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 = 3.3023439 3.3023439 3.3023439 Created orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36013.6300215875 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_893505888031_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16102.65 -16102.65 -16183.565 -16183.565 313.15 313.15 36013.63 36013.63 2399.8456 2399.8456 1000 -16017.796 -16017.796 -16089.984 -16089.984 279.37505 279.37505 36101.773 36101.773 6283.5672 6283.5672 Loop time of 90.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.952 ns/day, 25.209 hours/ns, 11.019 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 | 90.67 | 90.67 | 90.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 0.02 Output | 0.00014883 | 0.00014883 | 0.00014883 | 0.0 | 0.00 Modify | 0.060432 | 0.060432 | 0.060432 | 0.0 | 0.07 Other | | 0.005505 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16017.796 -16017.796 -16089.984 -16089.984 279.37505 279.37505 36101.773 36101.773 6283.5672 6283.5672 2000 -16017.178 -16017.178 -16101.156 -16101.156 325.00543 325.00543 36219.053 36219.053 -1061.7741 -1061.7741 Loop time of 95.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.482 hours/ns, 10.489 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 | 95.255 | 95.255 | 95.255 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 0.02 Output | 3.7871e-05 | 3.7871e-05 | 3.7871e-05 | 0.0 | 0.00 Modify | 0.059463 | 0.059463 | 0.059463 | 0.0 | 0.06 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128964 ave 128964 max 128964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128964 Ave neighs/atom = 64.482 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16017.178 -16017.178 -16101.156 -16101.156 325.00543 325.00543 36219.053 36219.053 -1061.7741 -1061.7741 3000 -16020.831 -16020.831 -16103.855 -16103.855 321.31119 321.31119 36172.21 36172.21 1218.2757 1218.2757 Loop time of 95.4962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.527 hours/ns, 10.472 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 | 95.416 | 95.416 | 95.416 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.02 Output | 3.722e-05 | 3.722e-05 | 3.722e-05 | 0.0 | 0.00 Modify | 0.059405 | 0.059405 | 0.059405 | 0.0 | 0.06 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16020.831 -16020.831 -16103.855 -16103.855 321.31119 321.31119 36172.21 36172.21 1218.2757 1218.2757 4000 -16021.227 -16021.227 -16097.726 -16097.726 296.06159 296.06159 36179.087 36179.087 1271.725 1271.725 Loop time of 95.6088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.558 hours/ns, 10.459 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 | 95.529 | 95.529 | 95.529 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.02 Output | 4.0266e-05 | 4.0266e-05 | 4.0266e-05 | 0.0 | 0.00 Modify | 0.059461 | 0.059461 | 0.059461 | 0.0 | 0.06 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128582 ave 128582 max 128582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128582 Ave neighs/atom = 64.291 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16021.227 -16021.227 -16097.726 -16097.726 296.06159 296.06159 36179.087 36179.087 1271.725 1271.725 5000 -16020.117 -16020.117 -16096.988 -16096.988 297.49726 297.49726 36221.832 36221.832 -1218.2761 -1218.2761 Loop time of 95.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.631 hours/ns, 10.430 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 | 95.793 | 95.793 | 95.793 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 0.02 Output | 2.9335e-05 | 2.9335e-05 | 2.9335e-05 | 0.0 | 0.00 Modify | 0.059625 | 0.059625 | 0.059625 | 0.0 | 0.06 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128912 ave 128912 max 128912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128912 Ave neighs/atom = 64.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.139534823164, Press = 85.5325965744248 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16020.117 -16020.117 -16096.988 -16096.988 297.49726 297.49726 36221.832 36221.832 -1218.2761 -1218.2761 6000 -16020.437 -16020.437 -16098.253 -16098.253 301.15484 301.15484 36242.802 36242.802 -2124.476 -2124.476 Loop time of 95.8937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 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 | 95.811 | 95.811 | 95.811 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 0.02 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.06 Other | | 0.005329 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128706 ave 128706 max 128706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128706 Ave neighs/atom = 64.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.232307933628, Press = -5.57890162960846 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16020.437 -16020.437 -16098.253 -16098.253 301.15484 301.15484 36242.802 36242.802 -2124.476 -2124.476 7000 -16021.327 -16021.327 -16097.131 -16097.131 293.36944 293.36944 36202.415 36202.415 93.937812 93.937812 Loop time of 95.7923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.609 hours/ns, 10.439 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 | 95.71 | 95.71 | 95.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.02 Output | 3.0949e-05 | 3.0949e-05 | 3.0949e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.06 Other | | 0.005336 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128660 ave 128660 max 128660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128660 Ave neighs/atom = 64.