 327994 max 327994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327994 Ave neighs/atom = 163.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.933363312724, Press = 38.4824046831113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8589.157 -8589.157 -8665.221 -8665.221 294.37578 294.37578 23681.262 23681.262 -1746.6666 -1746.6666 7000 -8588.6794 -8588.6794 -8664.6963 -8664.6963 294.19328 294.19328 23644.096 23644.096 685.72578 685.72578 Loop time of 32.0815 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.171 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 | 31.496 | 31.496 | 31.496 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.40 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.39162 | 0.39162 | 0.39162 | 0.0 | 1.22 Other | | 0.06506 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 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: 327136.0 ave 327136 max 327136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327136 Ave neighs/atom = 163.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726570923165, Press = -6.26624667703212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8588.6794 -8588.6794 -8664.6963 -8664.6963 294.19328 294.19328 23644.096 23644.096 685.72578 685.72578 8000 -8588.2855 -8588.2855 -8663.5977 -8663.5977 291.46619 291.46619 23664.514 23664.514 1447.2707 1447.2707 Loop time of 31.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.485 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 | 31.188 | 31.188 | 31.188 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.40 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.3792 | 0.3792 | 0.3792 | 0.0 | 1.19 Other | | 0.06506 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 327710.0 ave 327710 max 327710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327710 Ave neighs/atom = 163.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.059196110576, Press = -1.59943516000002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8588.2855 -8588.2855 -8663.5977 -8663.5977 291.46619 291.46619 23664.514 23664.514 1447.2707 1447.2707 9000 -8588.1587 -8588.1587 -8664.3914 -8664.3914 295.02845 295.02845 23677.274 23677.274 -2671.4499 -2671.4499 Loop time of 32.322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.939 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 | 31.732 | 31.732 | 31.732 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.40 Output | 0.00019416 | 0.00019416 | 0.00019416 | 0.0 | 0.00 Modify | 0.39435 | 0.39435 | 0.39435 | 0.0 | 1.22 Other | | 0.06609 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327292.0 ave 327292 max 327292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327292 Ave neighs/atom = 163.64600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792231762279, Press = -11.4407676564769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8588.1587 -8588.1587 -8664.3914 -8664.3914 295.02845 295.02845 23677.274 23677.274 -2671.4499 -2671.4499 10000 -8591.5555 -8591.5555 -8665.9158 -8665.9158 287.78185 287.78185 23625.223 23625.223 3048.5628 3048.5628 Loop time of 31.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.292 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 | 31.378 | 31.378 | 31.378 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.40 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.38487 | 0.38487 | 0.38487 | 0.0 | 1.20 Other | | 0.06564 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 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: 327230.0 ave 327230 max 327230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327230 Ave neighs/atom = 163.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690105843487, Press = -8.50743526958957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8591.5555 -8591.5555 -8665.9158 -8665.9158 287.78185 287.78185 23625.223 23625.223 3048.5628 3048.5628 11000 -8586.4428 -8586.4428 -8664.6178 -8664.6178 302.54529 302.54529 23668.293 23668.293 292.51241 292.51241 Loop time of 31.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.312 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 | 31.355 | 31.355 | 31.355 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.41 Output | 0.00015432 | 0.00015432 | 0.00015432 | 0.0 | 0.00 Modify | 0.38607 | 0.38607 | 0.38607 | 0.0 | 1.21 Other | | 0.0658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 327968.0 ave 327968 max 327968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327968 Ave neighs/atom = 163.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722776628493, Press = -10.1360642641809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8586.4428 -8586.4428 -8664.6178 -8664.6178 302.54529 302.54529 23668.293 23668.293 292.51241 292.51241 12000 -8590.2672 -8590.2672 -8666.3744 -8666.3744 294.54254 294.54254 23627.669 23627.669 1499.047 1499.047 Loop time of 31.4197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.827 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 | 30.849 | 30.849 | 30.849 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.40 Output | 0.00015622 | 0.00015622 | 0.00015622 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 1.20 Other | | 0.06562 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 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: 327436.0 ave 327436 max 327436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327436 Ave neighs/atom = 163.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784130898009, Press = 3.61722567480019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8590.2672 -8590.2672 -8666.3744 -8666.3744 294.54254 294.54254 23627.669 23627.669 1499.047 1499.047 13000 -8588.3777 -8588.3777 -8664.9408 -8664.9408 296.3073 296.3073 23690.507 23690.507 -3285.7042 -3285.7042 Loop time of 32.4824 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.786 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 | 31.883 | 31.883 | 31.883 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.41 Output | 0.00019521 | 0.00019521 | 0.00019521 | 0.0 | 0.00 Modify | 0.40077 | 0.40077 | 0.40077 | 0.0 | 1.23 Other | | 0.06667 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327924.0 ave 327924 max 327924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327924 Ave neighs/atom = 163.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93146036822, Press = -6.69741901747948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8588.3777 -8588.3777 -8664.9408 -8664.9408 296.3073 296.3073 23690.507 23690.507 -3285.7042 -3285.7042 14000 -8588.2941 -8588.2941 -8666.4688 -8666.4688 302.54425 302.54425 23624.067 23624.067 3286.9671 3286.9671 Loop time of 32.0541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.904 hours/ns, 31.197 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 | 31.473 | 31.473 | 31.473 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.40 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.38775 | 0.38775 | 0.38775 | 0.0 | 1.21 Other | | 0.06501 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 326774.0 ave 326774 max 326774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326774 Ave neighs/atom = 163.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965704287875, Press = -1.39403279756165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8588.2941 -8588.2941 -8666.4688 -8666.4688 302.54425 302.54425 23624.067 23624.067 3286.9671 3286.9671 15000 -8589.7379 -8589.7379 -8665.4468 -8665.4468 293.00141 293.00141 23689.474 23689.474 -4184.9806 -4184.9806 Loop time of 31.6245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.621 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 | 31.052 | 31.052 | 31.052 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.40 Output | 0.00015247 | 0.00015247 | 0.00015247 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 1.20 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 327838.0 ave 327838 max 327838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327838 Ave neighs/atom = 163.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972310919299, Press = -2.00691967536614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8589.7379 -8589.7379 -8665.4468 -8665.4468 293.00141 293.00141 23689.474 23689.474 -4184.9806 -4184.9806 16000 -8587.8874 -8587.8874 -8664.9119 -8664.9119 298.09283 298.09283 23622.699 23622.699 3673.3223 3673.3223 Loop time of 31.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.857 hours/ns, 31.363 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 | 31.297 | 31.297 | 31.297 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.41 Output | 0.00014863 | 0.00014863 | 0.00014863 | 0.0 | 0.00 Modify | 0.39242 | 0.39242 | 0.39242 | 0.0 | 1.23 Other | | 0.0659 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 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: 326886.0 ave 326886 max 326886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326886 Ave neighs/atom = 163.44300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.140427800179, Press = -1.26162103715255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8587.8874 -8587.8874 -8664.9119 -8664.9119 298.09283 298.09283 23622.699 23622.699 3673.3223 3673.3223 17000 -8592.0756 -8592.0756 -8666.6947 -8666.6947 288.78353 288.78353 23665.671 23665.671 -1699.7846 -1699.7846 Loop time of 31.8261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.841 hours/ns, 31.421 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 | 31.251 | 31.251 | 31.251 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.40 Output | 0.00020049 | 0.00020049 | 0.00020049 | 0.0 | 0.00 Modify | 0.38216 | 0.38216 | 0.38216 | 0.0 | 1.20 Other | | 0.06491 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 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: 328232.0 ave 328232 max 328232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328232 Ave neighs/atom = 164.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.152218117308, Press = -1.64143739347949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8592.0756 -8592.0756 -8666.6947 -8666.6947 288.78353 288.78353 23665.671 23665.671 -1699.7846 -1699.7846 18000 -8587.1326 -8587.1326 -8663.5378 -8663.5378 295.69614 295.69614 23645.36 23645.36 1905.0824 1905.0824 Loop time of 32.2807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.967 hours/ns, 30.978 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 | 31.693 | 31.693 | 31.693 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.40 Output | 0.00015531 | 0.00015531 | 0.00015531 | 0.0 | 0.00 Modify | 0.39131 | 0.39131 | 0.39131 | 0.0 | 1.21 Other | | 0.06611 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 327184.0 ave 327184 max 327184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327184 Ave neighs/atom = 163.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036399998794, Press = 1.95987819931079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8587.1326 -8587.1326 -8663.5378 -8663.5378 295.69614 295.69614 23645.36 23645.36 1905.0824 1905.0824 19000 -8592.7135 -8592.7135 -8665.1365 -8665.1365 280.2843 280.2843 23637.397 23637.397 1476.9742 1476.9742 Loop time of 32.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.921 hours/ns, 31.137 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 | 31.535 | 31.535 | 31.535 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.40 Output | 0.0002359 | 0.0002359 | 0.0002359 | 0.0 | 0.00 Modify | 0.38743 | 0.38743 | 0.38743 | 0.0 | 1.21 Other | | 0.06516 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 327606.0 ave 327606 max 327606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327606 Ave neighs/atom = 163.