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: 23483.5175609808 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_432861766738_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.518 23483.518 3210.2051 3210.2051 1000 -8435.9645 -8435.9645 -8504.112 -8504.112 263.73805 263.73805 23735.03 23735.03 -1633.172 -1633.172 Loop time of 110.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.601 hours/ns, 9.077 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 | 109.61 | 109.61 | 109.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082843 | 0.082843 | 0.082843 | 0.0 | 0.08 Output | 0.00021794 | 0.00021794 | 0.00021794 | 0.0 | 0.00 Modify | 0.41153 | 0.41153 | 0.41153 | 0.0 | 0.37 Other | | 0.0617 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8435.9645 -8435.9645 -8504.112 -8504.112 263.73805 263.73805 23735.03 23735.03 -1633.172 -1633.172 2000 -8436.1934 -8436.1934 -8504.6273 -8504.6273 264.84645 264.84645 23705.147 23705.147 384.22124 384.22124 Loop time of 115.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.013 hours/ns, 8.677 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 | 114.67 | 114.67 | 114.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083933 | 0.083933 | 0.083933 | 0.0 | 0.07 Output | 0.00029887 | 0.00029887 | 0.00029887 | 0.0 | 0.00 Modify | 0.42429 | 0.42429 | 0.42429 | 0.0 | 0.37 Other | | 0.06407 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116746 ave 116746 max 116746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116746 Ave neighs/atom = 58.373 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.1934 -8436.1934 -8504.6273 -8504.6273 264.84645 264.84645 23705.147 23705.147 384.22124 384.22124 3000 -8437.3673 -8437.3673 -8507.9353 -8507.9353 273.10558 273.10558 23699.07 23699.07 479.45669 479.45669 Loop time of 98.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.342 hours/ns, 10.159 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 | 97.967 | 97.967 | 97.967 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.07 Output | 0.00020958 | 0.00020958 | 0.00020958 | 0.0 | 0.00 Modify | 0.33589 | 0.33589 | 0.33589 | 0.0 | 0.34 Other | | 0.05518 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116774 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.0672 -8416.0672 -8493.0456 -8493.0456 297.91456 297.91456 23762.447 23762.447 -1170.6209 -1170.6209 4000 -8413.353 -8413.353 -8496.8365 -8496.8365 323.08976 323.08976 23761.459 23761.459 -1412.6949 -1412.6949 Loop time of 115.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.124 hours/ns, 8.647 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.08 | 115.08 | 115.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084608 | 0.084608 | 0.084608 | 0.0 | 0.07 Output | 0.00021063 | 0.00021063 | 0.00021063 | 0.0 | 0.00 Modify | 0.42332 | 0.42332 | 0.42332 | 0.0 | 0.37 Other | | 0.06386 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116784 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8413.353 -8413.353 -8496.8365 -8496.8365 323.08976 323.08976 23761.459 23761.459 -1412.6949 -1412.6949 5000 -8416.5576 -8416.5576 -8495.3883 -8495.3883 305.0827 305.0827 23742.993 23742.993 -88.170994 -88.170994 Loop time of 115.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.078 hours/ns, 8.659 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 | 114.91 | 114.91 | 114.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083946 | 0.083946 | 0.083946 | 0.0 | 0.07 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.42266 | 0.42266 | 0.42266 | 0.0 | 0.37 Other | | 0.06284 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116782 ave 116782 max 116782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116782 Ave neighs/atom = 58.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.826563512018, Press = 1065.60938758754 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8416.5576 -8416.5576 -8495.3883 -8495.3883 305.0827 305.0827 23742.993 23742.993 -88.170994 -88.170994 6000 -8414.2285 -8414.2285 -8495.7759 -8495.7759 315.59681 315.59681 23712.467 23712.467 1980.5313 1980.5313 Loop time of 115.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.977 hours/ns, 8.687 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 | 114.52 | 114.52 | 114.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083564 | 0.083564 | 0.083564 | 0.0 | 0.07 Output | 0.00025771 | 0.00025771 | 0.00025771 | 0.0 | 0.00 Modify | 0.44759 | 0.44759 | 0.44759 | 0.0 | 0.39 Other | | 0.06314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116752 ave 116752 max 116752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116752 Ave neighs/atom = 58.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.809320417695, Press = 138.897558232812 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8414.2285 -8414.2285 -8495.7759 -8495.7759 315.59681 315.59681 23712.467 23712.467 1980.5313 1980.5313 7000 -8416.8172 -8416.8172 -8495.4712 -8495.4712 304.3992 304.3992 23696.018 23696.018 3117.0464 3117.0464 Loop time of 109.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.391 hours/ns, 9.140 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 | 108.85 | 108.85 | 108.