LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5171943885 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_162036141261_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0849 -8499.0849 -8580 -8580 313.15 313.15 23483.517 23483.517 3680.3113 3680.3113 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.401 2542.401 Loop time of 141.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.196 hours/ns, 7.087 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 | 140.57 | 140.57 | 140.57 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.07 Output | 0.00022469 | 0.00022469 | 0.00022469 | 0.0 | 0.00 Modify | 0.3784 | 0.3784 | 0.3784 | 0.0 | 0.27 Other | | 0.06175 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.401 2542.401 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38556 -482.38556 Loop time of 136.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.891 hours/ns, 7.331 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 | 135.92 | 135.92 | 135.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094808 | 0.094808 | 0.094808 | 0.0 | 0.07 Output | 0.00022832 | 0.00022832 | 0.00022832 | 0.0 | 0.00 Modify | 0.33727 | 0.33727 | 0.33727 | 0.0 | 0.25 Other | | 0.0583 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38556 -482.38556 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07701 289.07701 23753.35 23753.35 -578.6543 -578.6543 Loop time of 136.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.999 hours/ns, 7.310 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 | 136.31 | 136.31 | 136.31 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094194 | 0.094194 | 0.094194 | 0.0 | 0.07 Output | 0.00021381 | 0.00021381 | 0.00021381 | 0.0 | 0.00 Modify | 0.33708 | 0.33708 | 0.33708 | 0.0 | 0.25 Other | | 0.05801 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07701 289.07701 23753.35 23753.35 -578.6543 -578.6543 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.70177 -533.70177 Loop time of 136.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.967 hours/ns, 7.316 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 | 136.19 | 136.19 | 136.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094166 | 0.094166 | 0.094166 | 0.0 | 0.07 Output | 0.00021333 | 0.00021333 | 0.00021333 | 0.0 | 0.00 Modify | 0.33703 | 0.33703 | 0.33703 | 0.0 | 0.25 Other | | 0.05855 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.70177 -533.70177 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04233 911.04233 Loop time of 136.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.994 hours/ns, 7.311 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 | 136.28 | 136.28 | 136.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094672 | 0.094672 | 0.094672 | 0.0 | 0.07 Output | 0.00021398 | 0.00021398 | 0.00021398 | 0.0 | 0.00 Modify | 0.33891 | 0.33891 | 0.33891 | 0.0 | 0.25 Other | | 0.05882 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069166219868, Press = 1174.46146356646 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04233 911.04233 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8575 3615.8575 Loop time of 146.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.747 hours/ns, 6.817 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.13 | 146.13 | 146.13 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.07 Output | 0.00023583 | 0.00023583 | 0.00023583 | 0.0 | 0.00 Modify | 0.39957 | 0.39957 | 0.39957 | 0.0 | 0.27 Other | | 0.06238 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.959595419031, Press = 91.8076708679026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8575 3615.8575 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.4488 313.4488 23710.651 23710.651 1369.6506 1369.6506 Loop time of 136.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.809 hours/ns, 7.347 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 | 135.6 | 135.6 | 135.6 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092673 | 0.092673 | 0.092673 | 0.0 | 0.07 Output | 0.00016799 | 0.00016799 | 0.00016799 | 0.0 | 0.00 Modify | 0.35977 | 0.35977 | 0.35977 | 0.0 | 0.26 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.671252128726, Press = 15.1598353213309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.4488 313.4488 23710.651 23710.651 1369.6506 1369.6506 8000 -8414.3588 -8414.3588 -8495.3884 -8495.3884 313.59316 313.59316 23736.073 23736.073 185.35848 185.35848 Loop time of 135.