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870482140505, Press = -3.23497940650386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8592.7135 -8592.7135 -8665.1365 -8665.1365 280.2843 280.2843 23637.397 23637.397 1476.9742 1476.9742 20000 -8586.9041 -8586.9041 -8663.5025 -8663.5025 296.44359 296.44359 23704.133 23704.133 -3929.6463 -3929.6463 Loop time of 32.2281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.029 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 | 31.644 | 31.644 | 31.644 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.40 Output | 0.00015498 | 0.00015498 | 0.00015498 | 0.0 | 0.00 Modify | 0.38912 | 0.38912 | 0.38912 | 0.0 | 1.21 Other | | 0.06535 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327594.0 ave 327594 max 327594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327594 Ave neighs/atom = 163.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818715451298, Press = 0.310339405721463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8586.9041 -8586.9041 -8663.5025 -8663.5025 296.44359 296.44359 23704.133 23704.133 -3929.6463 -3929.6463 21000 -8591.0013 -8591.0013 -8665.9613 -8665.9613 290.10299 290.10299 23635.344 23635.344 1894.2128 1894.2128 Loop time of 31.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.648 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 | 31.024 | 31.024 | 31.024 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.40 Output | 0.00015643 | 0.00015643 | 0.00015643 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 1.21 Other | | 0.0652 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 326874.0 ave 326874 max 326874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326874 Ave neighs/atom = 163.43700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778507411978, Press = -3.04882001213805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8591.0013 -8591.0013 -8665.9613 -8665.9613 290.10299 290.10299 23635.344 23635.344 1894.2128 1894.2128 22000 -8592.093 -8592.093 -8666.0952 -8666.0952 286.39613 286.39613 23661.397 23661.397 -1443.1798 -1443.1798 Loop time of 31.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.692 hours/ns, 31.959 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 | 30.722 | 30.722 | 30.722 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.40 Output | 0.00019703 | 0.00019703 | 0.00019703 | 0.0 | 0.00 Modify | 0.37671 | 0.37671 | 0.37671 | 0.0 | 1.20 Other | | 0.0646 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 327784.0 ave 327784 max 327784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327784 Ave neighs/atom = 163.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737721692565, Press = 3.88694861223132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8592.093 -8592.093 -8666.0952 -8666.0952 286.39613 286.39613 23661.397 23661.397 -1443.1798 -1443.1798 23000 -8589.0378 -8589.0378 -8664.7821 -8664.7821 293.13829 293.13829 23661.464 23661.464 453.71923 453.71923 Loop time of 31.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 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 | 31.178 | 31.178 | 31.178 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.41 Output | 0.00019173 | 0.00019173 | 0.00019173 | 0.0 | 0.00 Modify | 0.38783 | 0.38783 | 0.38783 | 0.0 | 1.22 Other | | 0.06583 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327352.0 ave 327352 max 327352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327352 Ave neighs/atom = 163.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735049202616, Press = -3.27599515989928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8589.0378 -8589.0378 -8664.7821 -8664.7821 293.13829 293.13829 23661.464 23661.464 453.71923 453.71923 24000 -8588.5179 -8588.5179 -8663.7289 -8663.7289 291.07437 291.07437 23665.911 23665.911 -1145.0495 -1145.0495 Loop time of 32.3479 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.914 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 | 31.761 | 31.761 | 31.761 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.40 Output | 0.0001519 | 0.0001519 | 0.0001519 | 0.0 | 0.00 Modify | 0.39072 | 0.39072 | 0.39072 | 0.0 | 1.21 Other | | 0.06596 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327254.0 ave 327254 max 327254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327254 Ave neighs/atom = 163.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815291789879, Press = 3.13184087845257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8588.5179 -8588.5179 -8663.7289 -8663.7289 291.07437 291.07437 23665.911 23665.911 -1145.0495 -1145.0495 25000 -8589.8325 -8589.8325 -8666.9181 -8666.9181 298.32932 298.32932 23615.634 23615.634 3576.4257 3576.4257 Loop time of 32.5956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.054 hours/ns, 30.679 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 | 31.995 | 31.995 | 31.995 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.41 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 1.23 Other | | 0.06651 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327394.0 ave 327394 max 327394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327394 Ave neighs/atom = 163.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779383668398, Press = -4.91869645511571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8589.8325 -8589.8325 -8666.9181 -8666.9181 298.32932 298.32932 23615.634 23615.634 3576.4257 3576.4257 26000 -8588.6618 -8588.6618 -8664.6225 -8664.6225 293.9759 293.9759 23664.688 23664.688 -1444.9103 -1444.9103 Loop time of 31.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.825 hours/ns, 31.478 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 | 31.189 | 31.189 | 31.189 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.40 Output | 0.00038817 | 0.00038817 | 0.00038817 | 0.0 | 0.00 Modify | 0.385 | 0.385 | 0.385 | 0.0 | 1.21 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327908.0 ave 327908 max 327908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327908 Ave neighs/atom = 163.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826293561846, Press = 0.900832616310269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8588.6618 -8588.6618 -8664.6225 -8664.6225 293.9759 293.9759 23664.688 23664.688 -1444.9103 -1444.9103 27000 -8593.4733 -8593.4733 -8669.8556 -8669.8556 295.60729 295.60729 23634.817 23634.817 1508.8137 1508.8137 Loop time of 31.6577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.794 hours/ns, 31.588 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 | 31.086 | 31.086 | 31.086 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.40 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.37964 | 0.37964 | 0.37964 | 0.0 | 1.20 Other | | 0.0652 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365.00 ave 5365 max 5365 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: 327608.0 ave 327608 max 327608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327608 Ave neighs/atom = 163.80400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756432766567, Press = -3.19465376630479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8593.4733 -8593.4733 -8669.8556 -8669.8556 295.60729 295.60729 23634.817 23634.817 1508.8137 1508.8137 28000 -8589.4813 -8589.4813 -8664.9356 -8664.9356 292.0161 292.0161 23666.468 23666.468 -723.98988 -723.98988 Loop time of 31.9222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.326 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 | 31.344 | 31.344 | 31.344 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.40 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.38514 | 0.38514 | 0.38514 | 0.0 | 1.21 Other | | 0.0654 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 327834.0 ave 327834 max 327834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327834 Ave neighs/atom = 163.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756557175448, Press = 0.286729789878474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8589.4813 -8589.4813 -8664.9356 -8664.9356 292.0161 292.0161 23666.468 23666.468 -723.98988 -723.98988 29000 -8586.4514 -8586.4514 -8662.6496 -8662.6496 294.89476 294.89476 23672.527 23672.527 -1385.9658 -1385.9658 Loop time of 30.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.283 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 | 30.416 | 30.416 | 30.416 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.41 Output | 0.00015274 | 0.00015274 | 0.00015274 | 0.0 | 0.00 Modify | 0.36948 | 0.36948 | 0.36948 | 0.0 | 1.19 Other | | 0.06435 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398.00 ave 5398 max 5398 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: 327154.0 ave 327154 max 327154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327154 Ave neighs/atom = 163.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831627223903, Press = -0.679598428986912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8586.4514 -8586.4514 -8662.6496 -8662.6496 294.89476 294.89476 23672.527 23672.527 -1385.9658 -1385.9658 30000 -8589.9243 -8589.9243 -8665.2181 -8665.2181 291.39487 291.39487 23634.902 23634.902 1480.2045 1480.2045 Loop time of 31.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.688 hours/ns, 31.974 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 | 30.711 | 30.711 | 30.711 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.41 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.37323 | 0.37323 | 0.37323 | 0.0 | 1.19 Other | | 0.0645 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 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: 327274.0 ave 327274 max 327274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327274 Ave neighs/atom = 163.63700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950875297403, Press = -1.24479904523147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8589.9243 -8589.9243 -8665.2181 -8665.2181 291.39487 291.39487 23634.902 23634.902 1480.2045 1480.2045 31000 -8588.2152 -8588.2152 -8663.0458 -8663.0458 289.60205 289.60205 23663.203 23663.203 318.1352 318.1352 Loop time of 31.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.832 hours/ns, 31.452 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 | 31.216 | 31.216 | 31.216 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.40 Output | 0.00019474 | 0.00019474 | 0.00019474 | 0.0 | 0.00 Modify | 0.38525 | 0.38525 | 0.38525 | 0.0 | 1.21 Other | | 0.06525 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359.00 ave 5359 max 5359 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: 327810.0 ave 327810 max 327810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327810 Ave neighs/atom = 163.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990711117038, Press = 0.784596739679061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8588.2152 -8588.2152 -8663.0458 -8663.0458 289.60205 289.60205 23663.203 23663.203 318.1352 318.1352 32000 -8592.5092 -8592.5092 -8665.5895 -8665.5895 282.82804 282.82804 23655.06 23655.06 -92.304381 -92.304381 Loop time of 31.2503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.681 hours/ns, 32.000 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 | 30.683 | 30.683 | 30.683 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.41 Output | 0.00020235 | 0.00020235 | 0.00020235 | 0.0 | 0.00 Modify | 0.3749 | 0.3749 | 0.3749 | 0.0 | 1.20 Other | | 0.06562 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 327432.0 ave 327432 max 327432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327432 Ave neighs/atom = 163.