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080494 | 0.080494 | 0.080494 | 0.0 | 0.07 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.41502 | 0.41502 | 0.41502 | 0.0 | 0.38 Other | | 0.06033 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.475653937474, Press = 41.5205584123773 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8416.8172 -8416.8172 -8495.4712 -8495.4712 304.3992 304.3992 23696.018 23696.018 3117.0464 3117.0464 8000 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97867 931.97867 Loop time of 115.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.174 hours/ns, 8.634 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.23 | 115.23 | 115.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084032 | 0.084032 | 0.084032 | 0.0 | 0.07 Output | 0.00025145 | 0.00025145 | 0.00025145 | 0.0 | 0.00 Modify | 0.44598 | 0.44598 | 0.44598 | 0.0 | 0.39 Other | | 0.06342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116888 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288139820609, Press = 16.3270364540904 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97867 931.97867 9000 -8415.9759 -8415.9759 -8496.4591 -8496.4591 311.47823 311.47823 23733.12 23733.12 609.23655 609.23655 Loop time of 115.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.193 hours/ns, 8.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.3 | 115.3 | 115.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083701 | 0.083701 | 0.083701 | 0.0 | 0.07 Output | 0.00028393 | 0.00028393 | 0.00028393 | 0.0 | 0.00 Modify | 0.44536 | 0.44536 | 0.44536 | 0.0 | 0.38 Other | | 0.06296 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473848338737, Press = 10.3045192017734 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8415.9759 -8415.9759 -8496.4591 -8496.4591 311.47823 311.47823 23733.12 23733.12 609.23655 609.23655 10000 -8415.7979 -8415.7979 -8496.1675 -8496.1675 311.0384 311.0384 23747.534 23747.534 -546.38645 -546.38645 Loop time of 114.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.723 hours/ns, 8.756 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 | 113.62 | 113.62 | 113.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083694 | 0.083694 | 0.083694 | 0.0 | 0.07 Output | 0.00021487 | 0.00021487 | 0.00021487 | 0.0 | 0.00 Modify | 0.43792 | 0.43792 | 0.43792 | 0.0 | 0.38 Other | | 0.06364 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 116778 ave 116778 max 116778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116778 Ave neighs/atom = 58.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452840365863, Press = 4.98568676766315 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8415.7979 -8415.7979 -8496.1675 -8496.1675 311.0384 311.0384 23747.534 23747.534 -546.38645 -546.38645 11000 -8413.7992 -8413.7992 -8496.1685 -8496.1685 318.77777 318.77777 23775.257 23775.257 -2352.2141 -2352.2141 Loop time of 98.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.363 hours/ns, 10.152 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 | 98.019 | 98.019 | 98.019 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.07 Output | 0.00017004 | 0.00017004 | 0.00017004 | 0.0 | 0.00 Modify | 0.35802 | 0.35802 | 0.35802 | 0.0 | 0.36 Other | | 0.0553 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116808 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435610724318, Press = 3.55395100323551 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8413.7992 -8413.7992 -8496.1685 -8496.1685 318.77777 318.77777 23775.257 23775.257 -2352.2141 -2352.2141 12000 -8415.391 -8415.391 -8495.3817 -8495.3817 309.57243 309.57243 23787.979 23787.979 -3198.9044 -3198.9044 Loop time of 98.2296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.286 hours/ns, 10.180 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 | 97.742 | 97.742 | 97.742 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074009 | 0.074009 | 0.074009 | 0.0 | 0.08 Output | 0.00017062 | 0.00017062 | 0.00017062 | 0.0 | 0.00 Modify | 0.35798 | 0.35798 | 0.35798 | 0.0 | 0.36 Other | | 0.05504 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116750 ave 116750 max 116750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116750 Ave neighs/atom = 58.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31498758307, Press = 10.4477202843568 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8415.391 -8415.391 -8495.3817 -8495.3817 309.57243 309.57243 23787.979 23787.979 -3198.9044 -3198.9044 13000 -8415.8885 -8415.8885 -8495.5755 -8495.5755 308.39684 308.39684 23757.233 23757.233 -972.51208 -972.51208 Loop time of 98.3804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.328 hours/ns, 10.165 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 | 97.893 | 97.893 | 97.893 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073704 | 0.073704 | 0.073704 | 0.0 | 0.07 Output | 0.00016988 | 0.00016988 | 0.00016988 | 0.0 | 0.00 Modify | 0.35869 | 0.35869 | 0.35869 | 0.0 | 0.36 Other | | 0.05496 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380978115564, Press = 