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.293413642174, Press = 45.3228779392675 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16021.327 -16021.327 -16097.131 -16097.131 293.36944 293.36944 36202.415 36202.415 93.937812 93.937812 8000 -16019.513 -16019.513 -16104.101 -16104.101 327.36176 327.36176 36224.619 36224.619 -1591.4081 -1591.4081 Loop time of 95.7889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.608 hours/ns, 10.440 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 | 95.706 | 95.706 | 95.706 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 0.02 Output | 3.0848e-05 | 3.0848e-05 | 3.0848e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.06 Other | | 0.005326 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128644 ave 128644 max 128644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128644 Ave neighs/atom = 64.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.116081535723, Press = 11.7204538937824 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16019.513 -16019.513 -16104.101 -16104.101 327.36176 327.36176 36224.619 36224.619 -1591.4081 -1591.4081 9000 -16021.964 -16021.964 -16098.699 -16098.699 296.96879 296.96879 36186.203 36186.203 849.63336 849.63336 Loop time of 95.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.439 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 | 95.716 | 95.716 | 95.716 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 0.02 Output | 3.0037e-05 | 3.0037e-05 | 3.0037e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.06 Other | | 0.005327 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 64.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.880950110846, Press = 19.2380697678116 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16021.964 -16021.964 -16098.699 -16098.699 296.96879 296.96879 36186.203 36186.203 849.63336 849.63336 10000 -16018.932 -16018.932 -16102.734 -16102.734 324.32519 324.32519 36213.366 36213.366 -789.13868 -789.13868 Loop time of 95.7285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.591 hours/ns, 10.446 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 | 95.646 | 95.646 | 95.646 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 0.02 Output | 2.9576e-05 | 2.9576e-05 | 2.9576e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.06 Other | | 0.005302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128622 ave 128622 max 128622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128622 Ave neighs/atom = 64.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.808557612226, Press = 6.92622452981174 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16018.932 -16018.932 -16102.734 -16102.734 324.32519 324.32519 36213.366 36213.366 -789.13868 -789.13868 11000 -16016.355 -16016.355 -16098.749 -16098.749 318.87293 318.87293 36189.815 36189.815 923.94762 923.94762 Loop time of 95.6101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.558 hours/ns, 10.459 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 | 95.528 | 95.528 | 95.528 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 0.02 Output | 2.9756e-05 | 2.9756e-05 | 2.9756e-05 | 0.0 | 0.00 Modify | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.06 Other | | 0.005333 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128514 ave 128514 max 128514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128514 Ave neighs/atom = 64.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.077276521368, Press = 0.389627778234395 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16016.355 -16016.355 -16098.749 -16098.749 318.87293 318.87293 36189.815 36189.815 923.94762 923.94762 12000 -16019.886 -16019.886 -16098.601 -16098.601 304.63814 304.63814 36157.917 36157.917 2368.7917 2368.7917 Loop time of 95.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.621 hours/ns, 10.435 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 | 95.753 | 95.753 | 95.753 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.02 Output | 2.9736e-05 | 2.9736e-05 | 2.9736e-05 | 0.0 | 0.00 Modify | 0.061777 | 0.061777 | 0.061777 | 0.0 | 0.06 Other | | 0.00529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128684 ave 128684 max 128684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128684 Ave neighs/atom = 64.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.960883343491, Press = 9.65041541809799 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16019.886 -16019.886 -16098.601 -16098.601 304.63814 304.63814 36157.917 36157.917 2368.7917 2368.7917 13000 -16018.491 -16018.491 -16099.776 -16099.776 314.57977 314.57977 36193.366 36193.366 588.2221 588.2221 Loop time of 95.6365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.566 hours/ns, 10.456 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 | 95.554 | 95.554 | 95.554 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 0.02 Output | 2.9856e-05 | 2.9856e-05 | 2.9856e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.06 Other | | 0.005311 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128714 ave 128714 max 128714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128714 Ave neighs/atom = 64.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.793478443491, Press = 4.11262587548734 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16018.491 -16018.491 -16099.776 -16099.776 314.57977 314.57977 36193.366 36193.366 588.2221 588.2221 14000 -16022.222 -16022.222 -16100.717 -16100.717 303.78645 303.78645 36190.256 36190.256 510.81688 510.81688 Loop time of 95.8321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 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 | 95.75 | 95.75 | 95.