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89570634448, Press = -2.24246875242812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8592.5092 -8592.5092 -8665.5895 -8665.5895 282.82804 282.82804 23655.06 23655.06 -92.304381 -92.304381 33000 -8588.153 -8588.153 -8665.3178 -8665.3178 298.63582 298.63582 23662.376 23662.376 -996.04952 -996.04952 Loop time of 31.4134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.726 hours/ns, 31.834 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 | 30.846 | 30.846 | 30.846 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.40 Output | 0.0002007 | 0.0002007 | 0.0002007 | 0.0 | 0.00 Modify | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.20 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 327534.0 ave 327534 max 327534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327534 Ave neighs/atom = 163.76700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897764652196, Press = -0.561890923062249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8588.153 -8588.153 -8665.3178 -8665.3178 298.63582 298.63582 23662.376 23662.376 -996.04952 -996.04952 34000 -8588.1679 -8588.1679 -8664.4626 -8664.4626 295.26845 295.26845 23633.71 23633.71 1692.2363 1692.2363 Loop time of 31.3329 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.915 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 | 30.765 | 30.765 | 30.765 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.40 Output | 0.00015775 | 0.00015775 | 0.00015775 | 0.0 | 0.00 Modify | 0.37751 | 0.37751 | 0.37751 | 0.0 | 1.20 Other | | 0.0648 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327366.0 ave 327366 max 327366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327366 Ave neighs/atom = 163.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843950598486, Press = 1.23879604154244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8588.1679 -8588.1679 -8664.4626 -8664.4626 295.26845 295.26845 23633.71 23633.71 1692.2363 1692.2363 35000 -8592.3304 -8592.3304 -8666.9138 -8666.9138 288.64534 288.64534 23633.589 23633.589 2073.2604 2073.2604 Loop time of 32.0694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.182 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 | 31.483 | 31.483 | 31.483 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.40 Output | 0.00014858 | 0.00014858 | 0.00014858 | 0.0 | 0.00 Modify | 0.3911 | 0.3911 | 0.3911 | 0.0 | 1.22 Other | | 0.06573 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327818.0 ave 327818 max 327818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327818 Ave neighs/atom = 163.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787399717658, Press = -2.10874635349444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8592.3304 -8592.3304 -8666.9138 -8666.9138 288.64534 288.64534 23633.589 23633.589 2073.2604 2073.2604 36000 -8589.3874 -8589.3874 -8664.5653 -8664.5653 290.94628 290.94628 23667.566 23667.566 -1799.171 -1799.171 Loop time of 31.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.682 hours/ns, 31.993 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 | 30.69 | 30.69 | 30.69 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.40 Output | 0.00015203 | 0.00015203 | 0.00015203 | 0.0 | 0.00 Modify | 0.37644 | 0.37644 | 0.37644 | 0.0 | 1.20 Other | | 0.06449 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 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: 327970.0 ave 327970 max 327970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327970 Ave neighs/atom = 163.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793192562921, Press = -0.65455795180103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8589.3874 -8589.3874 -8664.5653 -8664.5653 290.94628 290.94628 23667.566 23667.566 -1799.171 -1799.171 37000 -8588.8461 -8588.8461 -8663.9712 -8663.9712 290.74196 290.74196 23659.76 23659.76 742.91101 742.91101 Loop time of 31.3991 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.722 hours/ns, 31.848 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 | 30.833 | 30.833 | 30.833 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.40 Output | 0.00015769 | 0.00015769 | 0.00015769 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 1.19 Other | | 0.06531 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 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: 327610.0 ave 327610 max 327610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327610 Ave neighs/atom = 163.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794894755994, Press = 0.823501193480782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8588.8461 -8588.8461 -8663.9712 -8663.9712 290.74196 290.74196 23659.76 23659.76 742.91101 742.91101 38000 -8589.522 -8589.522 -8665.3818 -8665.3818 293.58512 293.58512 23652.382 23652.382 1231.8379 1231.8379 Loop time of 31.5756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.670 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 | 31.001 | 31.001 | 31.001 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.40 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 1.21 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327536.0 ave 327536 max 327536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327536 Ave neighs/atom = 163.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812665980052, Press = -4.70067518709979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8589.522 -8589.522 -8665.3818 -8665.3818 293.58512 293.58512 23652.382 23652.382 1231.8379 1231.8379 39000 -8585.4427 -8585.4427 -8663.8218 -8663.8218 303.33552 303.33552 23674.319 23674.319 -1566.4382 -1566.4382 Loop time of 31.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.783 hours/ns, 31.626 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 | 31.051 | 31.051 | 31.051 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.40 Output | 0.00015876 | 0.00015876 | 0.00015876 | 0.0 | 0.00 Modify | 0.37641 | 0.37641 | 0.37641 | 0.0 | 1.19 Other | | 0.06431 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327452.0 ave 327452 max 327452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327452 Ave neighs/atom = 163.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881782287432, Press = 1.87190770901629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8585.4427 -8585.4427 -8663.8218 -8663.8218 303.33552 303.33552 23674.319 23674.319 -1566.4382 -1566.4382 40000 -8591.2574 -8591.2574 -8666.4861 -8666.4861 291.14287 291.14287 23673.111 23673.111 -2450.9742 -2450.9742 Loop time of 31.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.615 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 | 31.053 | 31.053 | 31.053 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.41 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.38244 | 0.38244 | 0.38244 | 0.0 | 1.21 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 327084.0 ave 327084 max 327084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327084 Ave neighs/atom = 163.54200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921214198167, Press = -1.17990175950494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8591.2574 -8591.2574 -8666.4861 -8666.4861 291.14287 291.14287 23673.111 23673.111 -2450.9742 -2450.9742 41000 -8587.8399 -8587.8399 -8665.4644 -8665.4644 300.41495 300.41495 23685.898 23685.898 -2904.8003 -2904.8003 Loop time of 31.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 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 | 30.939 | 30.939 | 30.939 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.40 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.3799 | 0.3799 | 0.3799 | 0.0 | 1.21 Other | | 0.06482 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 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: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907847536609, Press = -0.226310317765601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8587.8399 -8587.8399 -8665.4644 -8665.4644 300.41495 300.41495 23685.898 23685.898 -2904.8003 -2904.8003 42000 -8590.3759 -8590.3759 -8665.8499 -8665.8499 292.09201 292.09201 23648.297 23648.297 1190.2203 1190.2203 Loop time of 31.4091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.751 ns/day, 8.725 hours/ns, 31.838 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 | 30.836 | 30.836 | 30.836 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.41 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.37975 | 0.37975 | 0.37975 | 0.0 | 1.21 Other | | 0.06551 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387.00 ave 5387 max 5387 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: 327006.0 ave 327006 max 327006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327006 Ave neighs/atom = 163.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902743915584, Press = -0.60948013462448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8590.3759 -8590.3759 -8665.8499 -8665.8499 292.09201 292.09201 23648.297 23648.297 1190.2203 1190.2203 43000 -8585.5813 -8585.5813 -8661.9266 -8661.9266 295.46423 295.46423 23684.515 23684.515 -2127.2587 -2127.2587 Loop time of 31.7533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.493 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 | 31.171 | 31.171 | 31.171 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.41 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.38699 | 0.38699 | 0.38699 | 0.0 | 1.22 Other | | 0.06619 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 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: 327508.0 ave 327508 max 327508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327508 Ave neighs/atom = 163.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940865996702, Press = 0.144099001408352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8585.5813 -8585.5813 -8661.9266 -8661.9266 295.46423 295.46423 23684.515 23684.515 -2127.2587 -2127.2587 44000 -8589.387 -8589.387 -8664.9748 -8664.9748 292.53249 292.53249 23679.012 23679.012 -1271.1811 -1271.1811 Loop time of 31.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.930 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 | 30.751 | 30.751 | 30.751 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 0.40 Output | 0.00015581 | 0.00015581 | 0.00015581 | 0.0 | 0.00 Modify | 0.37597 | 0.37597 | 0.37597 | 0.0 | 1.20 Other | | 0.06476 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5353.00 ave 5353 max 5353 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: 327346.0 ave 327346 max 327346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327346 Ave neighs/atom = 163.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977415591718, Press = -0.548412911443271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8589.387 -8589.387 -8664.9748 -8664.9748 292.53249 292.53249 23679.012 23679.012 -1271.1811 -1271.1811 45000 -8590.9927 -8590.9927 -8665.3897 -8665.3897 287.92415 287.92415 23652.832 23652.832 1056.3673 1056.3673 Loop time of 31.