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.606 hours/ns, 7.386 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.87 | 134.87 | 134.87 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092403 | 0.092403 | 0.092403 | 0.0 | 0.07 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.35802 | 0.35802 | 0.35802 | 0.0 | 0.26 Other | | 0.05935 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.31976483928, Press = 9.41189251979213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8414.3588 -8414.3588 -8495.3884 -8495.3884 313.59316 313.59316 23736.073 23736.073 185.35848 185.35848 9000 -8416.3513 -8416.3513 -8494.4297 -8494.4297 302.17115 302.17115 23743.611 23743.611 -280.03612 -280.03612 Loop time of 141.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.244 hours/ns, 7.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.74 | 140.74 | 140.74 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096584 | 0.096584 | 0.096584 | 0.0 | 0.07 Output | 0.00021753 | 0.00021753 | 0.00021753 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 0.27 Other | | 0.06017 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.618587508866, Press = 8.26599967210474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8416.3513 -8416.3513 -8494.4297 -8494.4297 302.17115 302.17115 23743.611 23743.611 -280.03612 -280.03612 10000 -8412.7377 -8412.7377 -8494.852 -8494.852 317.79087 317.79087 23757.258 23757.258 -1184.3431 -1184.3431 Loop time of 138.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.339 hours/ns, 7.245 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 | 137.5 | 137.5 | 137.5 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094159 | 0.094159 | 0.094159 | 0.0 | 0.07 Output | 0.00016898 | 0.00016898 | 0.00016898 | 0.0 | 0.00 Modify | 0.36379 | 0.36379 | 0.36379 | 0.0 | 0.26 Other | | 0.05912 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.362870461755, Press = 7.88090936438371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.7377 -8412.7377 -8494.852 -8494.852 317.79087 317.79087 23757.258 23757.258 -1184.3431 -1184.3431 11000 -8414.8367 -8414.8367 -8496.1029 -8496.1029 314.50863 314.50863 23766.431 23766.431 -1970.6204 -1970.6204 Loop time of 136.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.993 hours/ns, 7.311 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 | 136.26 | 136.26 | 136.26 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094093 | 0.094093 | 0.094093 | 0.0 | 0.07 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.36031 | 0.36031 | 0.36031 | 0.0 | 0.26 Other | | 0.05942 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.743012987422, Press = 7.54755251822722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8414.8367 -8414.8367 -8496.1029 -8496.1029 314.50863 314.50863 23766.431 23766.431 -1970.6204 -1970.6204 12000 -8414.4946 -8414.4946 -8496.1127 -8496.1127 315.87038 315.87038 23766.45 23766.45 -1917.0747 -1917.0747 Loop time of 136.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.045 hours/ns, 7.301 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 | 136.45 | 136.45 | 136.45 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094177 | 0.094177 | 0.094177 | 0.0 | 0.07 Output | 0.00017224 | 0.00017224 | 0.00017224 | 0.0 | 0.00 Modify | 0.36063 | 0.36063 | 0.36063 | 0.0 | 0.26 Other | | 0.06046 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.412763941823, Press = 12.4549593625802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8414.4946 -8414.4946 -8496.1127 -8496.1127 315.87038 315.87038 23766.45 23766.45 -1917.0747 -1917.0747 13000 -8412.4548 -8412.4548 -8494.2158 -8494.2158 316.42369 316.42369 23752.089 23752.089 -696.17277 -696.17277 Loop time of 136.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.994 hours/ns, 7.311 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 | 136.26 | 136.26 | 136.26 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09454 | 0.09454 | 0.09454 | 0.0 | 0.07 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.26 Other | | 0.05913 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.52394126403, Press = 14.3090119867423 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8412.4548 -8412.4548 -8494.2158 -8494.2158 316.42369 316.42369 23752.089 23752.089 -696.17277 -696.17277 14000 -8416.0914 -8416.0914 -8497.9023 -88487.3242 -8487.3242 332.8665 332.8665 23768.337 23768.337 -408.65752 -408.65752 Loop time of 137.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.127 hours/ns, 7.286 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.75 | 136.75 | 136.75 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09458 | 0.09458 | 0.09458 | 0.0 | 0.07 Output | 0.00044215 | 0.00044215 | 0.00044215 | 0.0 | 0.00 Modify | 0.35761 | 0.35761 | 0.35761 | 0.0 | 0.26 Other | | 0.05851 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.71689782766, Press = -2.13607593440808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.3145 -8401.3145 -8487.3242 -8487.3242 332.8665 332.8665 23768.337 23768.337 -408.65752 -408.65752 15000 -8405.1461 -8405.1461 -8491.4518 -8491.4518 334.01192 334.01192 23757.946 23757.946 -249.04318 -249.04318 Loop time of 156.