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 0.02 Output | 5.1978e-05 | 5.1978e-05 | 5.1978e-05 | 0.0 | 0.00 Modify | 0.06179 | 0.06179 | 0.06179 | 0.0 | 0.06 Other | | 0.005312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128654 ave 128654 max 128654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128654 Ave neighs/atom = 64.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.869487989522, Press = 2.82628206396445 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16022.222 -16022.222 -16100.717 -16100.717 303.78645 303.78645 36190.256 36190.256 510.81688 510.81688 15000 -16018.585 -16018.585 -16100.948 -16100.948 318.75176 318.75176 36158.023 36158.023 2287.2166 2287.2166 Loop time of 95.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.522 hours/ns, 10.473 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 | 95.398 | 95.398 | 95.398 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.02 Output | 3.0467e-05 | 3.0467e-05 | 3.0467e-05 | 0.0 | 0.00 Modify | 0.061757 | 0.061757 | 0.061757 | 0.0 | 0.06 Other | | 0.00531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128594 ave 128594 max 128594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128594 Ave neighs/atom = 64.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.622047050629, Press = 0.174332412329479 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16018.585 -16018.585 -16100.948 -16100.948 318.75176 318.75176 36158.023 36158.023 2287.2166 2287.2166 16000 -16021.477 -16021.477 -16102.618 -16102.618 314.02329 314.02329 36224.5 36224.5 -1370.8437 -1370.8437 Loop time of 95.844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.623 hours/ns, 10.434 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 | 95.762 | 95.762 | 95.762 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.02 Output | 3.0347e-05 | 3.0347e-05 | 3.0347e-05 | 0.0 | 0.00 Modify | 0.061842 | 0.061842 | 0.061842 | 0.0 | 0.06 Other | | 0.00533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128652 ave 128652 max 128652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128652 Ave neighs/atom = 64.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454631582284, Press = -1.22122238677044 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16021.477 -16021.477 -16102.618 -16102.618 314.02329 314.02329 36224.5 36224.5 -1370.8437 -1370.8437 17000 -16021.359 -16021.359 -16100.887 -16100.887 307.78034 307.78034 36214.709 36214.709 -809.78234 -809.78234 Loop time of 95.7989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.439 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 | 95.717 | 95.717 | 95.717 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 0.02 Output | 2.9646e-05 | 2.9646e-05 | 2.9646e-05 | 0.0 | 0.00 Modify | 0.061752 | 0.061752 | 0.061752 | 0.0 | 0.06 Other | | 0.005302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128592 ave 128592 max 128592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128592 Ave neighs/atom = 64.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483999676292, Press = 6.17883095162647 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16021.359 -16021.359 -16100.887 -16100.887 307.78034 307.78034 36214.709 36214.709 -809.78234 -809.78234 18000 -16021.056 -16021.056 -16097.663 -16097.663 296.48036 296.48036 36163.488 36163.488 1961.236 1961.236 Loop time of 95.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.532 hours/ns, 10.470 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 | 95.432 | 95.432 | 95.432 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 0.02 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.06 Other | | 0.005305 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128582 ave 128582 max 128582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128582 Ave neighs/atom = 64.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.507611503017, Press = 2.97630646425067 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16021.056 -16021.056 -16097.663 -16097.663 296.48036 296.48036 36163.488 36163.488 1961.236 1961.236 19000 -16017.412 -16017.412 -16095.932 -16095.932 303.88328 303.88328 36180.897 36180.897 1324.9776 1324.9776 Loop time of 95.9074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.641 hours/ns, 10.427 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 | 95.825 | 95.825 | 95.825 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 0.02 Output | 2.9987e-05 | 2.9987e-05 | 2.9987e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.06 Other | | 0.005317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128826 ave 128826 max 128826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128826 Ave neighs/atom = 64.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424696414676, Press = -1.26488568034313 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16017.412 -16017.412 -16095.932 -16095.932 303.88328 303.88328 36180.897 36180.897 1324.9776 1324.9776 20000 -16019.485 -16019.485 -16098.572 -16098.572 306.07324 306.07324 36201.185 36201.185 -4.2451562 -4.2451562 Loop time of 95.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.654 hours/ns, 10.422 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 | 95.871 | 95.871 | 95.871 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.02 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.061769 | 0.061769 | 0.061769 | 0.0 | 0.06 Other | | 0.00533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128804 ave 128804 max 128804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128804 Ave neighs/atom = 64.