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.019 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 | 30.669 | 30.669 | 30.669 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.40 Output | 0.00015216 | 0.00015216 | 0.00015216 | 0.0 | 0.00 Modify | 0.37224 | 0.37224 | 0.37224 | 0.0 | 1.19 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 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: 327124.0 ave 327124 max 327124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327124 Ave neighs/atom = 163.56200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029958552125, Press = -0.838896196348968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8590.9927 -8590.9927 -8665.3897 -8665.3897 287.92415 287.92415 23652.832 23652.832 1056.3673 1056.3673 46000 -8588.7037 -8588.7037 -8665.0866 -8665.0866 295.60995 295.60995 23652.37 23652.37 24.338684 24.338684 Loop time of 31.4387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 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 | 30.866 | 30.866 | 30.866 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.40 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 1.21 Other | | 0.06522 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 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: 327626.0 ave 327626 max 327626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327626 Ave neighs/atom = 163.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01797682162, Press = -0.266448315440737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8588.7037 -8588.7037 -8665.0866 -8665.0866 295.60995 295.60995 23652.37 23652.37 24.338684 24.338684 47000 -8587.5797 -8587.5797 -8664.7063 -8664.7063 298.48807 298.48807 23690.819 23690.819 -1930.4191 -1930.4191 Loop time of 31.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.149 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 | 30.54 | 30.54 | 30.54 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.41 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.37459 | 0.37459 | 0.37459 | 0.0 | 1.20 Other | | 0.06404 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 327468.0 ave 327468 max 327468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327468 Ave neighs/atom = 163.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966550597659, Press = -2.60800954244363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8587.5797 -8587.5797 -8664.7063 -8664.7063 298.48807 298.48807 23690.819 23690.819 -1930.4191 -1930.4191 48000 -8593.3485 -8593.3485 -8668.3328 -8668.3328 290.19697 290.19697 23626.395 23626.395 2174.5224 2174.5224 Loop time of 31.7347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.511 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 | 31.16 | 31.16 | 31.16 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.40 Output | 0.00015284 | 0.00015284 | 0.00015284 | 0.0 | 0.00 Modify | 0.38108 | 0.38108 | 0.38108 | 0.0 | 1.20 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 326612.0 ave 326612 max 326612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326612 Ave neighs/atom = 163.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968699866101, Press = 1.38895301905247 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8593.3485 -8593.3485 -8668.3328 -8668.3328 290.19697 290.19697 23626.395 23626.395 2174.5224 2174.5224 49000 -8587.4753 -8587.4753 -8664.7299 -8664.7299 298.98323 298.98323 23673.088 23673.088 -966.12954 -966.12954 Loop time of 32.2125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.044 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 | 31.625 | 31.625 | 31.625 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.41 Output | 0.00019773 | 0.00019773 | 0.00019773 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 1.21 Other | | 0.06631 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 328126.0 ave 328126 max 328126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328126 Ave neighs/atom = 164.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923735142194, Press = -2.58200574828772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8587.4753 -8587.4753 -8664.7299 -8664.7299 298.98323 298.98323 23673.088 23673.088 -966.12954 -966.12954 50000 -8589.3232 -8589.3232 -8664.3075 -8664.3075 290.19721 290.19721 23651.862 23651.862 184.68597 184.68597 Loop time of 31.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.490 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 | 31.18 | 31.18 | 31.18 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.40 Output | 0.00015126 | 0.00015126 | 0.00015126 | 0.0 | 0.00 Modify | 0.38208 | 0.38208 | 0.38208 | 0.0 | 1.20 Other | | 0.06519 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 327168.0 ave 327168 max 327168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327168 Ave neighs/atom = 163.58400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915003656945, Press = 0.717009166281151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8589.3232 -8589.3232 -8664.3075 -8664.3075 290.19721 290.19721 23651.862 23651.862 184.68597 184.68597 51000 -8591.6339 -8591.6339 -8664.6014 -8664.6014 282.39177 282.39177 23655.79 23655.79 756.94216 756.94216 Loop time of 31.6957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.550 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 | 31.12 | 31.12 | 31.12 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.40 Output | 0.00019484 | 0.00019484 | 0.00019484 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 1.20 Other | | 0.06538 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327592.0 ave 327592 max 327592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327592 Ave neighs/atom = 163.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927751560339, Press = 0.140816070324463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8591.6339 -8591.6339 -8664.6014 -8664.6014 282.39177 282.39177 23655.79 23655.79 756.94216 756.94216 52000 -8587.1185 -8587.1185 -8664.2185 -8664.2185 298.38511 298.38511 23679.512 23679.512 -2629.9138 -2629.9138 Loop time of 31.7958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.832 hours/ns, 31.451 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 | 31.216 | 31.216 | 31.216 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.41 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.38554 | 0.38554 | 0.38554 | 0.0 | 1.21 Other | | 0.06521 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327644.0 ave 327644 max 327644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327644 Ave neighs/atom = 163.82200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943523393146, Press = -1.51498807455991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8587.1185 -8587.1185 -8664.2185 -8664.2185 298.38511 298.38511 23679.512 23679.512 -2629.9138 -2629.9138 53000 -8590.5865 -8590.5865 -8666.3239 -8666.3239 293.11135 293.11135 23634.682 23634.682 1527.3175 1527.3175 Loop time of 31.5825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.773 hours/ns, 31.663 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 | 31.01 | 31.01 | 31.01 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.37874 | 0.37874 | 0.37874 | 0.0 | 1.20 Other | | 0.06656 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 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: 327052.0 ave 327052 max 327052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327052 Ave neighs/atom = 163.52600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976499078643, Press = 1.44965222471658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8590.5865 -8590.5865 -8666.3239 -8666.3239 293.11135 293.11135 23634.682 23634.682 1527.3175 1527.3175 54000 -8586.8654 -8586.8654 -8662.9917 -8662.9917 294.61644 294.61644 23667.678 23667.678 146.26169 146.26169 Loop time of 31.6976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.548 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 | 31.118 | 31.118 | 31.118 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.40 Output | 0.00015437 | 0.00015437 | 0.00015437 | 0.0 | 0.00 Modify | 0.38584 | 0.38584 | 0.38584 | 0.0 | 1.22 Other | | 0.06571 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 327770.0 ave 327770 max 327770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327770 Ave neighs/atom = 163.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0132479347, Press = -0.961384805629312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8586.8654 -8586.8654 -8662.9917 -8662.9917 294.61644 294.61644 23667.678 23667.678 146.26169 146.26169 55000 -8592.7301 -8592.7301 -8665.2388 -8665.2388 280.6163 280.6163 23647.264 23647.264 942.27143 942.27143 Loop time of 31.3963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.851 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 | 30.825 | 30.825 | 30.825 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.41 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.37908 | 0.37908 | 0.37908 | 0.0 | 1.21 Other | | 0.06455 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327280.0 ave 327280 max 327280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327280 Ave neig/atom = 163.43500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.682882103923, Press = 0.0314999902142796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8578.472 -8578.472 -8658.2474 -8658.2474 308.73894 308.73894 23672.753 23672.753 -2032.737 -2032.737 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 Loop time of 32.0203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.230 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 | 31.435 | 31.435 | 31.435 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.41 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.38914 | 0.38914 | 0.38914 | 0.0 | 1.22 Other | | 0.06542 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 326862.0 ave 326862 max 326862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326862 Ave neighs/atom = 163.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726181232592, Press = -1.59880436663665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 Loop time of 31.6937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.552 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 | 31.119 | 31.119 | 31.119 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.40 Output | 0.00019365 | 0.00019365 | 0.00019365 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 1.20 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 327186.0 ave 327186 max 327186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327186 Ave neighs/atom = 163.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739245681034, Press = -1.69635652006945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 Loop time of 31.7557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.490 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 | 31.182 | 31.182 | 31.182 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 1.20 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 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: 327434.0 ave 327434 max 327434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327434 Ave neighs/atom = 163.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801859764885, Press = -0.723279845655575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 Loop time of 30.