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.362 hours/ns, 6.406 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.5 | 155.5 | 155.5 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.07 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.43118 | 0.43118 | 0.43118 | 0.0 | 0.28 Other | | 0.06572 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967822900402, Press = 2.6203067793989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.1461 -8405.1461 -8491.4518 -8491.4518 334.01192 334.01192 23757.946 23757.946 -249.04318 -249.04318 16000 -8401.6504 -8401.6504 -8487.7091 -8487.7091 333.05616 333.05616 23741.718 23741.718 1457.9351 1457.9351 Loop time of 159.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.253 hours/ns, 6.277 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.69 | 158.69 | 158.69 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.07 Output | 0.00023095 | 0.00023095 | 0.00023095 | 0.0 | 0.00 Modify | 0.44386 | 0.44386 | 0.44386 | 0.0 | 0.28 Other | | 0.06634 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.939855617918, Press = 0.815322800354333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.6504 -8401.6504 -8487.7091 -8487.7091 333.05616 333.05616 23741.718 23741.718 1457.9351 1457.9351 17000 -8403.8614 -8403.8614 -8490.0612 -8490.0612 333.60214 333.60214 23758.565 23758.565 -207.92046 -207.92046 Loop time of 159.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.181 hours/ns, 6.287 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.43 | 158.43 | 158.43 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.07 Output | 0.0001685 | 0.0001685 | 0.0001685 | 0.0 | 0.00 Modify | 0.44593 | 0.44593 | 0.44593 | 0.0 | 0.28 Other | | 0.06596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128090 ave 128090 max 128090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128090 Ave neighs/atom = 64.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.804897640197, Press = -5.35978951304132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8403.8614 -8403.8614 -8490.0612 -8490.0612 333.60214 333.60214 23758.565 23758.565 -207.92046 -207.92046 18000 -8402.9659 -8402.9659 -8489.4195 -8489.4195 334.58454 334.58454 23795.525 23795.525 -2532.7402 -2532.7402 Loop time of 159.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.290 hours/ns, 6.272 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.82 | 158.82 | 158.82 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.07 Output | 0.00027396 | 0.00027396 | 0.00027396 | 0.0 | 0.00 Modify | 0.44768 | 0.44768 | 0.44768 | 0.0 | 0.28 Other | | 0.06574 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.821741263988, Press = -2.3903492180659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8402.9659 -8402.9659 -8489.4195 -8489.4195 334.58454 334.58454 23795.525 23795.525 -2532.7402 -2532.7402 19000 -8403.8715 -8403.8715 -8491.5795 -8491.5795 339.43933 339.43933 23752.761 23752.761 94.661343 94.661343 Loop time of 159.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.279 hours/ns, 6.273 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.78 | 158.78 | 158.78 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.07 Output | 0.00016889 | 0.00016889 | 0.00016889 | 0.0 | 0.00 Modify | 0.44784 | 0.44784 | 0.44784 | 0.0 | 0.28 Other | | 0.06607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.756894740708, Press = 5.61891095082379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.8715 -8403.8715 -8491.5795 -8491.5795 339.43933 339.43933 23752.761 23752.761 94.661343 94.661343 20000 -8402.0601 -8402.0601 -8489.4669 -8489.4669 338.27325 338.27325 23729.722 23729.722 2047.6192 2047.6192 Loop time of 159.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.304 hours/ns, 6.270 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.87 | 158.87 | 158.87 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.07 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.44747 | 0.44747 | 0.44747 | 0.0 | 0.28 Other | | 0.06661 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776201098312, Press = -1.77327056434088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8402.0601 -8402.0601 -8489.4669 -8489.4669 338.27325 338.27325 23729.722 23729.722 2047.6192 2047.6192 21000 -8402.9253 -8402.9253 -8490.129 -8490.129 337.48742 337.48742 23771.448 23771.448 -1042.8016 -1042.8016 Loop time of 137.