14.1284344583766 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8415.8885 -8415.8885 -8495.5755 -8495.5755 308.39684 308.39684 23757.233 23757.233 -972.51208 -972.51208 14000 -8418.2847 -8418.2847 -8497.2702 -8497.2702 305.68227 305.68227 23725.384 23725.384 873.92487 873.92487 Loop time of 98.3522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.320 hours/ns, 10.168 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 | 97.865 | 97.865 | 97.865 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074137 | 0.074137 | 0.074137 | 0.0 | 0.08 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.35755 | 0.35755 | 0.35755 | 0.0 | 0.36 Other | | 0.0549 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116738 ave 116738 max 116738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116738 Ave neighs/atom = 58.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388264592802, Press = 11.9994908007467 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8418.2847 -8418.2847 -8497.2702 -8497.2702 305.68227 305.68227 23725.384 23725.384 873.92487 873.92487 15000 -8415.2986 -8415.2986 -8494.776 -8494.776 307.58576 307.58576 23707.906 23707.906 2693.0856 2693.0856 Loop time of 106.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 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 | 106.23 | 106.23 | 106.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079045 | 0.079045 | 0.079045 | 0.0 | 0.07 Output | 0.0002597 | 0.0002597 | 0.0002597 | 0.0 | 0.00 Modify | 0.40295 | 0.40295 | 0.40295 | 0.0 | 0.38 Other | | 0.05941 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 116758 ave 116758 max 116758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116758 Ave neighs/atom = 58.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948175734103, Press = 8.62677857399268 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8415.2986 -8415.2986 -8494.776 -8494.776 307.58576 307.58576 23707.906 23707.906 2693.0856 2693.0856 16000 -8415.5778 -8415.5778 -8496.2541 -8496.2541 312.22597 312.22597 23687.128 23687.128 3924.0042 3924.0042 Loop time of 115.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.043 hours/ns, 8.669 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 | 114.76 | 114.76 | 114.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083909 | 0.083909 | 0.083909 | 0.0 | 0.07 Output | 0.00021693 | 0.00021693 | 0.00021693 | 0.0 | 0.00 Modify | 0.4441 | 0.4441 | 0.4441 | 0.0 | 0.38 Other | | 0.06366 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116768 ave 116768 max 116768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116768 Ave neighs/atom = 58.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937521466507, Press = 1.61334744672254 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8415.5778 -8415.5778 -8496.2541 -8496.2541 312.22597 312.22597 23687.128 23687.128 3924.0042 3924.0042 17000 -8413.1819 -8413.1819 -8495.6687 -8495.6687 319.23265 319.23265 23721.94 23721.94 1586.6045 1586.6045 Loop time of 115.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.100 hours/ns, 8.654 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 | 114.96 | 114.96 | 114.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084456 | 0.084456 | 0.084456 | 0.0 | 0.07 Output | 0.0001721 | 0.0001721 | 0.0001721 | 0.0 | 0.00 Modify | 0.44591 | 0.44591 | 0.44591 | 0.0 | 0.39 Other | | 0.06351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116914 ave 116914 max 116914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116914 Ave neighs/atom = 58.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903394269608, Press = -2.38569252839105 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8413.1819 -8413.1819 -8495.6687 -8495.6687 319.23265 319.23265 23721.94 23721.94 1586.6045 1586.6045 18000 -8417.2798 -8417.2798 -8496.6084 -8496.6084 307.01007 307.01007 23742.483 23742.483 -267.38517 -267.38517 Loop time of 115.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.026 hours/ns, 8.673 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 | 114.7 | 114.7 | 114.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084144 | 0.084144 | 0.084144 | 0.0 | 0.07 Output | 0.00016897 | 0.00016897 | 0.00016897 | 0.0 | 0.00 Modify | 0.44379 | 0.44379 | 0.44379 | 0.0 | 0.38 Other | | 0.06411 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116838 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743864912831, Press = 1.04397191550011 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8417.2798 -8417.2798 -8496.6084 -8496.6084 307.01007 307.01007 23742.483 23742.483 -267.38517 -267.38517 19000 -8413.3162 -8413.3162 -8495.4683 -8495.4683 317.93743 317.93743 23761.244 23761.244 -1229.9738 -1229.9738 Loop time of 115.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.967 hours/ns, 8.690 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 | 114.49 | 114.49 | 114.