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.288 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 | 30.414 | 30.414 | 30.414 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.41 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.36694 | 0.36694 | 0.36694 | 0.0 | 1.18 Other | | 0.06435 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327574.0 ave 327574 max 327574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327574 Ave neighs/atom = 163.78700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804271965069, Press = -2.74776499230907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 Loop time of 31.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 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 | 31.148 | 31.148 | 31.148 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.40 Output | 0.00020199 | 0.00020199 | 0.00020199 | 0.0 | 0.00 Modify | 0.38027 | 0.38027 | 0.38027 | 0.0 | 1.20 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 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: 326948.0 ave 326948 max 326948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326948 Ave neighs/atom = 163.47400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838930905297, Press = 0.192207055071504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 Loop time of 31.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.682 hours/ns, 31.993 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 | 30.698 | 30.698 | 30.698 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.40 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36815 | 0.36815 | 0.36815 | 0.0 | 1.18 Other | | 0.06496 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327844.0 ave 327844 max 327844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327844 Ave neighs/atom = 163.92200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900426008847, Press = -1.58363328300061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 Loop time of 30.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.614 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 | 30.11 | 30.11 | 30.11 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.40 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.19 Other | | 0.06488 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327026.0 ave 327026 max 327026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327026 Ave neighs/atom = 163.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910775946239, Press = -1.37045765105027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 Loop time of 31.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.874 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 | 30.808 | 30.808 | 30.808 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.40 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.37463 | 0.37463 | 0.37463 | 0.0 | 1.19 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327466.0 ave 327466 max 327466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327466 Ave neighs/atom = 163.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88758070394, Press = 0.0475170168963198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 Loop time of 31.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.632 hours/ns, 32.178 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 | 30.52 | 30.52 | 30.52 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.40 Output | 0.00015076 | 0.00015076 | 0.00015076 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.18 Other | | 0.06491 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 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: 327792.0 ave 327792 max 327792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327792 Ave neighs/atom = 163.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88230642432, Press = -0.301386661969297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 Loop time of 31.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.868 hours/ns, 31.323 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 | 31.343 | 31.343 | 31.343 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.41 Output | 0.00015184 | 0.00015184 | 0.00015184 | 0.0 | 0.00 Modify | 0.38643 | 0.38643 | 0.38643 | 0.0 | 1.21 Other | | 0.06556 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327076.0 ave 327076 max 327076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327076 Ave neighs/atom = 163.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86627300393, Press = -1.00932268083897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 Loop time of 31.7625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 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 | 31.19 | 31.19 | 31.19 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.40 Output | 0.00015309 | 0.00015309 | 0.00015309 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 1.20 Other | | 0.065 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 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: 327138.0 ave 327138 max 327138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327138 Ave neighs/atom = 163.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869892612097, Press = -2.2788148086404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 Loop time of 31.5333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.712 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 | 30.961 | 30.961 | 30.961 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.40 Output | 0.00015006 | 0.00015006 | 0.00015006 | 0.0 | 0.00 Modify | 0.37946 | 0.37946 | 0.37946 | 0.0 | 1.20 Other | | 0.06554 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 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: 327258.0 ave 327258 max 327258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327258 Ave neighs/atom = 163.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852708074852, Press = -0.212524783987882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 Loop time of 32.3848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 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 | 31.791 | 31.791 | 31.791 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.40 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.39652 | 0.39652 | 0.39652 | 0.0 | 1.22 Other | | 0.06625 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 327342.0 ave 327342 max 327342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327342 Ave neighs/atom = 163.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81771466975, Press = 0.27606176061748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 Loop time of 31.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.449 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 | 31.22 | 31.22 | 31.22 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.40 Output | 0.00015868 | 0.00015868 | 0.00015868 | 0.0 | 0.00 Modify | 0.38398 | 0.38398 | 0.38398 | 0.0 | 1.21 Other | | 0.0658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 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: 326822.0 ave 326822 max 326822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326822 Ave neighs/atom = 163.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812793678714, Press = -1.08696440105438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 Loop time of 30.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.426 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 | 30.284 | 30.284 | 30.284 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.41 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.36587 | 0.36587 | 0.36587 | 0.0 | 1.19 Other | | 0.06449 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805483286798, Press = -0.683411315927271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 Loop time of 30.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.733 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 | 29.998 | 29.998 | 29.998 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.40 Output | 0.0002032 | 0.0002032 | 0.0002032 | 0.0 | 0.00 Modify | 0.36388 | 0.36388 | 0.36388 | 0.0 | 1.19 Other | | 0.06431 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327736.0 ave 327736 max 327736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327736 Ave neighs/atom = 163.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787047134477, Press = -1.30097462750261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 Loop time of 30.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.771 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 | 29.965 | 29.965 | 29.965 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.40 Output | 0.00019359 | 0.00019359 | 0.00019359 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 1.19 Other | | 0.06478 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 327088.0 ave 327088 max 327088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327088 Ave neighs/atom = 163.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750686037426, Press = -1.06278151475299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 Loop time of 31.0922 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.531 | 30.531 | 30.531 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.41 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.19 Other | | 0.06447 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327152.0 ave 327152 max 327152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327152 Ave neighs/atom = 163.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751961092782, Press = -0.385215118607846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 Loop time of 31.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.644 hours/ns, 32.134 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 | 30.558 | 30.558 | 30.558 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.40 Output | 0.00045348 | 0.00045348 | 0.00045348 | 0.0 | 0.00 Modify | 0.37226 | 0.37226 | 0.37226 | 0.0 | 1.20 Other | | 0.06454 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 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: 327136.0 ave 327136 max 327136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327136 Ave neighs/atom = 163.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726484053364, Press = -1.51796843885785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 Loop time of 31.4204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.849 | 30.849 | 30.849 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.40 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.37934 | 0.37934 | 0.37934 | 0.0 | 1.21 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 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: 326892.0 ave 326892 max 326892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326892 Ave neighs/atom = 163.44600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731597469917, Press = -1.61899888793421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 Loop time of 31.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.711 hours/ns, 31.888 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 | 30.793 | 30.793 | 30.793 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.40 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.37549 | 0.37549 | 0.37549 | 0.0 | 1.20 Other | | 0.06469 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 327530.0 ave 327530 max 327530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327530 Ave neighs/atom = 163.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737210562797, Press = 0.20871193504566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 Loop time of 31.