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.110 hours/ns, 7.289 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.68 | 136.68 | 136.68 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094884 | 0.094884 | 0.094884 | 0.0 | 0.07 Output | 0.00016959 | 0.00016959 | 0.00016959 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.26 Other | | 0.05981 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.778585860037, Press = -1.29994833348565 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8402.9253 -8402.9253 -8490.129 -8490.129 337.48742 337.48742 23771.448 23771.448 -1042.8016 -1042.8016 22000 -8404.8485 -8404.8485 -8491.6766 -8491.6766 336.03353 336.03353 23763.177 23763.177 -681.04182 -681.04182 Loop time of 137.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.076 hours/ns, 7.295 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.56 | 136.56 | 136.56 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095651 | 0.095651 | 0.095651 | 0.0 | 0.07 Output | 0.00020632 | 0.00020632 | 0.00020632 | 0.0 | 0.00 Modify | 0.35874 | 0.35874 | 0.35874 | 0.0 | 0.26 Other | | 0.05971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.937587937151, Press = 0.58286774722191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8404.8485 -8404.8485 -8491.6766 -8491.6766 336.03353 336.03353 23763.177 23763.177 -681.04182 -681.04182 23000 -8400.5808 -8400.5808 -8488.5192 -8488.5192 340.33047 340.33047 23753.185 23753.185 539.42767 539.42767 Loop time of 142.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.659 hours/ns, 7.004 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.23 | 142.23 | 142.23 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099166 | 0.099166 | 0.099166 | 0.0 | 0.07 Output | 0.00021683 | 0.00021683 | 0.00021683 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 0.27 Other | | 0.06132 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.940712773572, Press = 0.764992462307459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8400.5808 -8400.5808 -8488.5192 -8488.5192 340.33047 340.33047 23753.185 23753.185 539.42767 539.42767 24000 -8406.7643 -8406.7643 -8492.2371 -8492.2371 330.78862 330.78862 23735.286 23735.286 1095.506 1095.506 Loop time of 142.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.473 hours/ns, 7.037 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.57 | 141.57 | 141.57 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098292 | 0.098292 | 0.098292 | 0.0 | 0.07 Output | 0.00016938 | 0.00016938 | 0.00016938 | 0.0 | 0.00 Modify | 0.37526 | 0.37526 | 0.37526 | 0.0 | 0.26 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.924047037863, Press = -5.130903921136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8406.7643 -8406.7643 -8492.2371 -8492.2371 330.78862 330.78862 23735.286 23735.286 1095.506 1095.506 25000 -8401.9169 -8401.9169 -8488.8355 -8488.8355 336.38406 336.38406 23810.858 23810.858 -3633.2069 -3633.2069 Loop time of 136.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.044 hours/ns, 7.302 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.44 | 136.44 | 136.44 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095347 | 0.095347 | 0.095347 | 0.0 | 0.07 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.26 Other | | 0.05938 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884654614423, Press = -1.12157408771868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8401.9169 -8401.9169 -8488.8355 -8488.8355 336.38406 336.38406 23810.858 23810.858 -3633.2069 -3633.2069 26000 -8409.2433 -8409.2433 -8491.9105 -8491.9105 319.93041 319.93041 23741.895 23741.895 560.4695 560.4695 Loop time of 137.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.106 hours/ns, 7.290 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.67 | 136.67 | 136.67 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.07 Output | 0.00017264 | 0.00017264 | 0.00017264 | 0.0 | 0.00 Modify | 0.35638 | 0.35638 | 0.35638 | 0.0 | 0.26 Other | | 0.05952 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770205084721, Press = 3.17965015255712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8409.2433 -8409.2433 -8491.9105 -8491.9105 319.93041 319.93041 23741.895 23741.895 560.4695 560.4695 27000 -8403.8001 -8403.8001 -8490.0673 -8490.0673 333.863 333.863 23729.205 23729.205 2055.4426 2055.4426 Loop time of 136.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.022 hours/ns, 7.306 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 | 136.37 | 136.37 | 136.37 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095583 | 0.095583 | 0.095583 | 0.0 | 0.07 Output | 0.00016771 | 0.00016771 | 0.00016771 | 0.0 | 0.00 Modify | 0.35822 | 0.35822 | 0.35822 | 0.0 | 0.26 Other | | 0.05936 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636958385698, Press = -0.731153025542627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8403.8001 -8403.8001 -8490.0673 -8490.0673 333.863 333.863 23729.205 23729.205 2055.4426 2055.4426 28000 -8404.0998 -8404.0998 -8488.7143 -8488.7143 327.4669 327.4669 23767.206 23767.206 -540.94621 -540.94621 Loop time of 148.