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.622492524959, Press = 1.03885544355195 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16019.485 -16019.485 -16098.572 -16098.572 306.07324 306.07324 36201.185 36201.185 -4.2451562 -4.2451562 21000 -16021.351 -16021.351 -16100.007 -16100.007 304.40623 304.40623 36203.463 36203.463 -151.66608 -151.66608 Loop time of 95.8926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 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 | 95.81 | 95.81 | 95.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.02 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.06 Other | | 0.005301 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128764 ave 128764 max 128764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128764 Ave neighs/atom = 64.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647575734129, Press = -0.00706068187502473 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16021.351 -16021.351 -16100.007 -16100.007 304.40623 304.40623 36203.463 36203.463 -151.66608 -151.66608 22000 -16015.78 -16015.78 -16097.098 -16097.098 314.70759 314.70759 36227.763 36227.763 -1190.0745 -1190.0745 Loop time of 95.7183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.588 hours/ns, 10.447 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 | 95.636 | 95.636 | 95.636 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 0.02 Output | 2.9866e-05 | 2.9866e-05 | 2.9866e-05 | 0.0 | 0.00 Modify | 0.06179 | 0.06179 | 0.06179 | 0.0 | 0.06 Other | | 0.005304 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128668 ave 128668 max 128668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128668 Ave neighs/atom = 64.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.659936617088, Press = 0.0358164280485067 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16015.78 -16015.78 -16097.098 -16097.098 314.70759 314.70759 36227.763 36227.763 -1190.0745 -1190.0745 23000 -16016.982 -16016.982 -16098.139 -16098.139 314.08642 314.08642 36256.259 36256.259 -2793.445 -2793.445 Loop time of 95.7077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.585 hours/ns, 10.448 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 | 95.625 | 95.625 | 95.625 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015221 | 0.015221 | 0.015221 | 0.0 | 0.02 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.06 Other | | 0.005334 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128702 ave 128702 max 128702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128702 Ave neighs/atom = 64.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527794261993, Press = 1.06268417812028 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16016.982 -16016.982 -16098.139 -16098.139 314.08642 314.08642 36256.259 36256.259 -2793.445 -2793.445 24000 -16020.683 -16020.683 -16101.78 -16101.78 313.85101 313.85101 36197.848 36197.848 47.730342 47.730342 Loop time of 95.7861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.607 hours/ns, 10.440 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 | 95.704 | 95.704 | 95.704 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 0.02 Output | 3.0046e-05 | 3.0046e-05 | 3.0046e-05 | 0.0 | 0.00 Modify | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.06 Other | | 0.005317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128602 ave 128602 max 128602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128602 Ave neighs/atom = 64.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.48302147274, Press = 2.71223175275007 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16020.683 -16020.683 -16101.78 -16101.78 313.85101 313.85101 36197.848 36197.848 47.730342 47.730342 25000 -16021.959 -16021.959 -16102.451 -16102.451 311.51429 311.51429 36159.854 36159.854 2042.2171 2042.2171 Loop time of 95.7627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.601 hours/ns, 10.442 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 | 95.68 | 95.68 | 95.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 0.02 Output | 3.1229e-05 | 3.1229e-05 | 3.1229e-05 | 0.0 | 0.00 Modify | 0.061834 | 0.061834 | 0.061834 | 0.0 | 0.06 Other | | 0.005308 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128600 ave 128600 max 128600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128600 Ave neighs/atom = 64.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455873251786, Press = 2.59122849793371 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16021.959 -16021.959 -16102.451 -16102.451 311.51429 311.51429 36159.854 36159.854 2042.2171 2042.2171 26000 -16019.066 -16019.066 -16100.383 -16100.383 314.70628 314.70628 36215.17 36215.17 -781.53669 -781.53669 Loop time of 95.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.530 hours/ns, 10.470 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 | 95.426 | 95.426 | 95.426 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 0.02 Output | 2.9906e-05 | 2.9906e-05 | 2.9906e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.06 Other | | 0.005301 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128612 ave 128612 max 128612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128612 Ave neighs/atom = 64.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452186432828, Press = -0.191658166024049 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16019.066 -16019.066 -16100.383 -16100.383 314.70628 314.70628 36215.17 36215.17 -781.53669 -781.53669 27000 -16020.067 -16020.067 -16103.816 -16103.816 324.11509 324.11509 36196.711 36196.711 13.065635 13.065635 Loop time of 95.