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083476 | 0.083476 | 0.083476 | 0.0 | 0.07 Output | 0.00025502 | 0.00025502 | 0.00025502 | 0.0 | 0.00 Modify | 0.4457 | 0.4457 | 0.4457 | 0.0 | 0.39 Other | | 0.06399 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765300625551, Press = 1.57656413268182 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8413.3162 -8413.3162 -8495.4683 -8495.4683 317.93743 317.93743 23761.244 23761.244 -1229.9738 -1229.9738 20000 -8415.5727 -8415.5727 -8496.8197 -8496.8197 314.43428 314.43428 23762.285 23762.285 -1628.8766 -1628.8766 Loop time of 115.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.995 hours/ns, 8.682 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 | 114.59 | 114.59 | 114.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082285 | 0.082285 | 0.082285 | 0.0 | 0.07 Output | 0.00019864 | 0.00019864 | 0.00019864 | 0.0 | 0.00 Modify | 0.4448 | 0.4448 | 0.4448 | 0.0 | 0.39 Other | | 0.06365 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116764 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.574451549928, Press = 3.77070007424794 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8415.5727 -8415.5727 -8496.8197 -8496.8197 314.43428 314.43428 23762.285 23762.285 -1628.8766 -1628.8766 21000 -8412.6858 -8412.6858 -8495.1729 -8495.1729 319.23367 319.23367 23776.61 23776.61 -2295.243 -2295.243 Loop time of 115.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.952 hours/ns, 8.694 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.44 | 114.44 | 114.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08285 | 0.08285 | 0.08285 | 0.0 | 0.07 Output | 0.00021474 | 0.00021474 | 0.00021474 | 0.0 | 0.00 Modify | 0.44439 | 0.44439 | 0.44439 | 0.0 | 0.39 Other | | 0.06384 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116794 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.66295119504, Press = 5.70658184740793 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8412.6858 -8412.6858 -8495.1729 -8495.1729 319.23367 319.23367 23776.61 23776.61 -2295.243 -2295.243 22000 -8414.0842 -8414.0842 -8494.2825 -8494.2825 310.37595 310.37595 23779.985 23779.985 -2499.3985 -2499.3985 Loop time of 109.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.403 hours/ns, 9.137 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 | 108.9 | 108.9 | 108.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078872 | 0.078872 | 0.078872 | 0.0 | 0.07 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.41427 | 0.41427 | 0.41427 | 0.0 | 0.38 Other | | 0.06066 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116772 ave 116772 max 116772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116772 Ave neighs/atom = 58.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73986353094, Press = 9.15929139282583 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8414.0842 -8414.0842 -8494.2825 -8494.2825 310.37595 310.37595 23779.985 23779.985 -2499.3985 -2499.3985 23000 -8415.4423 -8415.4423 -8496.5833 -8496.5833 314.02401 314.02401 23738.237 23738.237 194.48703 194.48703 Loop time of 97.5369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.094 hours/ns, 10.253 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 | 97.052 | 97.052 | 97.052 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073113 | 0.073113 | 0.073113 | 0.0 | 0.07 Output | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 0.37 Other | | 0.0556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 116784 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939156244401, Press = 7.20694844008975 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8415.4423 -8415.4423 -8496.5833 -8496.5833 314.02401 314.02401 23738.237 23738.237 194.48703 194.48703 24000 -8412.7455 -8412.7455 -8494.1814 -8494.1814 315.1654 315.1654 23739.776 23739.776 512.15768 512.15768 Loop time of 97.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.196 hours/ns, 10.214 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 | 97.417 | 97.417 | 97.417 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072051 | 0.072051 | 0.072051 | 0.0 | 0.07 Output | 0.00017213 | 0.00017213 | 0.00017213 | 0.0 | 0.00 Modify | 0.35872 | 0.35872 | 0.35872 | 0.0 | 0.37 Other | | 0.0566 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033348386652, Press = 4.79019614567677 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8412.7455 -8412.7455 -8494.1814 -8494.1814 315.1654 315.1654 23739.776 23739.776 512.15768 512.15768 25000 -8415.0946 -8415.0946 -8496.4965 -8496.4965 315.03376 315.03376 23729.054 23729.054 817.03493 817.03493 Loop time of 98.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.348 hours/ns, 10.157 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 | 97.962 | 97.962 | 97.962 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074056 | 0.074056 | 0.074056 | 0.0 | 0.08 Output | 0.00016768 | 0.00016768 | 0.00016768 | 0.0 | 0.00 Modify | 0.35993 | 0.35993 | 0.35993 | 0.0 | 0.37 Other | | 0.05587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116776 ave 116776 max 116776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116776 Ave neighs/atom = 58.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132864167864, Press = 4.4683920319073 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8415.0946 -8415.0946 -8496.4965 -8496.4965 315.03376 315.03376 23729.054 23729.054 817.03493 817.03493 26000 -8411.288 -8411.288 -8495.2533 -8495.2533 324.95426 324.95426 23710.279 23710.279 2511.3892 2511.3892 Loop time of 98.