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.165 hours/ns, 6.748 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 | 147.62 | 147.62 | 147.62 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.07 Output | 0.00017061 | 0.00017061 | 0.00017061 | 0.0 | 0.00 Modify | 0.40363 | 0.40363 | 0.40363 | 0.0 | 0.27 Other | | 0.06329 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630697453059, Press = -1.63319400653288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8404.0998 -8404.0998 -8488.7143 -8488.7143 327.4669 327.4669 23767.206 23767.206 -540.94621 -540.94621 29000 -8404.7921 -8404.7921 -8491.2046 -8491.2046 334.42521 334.42521 23758.427 23758.427 -286.07665 -286.07665 Loop time of 142.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.592 hours/ns, 7.016 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.99 | 141.99 | 141.99 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099616 | 0.099616 | 0.099616 | 0.0 | 0.07 Output | 0.00020478 | 0.00020478 | 0.00020478 | 0.0 | 0.00 Modify | 0.38321 | 0.38321 | 0.38321 | 0.0 | 0.27 Other | | 0.06113 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66632144633, Press = 0.115069243778446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8404.7921 -8404.7921 -8491.2046 -8491.2046 334.42521 334.42521 23758.427 23758.427 -286.07665 -286.07665 30000 -8408.439 -8408.439 -8492.068 -8492.068 323.65273 323.65273 23746.84 23746.84 308.1285 308.1285 Loop time of 137.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.122 hours/ns, 7.287 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.73 | 136.73 | 136.73 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095696 | 0.095696 | 0.095696 | 0.0 | 0.07 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.35784 | 0.35784 | 0.35784 | 0.0 | 0.26 Other | | 0.059 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658936959355, Press = -0.588599895637731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8408.439 -8408.439 -8492.068 -8492.068 323.65273 323.65273 23746.84 23746.84 308.1285 308.1285 31000 -8403.3693 -8403.3693 -8490.4485 -8490.4485 337.00559 337.00559 23755.072 23755.072 -19.056636 -19.056636 Loop time of 137.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.123 hours/ns, 7.286 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.73 | 136.73 | 136.73 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095522 | 0.095522 | 0.095522 | 0.0 | 0.07 Outpu402 | 0.00023402 | 0.00023402 | 0.0 | 0.00 Modify | 0.44913 | 0.44913 | 0.44913 | 0.0 | 0.28 Other | | 0.06762 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357519273193, Press = 0.46367250920316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8448.413 -8448.413 -8514.239 -8514.239 254.75326 254.75326 23691.676 23691.676 -589.09435 -589.09435 32000 -8445.0356 -8445.0356 -8511.3836 -8511.3836 256.77374 256.77374 23682.326 23682.326 541.943 541.943 Loop time of 157.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.733 hours/ns, 6.352 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 | 156.81 | 156.81 | 156.81 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.07 Output | 0.00021341 | 0.00021341 | 0.00021341 | 0.0 | 0.00 Modify | 0.44864 | 0.44864 | 0.44864 | 0.0 | 0.28 Other | | 0.06745 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409769201955, Press = -0.717020306545689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8445.0356 -8445.0356 -8511.3836 -8511.3836 256.77374 256.77374 23682.326 23682.326 541.943 541.943 33000 -8448.3518 -8448.3518 -8513.7004 -8513.7004 252.90608 252.90608 23694.989 23694.989 -727.48253 -727.48253 Loop time of 157.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.793 hours/ns, 6.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.02 | 157.02 | 157.02 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.07 Output | 0.00023152 | 0.00023152 | 0.00023152 | 0.0 | 0.00 Modify | 0.45166 | 0.45166 | 0.45166 | 0.0 | 0.29 Other | | 0.06782 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403259254701, Press = -0.0533433890535279 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8448.3518 -8448.3518 -8513.7004 -8513.7004 252.90608 252.90608 23694.989 23694.989 -727.48253 -727.48253 34000 -8447.4708 -8447.4708 -8513.5812 -8513.5812 255.8542 255.8542 23670.013 23670.013 975.29444 975.29444 Loop time of 157.