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.594 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 | 31.081 | 31.081 | 31.081 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.40 Output | 0.00015598 | 0.00015598 | 0.00015598 | 0.0 | 0.00 Modify | 0.37689 | 0.37689 | 0.37689 | 0.0 | 1.19 Other | | 0.066 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327438.0 ave 327438 max 327438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327438 Ave neighs/atom = 163.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741004350982, Press = 0.00635447990087782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 Loop time of 31.18 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.661 hours/ns, 32.072 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 | 30.615 | 30.615 | 30.615 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.40 Output | 0.0001507 | 0.0001507 | 0.0001507 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 1.20 Other | | 0.06549 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 326914.0 ave 326914 max 326914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326914 Ave neighs/atom = 163.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.701598418188, Press = -1.39028711856898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 Loop time of 31.4389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 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 | 30.862 | 30.862 | 30.862 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.40 Output | 0.00015718 | 0.00015718 | 0.00015718 | 0.0 | 0.00 Modify | 0.384 | 0.384 | 0.384 | 0.0 | 1.22 Other | | 0.06565 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 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: 327518.0 ave 327518 max 327518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327518 Ave neighs/atom = 163.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.700448847227, Press = -0.4205847333728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 Loop time of 30.907 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.585 hours/ns, 32.355 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 | 30.351 | 30.351 | 30.351 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.40 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 1.19 Other | | 0.06413 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 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: 327080.0 ave 327080 max 327080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327080 Ave neighs/atom = 163.54000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68820189599, Press = -0.429095892641749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 Loop time of 31.2683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.981 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 | 30.702 | 30.702 | 30.702 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.41 Output | 0.00015282 | 0.00015282 | 0.00015282 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 1.20 Other | | 0.06516 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 327018.0 ave 327018 max 327018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327018 Ave neighs/atom = 163.50900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693426794024, Press = -0.831468431802351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 Loop time of 31.557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.689 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 | 30.983 | 30.983 | 30.983 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.41 Output | 0.00015219 | 0.00015219 | 0.00015219 | 0.0 | 0.00 Modify | 0.37968 | 0.37968 | 0.37968 | 0.0 | 1.20 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 326586.0 ave 326586 max 326586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326586 Ave neighs/atom = 163.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.729143008445, Press = -1.4041041561728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 Loop time of 31.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.710 hours/ns, 31.893 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 | 30.791 | 30.791 | 30.791 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.40 Output | 0.00019718 | 0.00019718 | 0.00019718 | 0.0 | 0.00 Modify | 0.373 | 0.373 | 0.373 | 0.0 | 1.19 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327678.0 ave 327678 max 327678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327678 Ave neighs/atom = 163.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762016047674, Press = 0.235275811747934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 Loop time of 31.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 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 | 31.148 | 31.148 | 31.148 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.40 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 1.20 Other | | 0.06461 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327300.0 ave 327300 max 327300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327300 Ave neighs/atom = 163.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769406077072, Press = -0.342834858056813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 Loop time of 30.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.337 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 | 30.362 | 30.362 | 30.362 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.126 | 0.126 | 0.126 | 0.0 | 0.41 Output | 0.00019564 | 0.00019564 | 0.00019564 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 1.20 Other | | 0.06497 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327358.0 ave 327358 max 327358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327358 Ave neighs/atom = 163.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741117990472, Press = -0.917972126343728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 Loop time of 31.852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.848 hours/ns, 31.395 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 | 31.28 | 31.28 | 31.28 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.40 Output | 0.00015742 | 0.00015742 | 0.00015742 | 0.0 | 0.00 Modify | 0.37881 | 0.37881 | 0.37881 | 0.0 | 1.19 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 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: 326816.0 ave 326816 max 326816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326816 Ave neighs/atom = 163.40800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73799297626, Press = -1.09795985466232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 Loop time of 31.4684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.778 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 | 30.9 | 30.9 | 30.9 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.40 Output | 0.00015876 | 0.00015876 | 0.00015876 | 0.0 | 0.00 Modify | 0.37585 | 0.37585 | 0.37585 | 0.0 | 1.19 Other | | 0.06561 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 327924.0 ave 327924 max 327924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327924 Ave neighs/atom = 163.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728750365444, Press = 0.133647229927998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 Loop time of 31.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.687 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 | 30.978 | 30.978 | 30.978 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.41 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.38575 | 0.38575 | 0.38575 | 0.0 | 1.22 Other | | 0.06595 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 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: 327598.0 ave 327598 max 327598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327598 Ave neighs/atom = 163.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.767376294963, Press = -0.630305489781679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 Loop time of 32.9834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.162 hours/ns, 30.318 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 | 32.388 | 32.388 | 32.388 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.40 Output | 0.00015843 | 0.00015843 | 0.00015843 | 0.0 | 0.00 Modify | 0.39761 | 0.39761 | 0.39761 | 0.0 | 1.21 Other | | 0.06581 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327116.0 ave 327116 max 327116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327116 Ave neighs/atom = 163.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778918055242, Press = -0.94690024657335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 Loop time of 31.233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 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 | 30.666 | 30.666 | 30.666 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.40 Output | 0.00015517 | 0.00015517 | 0.00015517 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 1.20 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 327286.0 ave 327286 max 327286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327286 Ave neighs/atom = 163.64300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774275682429, Press = -1.31464821661672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 Loop time of 31.2466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.003 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 | 30.683 | 30.683 | 30.683 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.40 Output | 0.00015766 | 0.00015766 | 0.00015766 | 0.0 | 0.00 Modify | 0.37257 | 0.37257 | 0.37257 | 0.0 | 1.19 Other | | 0.06531 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327404.0 ave 327404 max 327404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327404 Ave neighs/atom = 163.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771872666891, Press = 0.201527565613717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 Loop time of 31.5944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 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 | 31.024 | 31.024 | 31.024 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.41 Output | 0.00015814 | 0.00015814 | 0.00015814 | 0.0 | 0.00 Modify | 0.37638 | 0.37638 | 0.37638 | 0.0 | 1.19 Other | | 0.0657 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 327592.0 ave 327592 max 327592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327592 Ave neighs/atom = 163.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776528406482, Press = -0.652375323982443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 Loop time of 30.8896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.373 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 | 30.328 | 30.328 | 30.328 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.41 Output | 0.00020512 | 0.00020512 | 0.00020512 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 1.20 Other | | 0.06508 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327178.0 ave 327178 max 327178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327178 Ave neighs/atom = 163.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773572969918, Press = -1.0669026161934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 Loop time of 31.0089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.614 hours/ns, 32.249 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 | 30.444 | 30.444 | 30.444 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.41 Output | 0.00015253 | 0.00015253 | 0.00015253 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 1.20 Other | | 0.0652 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 326958.0 ave 326958 max 326958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326958 Ave neighs/atom = 163.