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.412 hours/ns, 10.133 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 | 98.195 | 98.195 | 98.195 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073764 | 0.073764 | 0.073764 | 0.0 | 0.07 Output | 0.00017126 | 0.00017126 | 0.00017126 | 0.0 | 0.00 Modify | 0.36012 | 0.36012 | 0.36012 | 0.0 | 0.36 Other | | 0.05521 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116858 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168952329448, Press = 3.72302029919308 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8411.288 -8411.288 -8495.2533 -8495.2533 324.95426 324.95426 23710.279 23710.279 2511.3892 2511.3892 27000 -8415.3965 -8415.3965 -8496.498 -8496.498 313.87105 313.87105 23687.361 23687.361 3824.2636 3824.2636 Loop time of 98.7268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.424 hours/ns, 10.129 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 | 98.236 | 98.236 | 98.236 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074427 | 0.074427 | 0.074427 | 0.0 | 0.08 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.36141 | 0.36141 | 0.36141 | 0.0 | 0.37 Other | | 0.05522 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116872 ave 116872 max 116872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116872 Ave neighs/atom = 58.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186127475459, Press = 1.45068344468856 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newtonttributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.6134 -8436.6134 -8507.5688 -8507.5688 274.60492 274.60492 23690.484 23690.484 1132.688 1132.688 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 Loop time of 115.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.143 hours/ns, 8.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.12 | 115.12 | 115.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085584 | 0.085584 | 0.085584 | 0.0 | 0.07 Output | 0.00021517 | 0.00021517 | 0.00021517 | 0.0 | 0.00 Modify | 0.44649 | 0.44649 | 0.44649 | 0.0 | 0.39 Other | | 0.06432 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116598 ave 116598 max 116598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116598 Ave neighs/atom = 58.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.538158881656, Press = -0.529168171407699 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 Loop time of 114.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.933 hours/ns, 8.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.36 | 114.36 | 114.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084706 | 0.084706 | 0.084706 | 0.0 | 0.07 Output | 0.00020184 | 0.00020184 | 0.00020184 | 0.0 | 0.00 Modify | 0.44567 | 0.44567 | 0.44567 | 0.0 | 0.39 Other | | 0.06299 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116618 ave 116618 max 116618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116618 Ave neighs/atom = 58.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.521853150239, Press = -1.7507439119854 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 Loop time of 111.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.834 hours/ns, 9.009 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 | 110.43 | 110.43 | 110.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081778 | 0.081778 | 0.081778 | 0.0 | 0.07 Output | 0.00017003 | 0.00017003 | 0.00017003 | 0.0 | 0.00 Modify | 0.42568 | 0.42568 | 0.42568 | 0.0 | 0.38 Other | | 0.06171 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.54778259868, Press = -0.815832820656344 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 Loop time of 114.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.795 hours/ns, 8.737 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 | 113.87 | 113.87 | 113.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083275 | 0.083275 | 0.083275 | 0.0 | 0.07 Output | 0.00016867 | 0.00016867 | 0.00016867 | 0.0 | 0.00 Modify | 0.44323 | 0.44323 | 0.44323 | 0.0 | 0.39 Other | | 0.06292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116642 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63703758404, Press = -0.0631694301171569 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 Loop time of 114.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.792 hours/ns, 8.737 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 | 113.86 | 113.86 | 113.86 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083584 | 0.083584 | 0.083584 | 0.0 | 0.07 Output | 0.00020288 | 0.00020288 | 0.00020288 | 0.0 | 0.00 Modify | 0.44393 | 0.44393 | 0.44393 | 0.0 | 0.39 Other | | 0.0631 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691090784212, Press = -1.72713763864925 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 Loop time of 115.