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.826 hours/ns, 6.338 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.14 | 157.14 | 157.14 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.07 Output | 0.0002167 | 0.0002167 | 0.0002167 | 0.0 | 0.00 Modify | 0.45491 | 0.45491 | 0.45491 | 0.0 | 0.29 Other | | 0.06766 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377301667108, Press = -0.280273357410688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8447.4708 -8447.4708 -8513.5812 -8513.5812 255.8542 255.8542 23670.013 23670.013 975.29444 975.29444 35000 -8448.3079 -8448.3079 -8513.174 -8513.174 251.03873 251.03873 23706.572 23706.572 -1572.2838 -1572.2838 Loop time of 157.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.698 hours/ns, 6.357 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 | 156.68 | 156.68 | 156.68 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.07 Output | 0.00020795 | 0.00020795 | 0.00020795 | 0.0 | 0.00 Modify | 0.45071 | 0.45071 | 0.45071 | 0.0 | 0.29 Other | | 0.06758 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284681450301, Press = -0.753919487971457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8448.3079 -8448.3079 -8513.174 -8513.174 251.03873 251.03873 23706.572 23706.572 -1572.2838 -1572.2838 36000 -8445.1734 -8445.1734 -8512.9937 -8512.9937 262.47161 262.47161 23666.568 23666.568 1484.2701 1484.2701 Loop time of 157.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.727 hours/ns, 6.353 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 | 156.79 | 156.79 | 156.79 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.07 Output | 0.00021557 | 0.00021557 | 0.00021557 | 0.0 | 0.00 Modify | 0.45006 | 0.45006 | 0.45006 | 0.0 | 0.29 Other | | 0.06703 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272399238705, Press = 0.778211599073649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8445.1734 -8445.1734 -8512.9937 -8512.9937 262.47161 262.47161 23666.568 23666.568 1484.2701 1484.2701 37000 -8447.781 -8447.781 -8512.5851 -8512.5851 250.79865 250.79865 23698.059 23698.059 -855.82255 -855.82255 Loop time of 157.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.772 hours/ns, 6.346 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 | 156.95 | 156.95 | 156.95 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.07 Output | 0.0002169 | 0.0002169 | 0.0002169 | 0.0 | 0.00 Modify | 0.45034 | 0.45034 | 0.45034 | 0.0 | 0.29 Other | | 0.06677 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297458753322, Press = -2.65599459774693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.781 -8447.781 -8512.5851 -8512.5851 250.79865 250.79865 23698.059 23698.059 -855.82255 -855.82255 38000 -8447.7956 -8447.7956 -8513.317 -8513.317 253.57429 253.57429 23700.187 23700.187 -993.47874 -993.47874 Loop time of 157.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.740 hours/ns, 6.351 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 | 156.84 | 156.84 | 156.84 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.07 Output | 0.00021847 | 0.00021847 | 0.00021847 | 0.0 | 0.00 Modify | 0.44963 | 0.44963 | 0.44963 | 0.0 | 0.29 Other | | 0.06763 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336781799955, Press = 0.935838622047298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8447.7956 -8447.7956 -8513.317 -8513.317 253.57429 253.57429 23700.187 23700.187 -993.47874 -993.47874 39000 -8446.3852 -8446.3852 -8512.3811 -8512.3811 255.41074 255.41074 23669.102 23669.102 1387.7705 1387.7705 Loop time of 144.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.070 hours/ns, 6.932 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 | 143.69 | 143.69 | 143.69 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.07 Output | 0.00017162 | 0.00017162 | 0.00017162 | 0.0 | 0.00 Modify | 0.39683 | 0.39683 | 0.39683 | 0.0 | 0.28 Other | | 0.06224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.275329965847, Press = -0.416004805997657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8446.3852 -8446.3852 -8512.3811 -8512.3811 255.41074 255.41074 23669.102 23669.102 1387.7705 1387.7705 40000 -8450.145 -8450.145 -8513.1355 -8513.1355 243.77962 243.77962 23697.77 23697.77 -973.25068 -973.25068 Loop time of 134.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.269 hours/ns, 7.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.66 | 133.66 | 133.66 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094241 | 0.094241 | 0.094241 | 0.0 | 0.07 Output | 0.00016831 | 0.00016831 | 0.00016831 | 0.0 | 0.00 Modify | 0.3572 | 0.3572 | 0.3572 | 0.0 | 0.27 Other | | 0.05925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225625306217, Press = -0.695484430669845 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8450.145 -8450.145 -8513.1355 -8513.1355 243.77962 243.77962 23697.77 23697.77 -973.25068 -973.25068 41000 -8445.9209 -8445.9209 -8512.4979 -8512.4979 257.65982 257.65982 23677.937 23677.937 704.19985 704.19985 Loop time of 134.