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.745765128534, Press = -0.73788541642671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 Loop time of 30.9765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.283 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 | 30.421 | 30.421 | 30.421 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.40 Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 1.18 Other | | 0.06537 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327382.0 ave 327382 max 327382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327382 Ave neighs/atom = 163.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755246029255, Press = -0.46301436969978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 Loop time of 31.4536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 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 | 30.884 | 30.884 | 30.884 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.40 Output | 0.00015248 | 0.00015248 | 0.00015248 | 0.0 | 0.00 Modify | 0.37806 | 0.37806 | 0.37806 | 0.0 | 1.20 Other | | 0.06539 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 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: 327156.0 ave 327156 max 327156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327156 Ave neighs/atom = 163.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758061816305, Press = -1.46151212035445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 Loop time of 30.6622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 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 | 30.112 | 30.112 | 30.112 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.40 Output | 0.00015735 | 0.00015735 | 0.00015735 | 0.0 | 0.00 Modify | 0.36176 | 0.36176 | 0.36176 | 0.0 | 1.18 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327122.0 ave 327122 max 327122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327122 Ave neighs/atom = 163.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747798413425, Press = -1.35689809474056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 Loop time of 30.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.576 hours/ns, 32.388 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 | 30.319 | 30.319 | 30.319 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.41 Output | 0.00015703 | 0.00015703 | 0.00015703 | 0.0 | 0.00 Modify | 0.36577 | 0.36577 | 0.36577 | 0.0 | 1.18 Other | | 0.06489 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327408.0 ave 327408 max 327408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327408 Ave neighs/atom = 163.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725574875368, Press = 0.00570206075663551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 Loop time of 31.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.944 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 | 30.735 | 30.735 | 30.735 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.41 Output | 0.00015606 | 0.00015606 | 0.00015606 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 1.21 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 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: 327480.0 ave 327480 max 327480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327480 Ave neighs/atom = 163.74000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750789451472, Press = -0.835600427661127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 Loop time of 32.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.897 hours/ns, 31.220 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 | 31.449 | 31.449 | 31.449 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.40 Output | 0.00014862 | 0.00014862 | 0.00014862 | 0.0 | 0.00 Modify | 0.38718 | 0.38718 | 0.38718 | 0.0 | 1.21 Other | | 0.06548 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 327048.0 ave 327048 max 327048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327048 Ave neighs/atom = 163.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764372959281, Press = -0.314682072680858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 Loop time of 31.3729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.875 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 | 30.808 | 30.808 | 30.808 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.40 Output | 0.00015359 | 0.00015359 | 0.00015359 | 0.0 | 0.00 Modify | 0.37341 | 0.37341 | 0.37341 | 0.0 | 1.19 Other | | 0.0648 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327544.0 ave 327544 max 327544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327544 Ave neighs/atom = 163.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758223753831, Press = -0.339382464599014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 Loop time of 30.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.803 ns/day, 8.564 hours/ns, 32.436 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 | 30.27 | 30.27 | 30.27 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.40 Output | 0.00015737 | 0.00015737 | 0.00015737 | 0.0 | 0.00 Modify | 0.37012 | 0.37012 | 0.37012 | 0.0 | 1.20 Other | | 0.06475 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 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: 327198.0 ave 327198 max 327198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327198 Ave neighs/atom = 163.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735429945959, Press = -1.37349295852726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 Loop time of 31.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.184 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 | 30.507 | 30.507 | 30.507 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.40 Output | 0.0001985 | 0.0001985 | 0.0001985 | 0.0 | 0.00 Modify | 0.37359 | 0.37359 | 0.37359 | 0.0 | 1.20 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.722546702496, Press = -0.449917395113059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 Loop time of 31.8331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.843 hours/ns, 31.414 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 | 31.255 | 31.255 | 31.255 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.40 Output | 0.00015229 | 0.00015229 | 0.00015229 | 0.0 | 0.00 Modify | 0.38421 | 0.38421 | 0.38421 | 0.0 | 1.21 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 327260.0 ave 327260 max 327260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327260 Ave neighs/atom = 163.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.749890955248, Press = -1.35574008917678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 Loop time of 31.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 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 | 31.163 | 31.163 | 31.163 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.40 Output | 0.0001966 | 0.0001966 | 0.0001966 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 1.21 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 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: 326812.0 ave 326812 max 326812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326812 Ave neighs/atom = 163.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776829123852, Press = -1.2388079900057 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 Loop time of 31.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.967 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 | 30.723 | 30.723 | 30.723 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.40 Output | 0.00015256 | 0.00015256 | 0.00015256 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.18 Other | | 0.06451 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327216.0 ave 327216 max 327216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327216 Ave neighs/atom = 163.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791607623643, Press = -0.72864049228873 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 Loop time of 31.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 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 | 31.297 | 31.297 | 31.297 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.40 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.38878 | 0.38878 | 0.38878 | 0.0 | 1.22 Other | | 0.0655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 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: 327542.0 ave 327542 max 327542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327542 Ave neighs/atom = 163.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815387333264, Press = -0.128040252189521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 Loop time of 31.7478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.498 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 | 31.173 | 31.173 | 31.173 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.40 Output | 0.00015711 | 0.00015711 | 0.00015711 | 0.0 | 0.00 Modify | 0.38217 | 0.38217 | 0.38217 | 0.0 | 1.20 Other | | 0.06491 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 327720.0 ave 327720 max 327720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327720 Ave neighs/atom = 163.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833665312326, Press = -0.726141062600851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 Loop time of 30.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.776 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 | 29.958 | 29.958 | 29.958 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.40 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.36426 | 0.36426 | 0.36426 | 0.0 | 1.19 Other | | 0.0645 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 326336.0 ave 326336 max 326336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326336 Ave neighs/atom = 163.16800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860881705015, Press = -1.1263941201203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 Loop time of 31.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.929 | 30.929 | 30.929 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.41 Output | 0.00019139 | 0.00019139 | 0.00019139 | 0.0 | 0.00 Modify | 0.38438 | 0.38438 | 0.38438 | 0.0 | 1.22 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 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: 326894.0 ave 326894 max 326894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326894 Ave neighs/atom = 163.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885072386286, Press = -1.06574242892943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 Loop time of 31.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.763 hours/ns, 31.698 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 | 30.972 | 30.972 | 30.972 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.40 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.38253 | 0.38253 | 0.38253 | 0.0 | 1.21 Other | | 0.06536 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327500.0 ave 327500 max 327500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327500 Ave neighs/atom = 163.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887642591304, Press = -0.560312793007343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 Loop time of 31.