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.989 hours/ns, 8.683 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 | 114.57 | 114.57 | 114.57 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08506 | 0.08506 | 0.08506 | 0.0 | 0.07 Output | 0.0001705 | 0.0001705 | 0.0001705 | 0.0 | 0.00 Modify | 0.44712 | 0.44712 | 0.44712 | 0.0 | 0.39 Other | | 0.06252 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116648 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696614545563, Press = -1.49138202014318 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 Loop time of 115.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.966 hours/ns, 8.690 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 | 114.48 | 114.48 | 114.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084983 | 0.084983 | 0.084983 | 0.0 | 0.07 Output | 0.0001698 | 0.0001698 | 0.0001698 | 0.0 | 0.00 Modify | 0.44653 | 0.44653 | 0.44653 | 0.0 | 0.39 Other | | 0.06224 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116624 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711312427819, Press = 0.937960895683406 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 Loop time of 108.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.202 hours/ns, 9.197 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 | 108.18 | 108.18 | 108.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080954 | 0.080954 | 0.080954 | 0.0 | 0.07 Output | 0.00020976 | 0.00020976 | 0.00020976 | 0.0 | 0.00 Modify | 0.41127 | 0.41127 | 0.41127 | 0.0 | 0.38 Other | | 0.05929 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 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: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760799554314, Press = -2.16651823376417 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 Loop time of 115.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.095 hours/ns, 8.655 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.95 | 114.95 | 114.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085992 | 0.085992 | 0.085992 | 0.0 | 0.07 Output | 0.00016894 | 0.00016894 | 0.00016894 | 0.0 | 0.00 Modify | 0.44726 | 0.44726 | 0.44726 | 0.0 | 0.39 Other | | 0.06294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116588 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828181012291, Press = -2.07263921233381 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 Loop time of 115.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.045 hours/ns, 8.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.77 | 114.77 | 114.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085569 | 0.085569 | 0.085569 | 0.0 | 0.07 Output | 0.0002884 | 0.0002884 | 0.0002884 | 0.0 | 0.00 Modify | 0.44509 | 0.44509 | 0.44509 | 0.0 | 0.39 Other | | 0.06262 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116662 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868931508053, Press = 0.820187454703778 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 Loop time of 115.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.143 hours/ns, 8.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.12 | 115.12 | 115.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085561 | 0.085561 | 0.085561 | 0.0 | 0.07 Output | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.00 Modify | 0.44673 | 0.44673 | 0.44673 | 0.0 | 0.39 Other | | 0.0629 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116644 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935044262803, Press = -1.71669470158105 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 Loop time of 115.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 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 | 114.67 | 114.67 | 114.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085306 | 0.085306 | 0.085306 | 0.0 | 0.07 Output | 0.00016933 | 0.00016933 | 0.00016933 | 0.0 | 0.00 Modify | 0.44652 | 0.44652 | 0.44652 | 0.0 | 0.39 Other | | 0.06259 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116646 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916715696177, Press = -1.52831902868397 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 Loop time of 115.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.101 hours/ns, 8.653 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 | 114.97 | 114.97 | 114.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085541 | 0.085541 | 0.085541 | 0.0 | 0.07 Output | 0.00025399 | 0.00025399 | 0.00025399 | 0.0 | 0.00 Modify | 0.44515 | 0.44515 | 0.44515 | 0.0 | 0.39 Other | | 0.06272 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116686 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977622602836, Press = 3.30341261156884 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 Loop time of 115.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.101 hours/ns, 8.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.97 | 114.97 | 114.97 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085435 | 0.085435 | 0.085435 | 0.0 | 0.07 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.44771 | 0.44771 | 0.44771 | 0.0 | 0.39 Other | | 0.06341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 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: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00100633413, Press = -1.27608098653536 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 Loop time of 115.