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.334 hours/ns, 7.440 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 | 133.89 | 133.89 | 133.89 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09412 | 0.09412 | 0.09412 | 0.0 | 0.07 Output | 0.00016758 | 0.00016758 | 0.00016758 | 0.0 | 0.00 Modify | 0.35683 | 0.35683 | 0.35683 | 0.0 | 0.27 Other | | 0.05907 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 23687.5403506332 LAMMPS calculation completed 1.24950743685437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.2378 -8436.2378 -8507.0078 -8507.0078 273.88691 273.88691 23765.647 23765.647 -4423.2983 -4423.2983 42000 -8433.5023 -8433.5023 -8506.836 -8506.836 283.80928 283.80928 23681.792 23681.792 1802.8759 1802.8759 Loop time of 161.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.870 hours/ns, 6.191 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 | 160.89 | 160.89 | 160.89 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.07 Output | 0.00026419 | 0.00026419 | 0.00026419 | 0.0 | 0.00 Modify | 0.4618 | 0.4618 | 0.4618 | 0.0 | 0.29 Other | | 0.06698 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969513318124, Press = -2.72671323463054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8433.5023 -8433.5023 -8506.836 -8506.836 283.80928 283.80928 23681.792 23681.792 1802.8759 1802.8759 43000 -8436.6681 -8436.6681 -8507.0222 -8507.0222 272.27744 272.27744 23683.835 23683.835 1520.776 1520.776 Loop time of 161.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.860 hours/ns, 6.192 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 | 160.84 | 160.84 | 160.84 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 0.07 Output | 0.0001602 | 0.0001602 | 0.0001602 | 0.0 | 0.00 Modify | 0.467 | 0.467 | 0.467 | 0.0 | 0.29 Other | | 0.06891 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939859864487, Press = 1.25930709428767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.6681 -8436.6681 -8507.0222 -8507.0222 272.27744 272.27744 23683.835 23683.835 1520.776 1520.776 44000 -8433.8746 -8433.8746 -8505.6411 -8505.6411 277.74359 277.74359 23738.213 23738.213 -2118.1386 -2118.1386 Loop time of 157.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.818 hours/ns, 6.339 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.12 | 157.12 | 157.12 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.07 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.44711 | 0.44711 | 0.44711 | 0.0 | 0.28 Other | | 0.06501 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945309782849, Press = -0.141409636500579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8433.8746 -8433.8746 -8505.6411 -8505.6411 277.74359 277.74359 23738.213 23738.213 -2118.1386 -2118.1386 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 Loop time of 128.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.630 hours/ns, 7.796 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.78 | 127.78 | 127.78 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089204 | 0.089204 | 0.089204 | 0.0 | 0.07 Output | 0.00016044 | 0.00016044 | 0.00016044 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 0.27 Other | | 0.05758 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979132086461, Press = -1.47008833025682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 Loop time of 128.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.696 hours/ns, 7.782 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.02 | 128.02 | 128.02 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089377 | 0.089377 | 0.089377 | 0.0 | 0.07 Output | 0.00020315 | 0.00020315 | 0.00020315 | 0.0 | 0.00 Modify | 0.34065 | 0.34065 | 0.34065 | 0.0 | 0.27 Other | | 0.05815 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989843012234, Press = 1.01809572015755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 47000 -8435.3661 -8435.3661 -8506.1505 -8506.1505 273.94284 273.94284 23754.164 23754.164 -3423.0666 -3423.0666 Loop time of 128.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.776 hours/ns, 7.764 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.3 | 128.3 | 128.3 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089681 | 0.089681 | 0.089681 | 0.0 | 0.07 Output | 0.00016053 | 0.00016053 | 0.00016053 | 0.0 | 0.00 Modify | 0.34223 | 0.34223 | 0.34223 | 0.0 | 0.27 Other | | 0.05835 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 23704.5932174504 LAMMPS calculation completed