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.283 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 | 31.379 | 31.379 | 31.379 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.40 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.39148 | 0.39148 | 0.39148 | 0.0 | 1.22 Other | | 0.06604 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 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: 327270.0 ave 327270 max 327270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327270 Ave neighs/atom = 163.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904921999426, Press = -0.775373836351163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 Loop time of 31.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.797 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 | 30.882 | 30.882 | 30.882 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.41 Output | 0.00015227 | 0.00015227 | 0.00015227 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 1.19 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 327166.0 ave 327166 max 327166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327166 Ave neighs/atom = 163.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902730918587, Press = -0.720920836851231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 Loop time of 30.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 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 | 30.132 | 30.132 | 30.132 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.40 Output | 0.0001508 | 0.0001508 | 0.0001508 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 1.18 Other | | 0.06453 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 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: 327428.0 ave 327428 max 327428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327428 Ave neighs/atom = 163.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899358119834, Press = -0.269495474946285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 Loop time of 31.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.001 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 | 30.689 | 30.689 | 30.689 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.40 Output | 0.00019587 | 0.00019587 | 0.00019587 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 1.18 Other | | 0.06464 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 327344.0 ave 327344 max 327344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327344 Ave neighs/atom = 163.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893498124178, Press = -0.874423826521392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 Loop time of 31.3985 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.722 hours/ns, 31.849 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 | 30.831 | 30.831 | 30.831 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.40 Output | 0.00014972 | 0.00014972 | 0.00014972 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 1.20 Other | | 0.06447 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327302.0 ave 327302 max 327302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327302 Ave neighs/atom = 163.65100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871164213544, Press = -0.623019079602941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 Loop time of 30.972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.287 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 | 30.414 | 30.414 | 30.414 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.40 Output | 0.00015243 | 0.00015243 | 0.00015243 | 0.0 | 0.00 Modify | 0.36817 | 0.36817 | 0.36817 | 0.0 | 1.19 Other | | 0.06456 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 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: 327484.0 ave 327484 max 327484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327484 Ave neighs/atom = 163.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865093696744, Press = -0.237139271435569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 Loop time of 31.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.172 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 | 30.523 | 30.523 | 30.523 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 0.40 Output | 0.00015684 | 0.00015684 | 0.00015684 | 0.0 | 0.00 Modify | 0.36962 | 0.36962 | 0.36962 | 0.0 | 1.19 Other | | 0.06485 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 327764.0 ave 327764 max 327764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327764 Ave neighs/atom = 163.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875959155785, Press = -1.15284689984853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 Loop time of 31.385 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 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 | 30.816 | 30.816 | 30.816 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.40 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.37679 | 0.37679 | 0.37679 | 0.0 | 1.20 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 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: 327092.0 ave 327092 max 327092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327092 Ave neighs/atom = 163.54600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89013727372, Press = -0.402129899444583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 Loop time of 31.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.898 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 | 30.784 | 30.784 | 30.784 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.41 Output | 0.00015281 | 0.00015281 | 0.00015281 | 0.0 | 0.00 Modify | 0.3732 | 0.3732 | 0.3732 | 0.0 | 1.19 Other | | 0.06508 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 327538.0 ave 327538 max 327538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327538 Ave neighs/atom = 163.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909921224339, Press = -0.0772756629720602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 Loop time of 31.1168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.644 hours/ns, 32.137 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 | 30.554 | 30.554 | 30.554 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.41 Output | 0.00019563 | 0.00019563 | 0.00019563 | 0.0 | 0.00 Modify | 0.37129 | 0.37129 | 0.37129 | 0.0 | 1.19 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 327368.0 ave 327368 max 327368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327368 Ave neighs/atom = 163.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907418804869, Press = -0.888372747541361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 Loop time of 31.3634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.884 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 | 30.796 | 30.796 | 30.796 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.41 Output | 0.00049859 | 0.00049859 | 0.00049859 | 0.0 | 0.00 Modify | 0.37436 | 0.37436 | 0.37436 | 0.0 | 1.19 Other | | 0.06476 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 326652.0 ave 326652 max 326652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326652 Ave neighs/atom = 163.32600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908431887052, Press = -0.818797045483852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 Loop time of 31.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.327 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 | 31.331 | 31.331 | 31.331 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.41 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.39401 | 0.39401 | 0.39401 | 0.0 | 1.23 Other | | 0.0661 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 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: 327666.0 ave 327666 max 327666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327666 Ave neighs/atom = 163.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926376516354, Press = -0.989759128744562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 Loop time of 31.3317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.917 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 | 30.772 | 30.772 | 30.772 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.40 Output | 0.000152 | 0.000152 | 0.000152 | 0.0 | 0.00 Modify | 0.36926 | 0.36926 | 0.36926 | 0.0 | 1.18 Other | | 0.06403 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 327298.0 ave 327298 max 327298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327298 Ave neighs/atom = 163.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944994188943, Press = 0.506753902951558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 Loop time of 31.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.183 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 | 30.505 | 30.505 | 30.505 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.41 Output | 0.00015467 | 0.00015467 | 0.00015467 | 0.0 | 0.00 Modify | 0.3756 | 0.3756 | 0.3756 | 0.0 | 1.21 Other | | 0.06511 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 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: 327488.0 ave 327488 max 327488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327488 Ave neighs/atom = 163.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961007539962, Press = -0.731840125006146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 Loop time of 31.4529 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.794 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 | 30.879 | 30.879 | 30.879 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.40 Output | 0.00015307 | 0.00015307 | 0.00015307 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 1.21 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327472.0 ave 327472 max 327472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327472 Ave neighs/atom = 163.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968789230463, Press = -0.737089363950457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 Loop time of 30.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.313 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 | 30.387 | 30.387 | 30.387 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.40 Output | 0.00015438 | 0.00015438 | 0.00015438 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 1.20 Other | | 0.06515 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327124.0 ave 327124 max 327124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327124 Ave neighs/atom = 163.56200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96907077872, Press = -0.560857415483917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 128000 -8576.5335 -8576.5335 -8658.0932 -8658.0932 315.64461 315.64461 23672.953 23672.953 542.08251 542.08251 Loop time of 31.611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.635 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 | 31.042 | 31.042 | 31.042 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.40 Output | 0.00015717 | 0.00015717 | 0.00015717 | 0.0 | 0.00 Modify | 0.3776 | 0.3776 | 0.3776 | 0.0 | 1.19 Other | | 0.06472 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327392.0 ave 327392 max 327392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327392 Ave neighs/atom = 163.69600 Neighbor list builds = 0 Dangerous builds = 0 23669.0869987513 LAMMPS calculation completed