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.043 hours/ns, 8.669 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.76 | 114.76 | 114.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084033 | 0.084033 | 0.084033 | 0.0 | 0.07 Output | 0.000168 | 0.000168 | 0.000168 | 0.0 | 0.00 Modify | 0.44356 | 0.44356 | 0.44356 | 0.0 | 0.38 Other | | 0.06263 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 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: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084842236216, Press = -1.46174901063793 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 Loop time of 115.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.123 hours/ns, 8.647 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.05 | 115.05 | 115.05 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084863 | 0.084863 | 0.084863 | 0.0 | 0.07 Output | 0.0001686 | 0.0001686 | 0.0001686 | 0.0 | 0.00 Modify | 0.44759 | 0.44759 | 0.44759 | 0.0 | 0.39 Other | | 0.0634 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116636 ave 116636 max 116636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116636 Ave neighs/atom = 58.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.072843731782, Press = 0.42492705038143 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 Loop time of 115.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.986 hours/ns, 8.684 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 | 114.56 | 114.56 | 114.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08368 | 0.08368 | 0.08368 | 0.0 | 0.07 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.446 | 0.446 | 0.446 | 0.0 | 0.39 Other | | 0.06303 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116688 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030660634573, Press = -0.877934288091088 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 Loop time of 108.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.051 hours/ns, 9.243 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 | 107.63 | 107.63 | 107.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079964 | 0.079964 | 0.079964 | 0.0 | 0.07 Output | 0.00016749 | 0.00016749 | 0.00016749 | 0.0 | 0.00 Modify | 0.40983 | 0.40983 | 0.40983 | 0.0 | 0.38 Other | | 0.06132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116556 ave 116556 max 116556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116556 Ave neighs/atom = 58.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988282859684, Press = -1.55263758771999 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 Loop time of 97.2451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.013 hours/ns, 10.283 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 | 96.761 | 96.761 | 96.761 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072284 | 0.072284 | 0.072284 | 0.0 | 0.07 Output | 0.00016955 | 0.00016955 | 0.00016955 | 0.0 | 0.00 Modify | 0.35503 | 0.35503 | 0.35503 | 0.0 | 0.37 Other | | 0.05681 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958993703157, Press = 1.78501343471826 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 Loop time of 97.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.034 hours/ns, 10.275 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 | 96.837 | 96.837 | 96.837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.07 Output | 0.00016966 | 0.00016966 | 0.00016966 | 0.0 | 0.00 Modify | 0.35532 | 0.35532 | 0.35532 | 0.0 | 0.37 Other | | 0.05634 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017853843853, Press = -0.564035265059979 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 Loop time of 97.2273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.008 hours/ns, 10.285 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 | 96.744 | 96.744 | 96.744 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071854 | 0.071854 | 0.071854 | 0.0 | 0.07 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.35493 | 0.35493 | 0.35493 | 0.0 | 0.37 Other | | 0.05671 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 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: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052768624272, Press = -1.15846505724166 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 49000 -8437.7708 -8437.7708 -8506.9129 -8506.9129 267.5874 267.5874 23692.34 23692.34 1079.7575 1079.7575 Loop time of 97.1719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.992 hours/ns, 10.291 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 | 96.687 | 96.687 | 96.687 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 0.07 Output | 0.00016717 | 0.00016717 | 0.00016717 | 0.0 | 0.00 Modify | 0.35543 | 0.35543 | 0.35543 | 0.0 | 0.37 Other | | 0.0564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116650 ave 116650 max 116650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116650 Ave neighs/atom = 58.325 Neighbor list builds = 0 Dangerous builds = 0 23708.0771205042 LAMMPS calculation completed