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.603 hours/ns, 10.442 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 | 95.689 | 95.689 | 95.689 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 0.02 Output | 3.0517e-05 | 3.0517e-05 | 3.0517e-05 | 0.0 | 0.00 Modify | 0.061809 | 0.061809 | 0.061809 | 0.0 | 0.06 Other | | 0.005307 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505918839876, Press = 1.41910157607582 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16020.067 -16020.067 -16103.816 -16103.816 324.11509 324.11509 36196.711 36196.711 13.065635 13.065635 28000 -16020.71 -16020.71 -16097.671 -16097.671 297.84601 297.84601 36213.691 36213.691 -650.96454 -650.96454 Loop time of 95.9262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.646 hours/ns, 10.425 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 | 95.844 | 95.844 | 95.844 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.02 Output | 3.0257e-05 | 3.0257e-05 | 3.0257e-05 | 0.0 | 0.00 Modify | 0.061856 | 0.061856 | 0.061856 | 0.0 | 0.06 Other | | 0.005337 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128604 ave 128604 max 128604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128604 Ave neighs/atom = 64.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515968654065, Press = 1.48555222580213 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16020.71 -16020.71 -16097.671 -16097.671 297.84601 297.84601 36213.691 36213.691 -650.96454 -650.96454 29000 -16015.993 -16015.993 -16096.283 -16096.283 310.72858 310.72858 36153.644 36153.644 2760.3321 2760.3321 Loop time of 95.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.587 hours/ns, 10.448 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 | 95.631 | 95.631 | 95.631 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 0.02 Output | 2.8343e-05 | 2.8343e-05 | 2.8343e-05 | 0.0 | 0.00 Modify | 0.061792 | 0.061792 | 0.061792 | 0.0 | 0.06 Other | | 0.005327 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128674 ave 128674 max 128674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128674 Ave neighs/atom = 64.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.599134210838, Press = 2.87363553011849 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16015.993 -16015.993 -16096.283 -16096.283 310.72858 310.72858 36153.644 36153.644 2760.3321 2760.3321 30000 -16018.57 -16018.57 -16102.528 -16102.528 324.92652 324.92652 36161.316 36161.316 1953.1652 1953.1652 Loop time of 95.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.624 hours/ns, 10.434 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 | 95.763 | 95.763 | 95.763 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 0.02 Output | 3.0287e-05 | 3.0287e-05 | 3.0287e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.06 Other | | 0.00531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128734 ave 128734 max 128734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128734 Ave neighs/atom = 64.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558170834134, Press = -1.0595489903398 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16018.57 -16018.57 -16102.528 -16102.528 324.92652 324.92652 36161.316 36161.316 1953.1652 1953.1652 31000 -16020.501 -16020.501 -16100.363 -16100.363 309.07633 309.07633 36236.954 36236.954 -1967.4582 -1967.4582 Loop time of 95.7974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.610 hours/ns, 10.439 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 | 95.715 | 95.715 | 95.715 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.02 Output | 2.9917e-05 | 2.9917e-05 | 2.9917e-05 | 0.0 | 0.00 Modify | 0.061764 | 0.061764 | 0.061764 | 0.0 | 0.06 Other | | 0.005316 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128602 ave 128602 max 128602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128602 Ave neighs/atom = 64.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524823639239, Press = 0.356558981641591 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16020.501 -16020.501 -16100.363 -16100.363 309.07633 309.07633 36236.954 36236.954 -1967.4582 -1967.4582 32000 -16019.352 -16019.352 -16099.676 -16099.676 310.86225 310.86225 36218.606 36218.606 -878.03867 -878.03867 Loop time of 95.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.553 hours/ns, 10.461 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 | 95.508 | 95.508 | 95.508 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 0.02 Output | 3.0137e-05 | 3.0137e-05 | 3.0137e-05 | 0.0 | 0.00 Modify | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.06 Other | | 0.005309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474801311531, Press = 1.5897202219783 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16019.352 -16019.352 -16099.676 -16099.676 310.86225 310.86225 36218.606 36218.606 -878.03867 -878.03867 33000 -16021.046 -16021.046 -16101.637 -16101.637 311.89338 311.89338 36174.376 36174.376 1272.7534 1272.7534 Loop time of 95.8351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.621 hours/ns, 10.435 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 | 95.753 | 95.753 | 95.753 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 0.02 Output | 3.191e-05 | 3.191e-05 | 3.191e-05 | 0.0 | 0.00 Modify | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.06 Other | | 0.005336 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128628 ave 128628 max 128628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128628 Ave neighs/atom = 64.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446737179767, Press = 1.53837025710401 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16021.046 -16021.046 -16101.637 -16101.637 311.89338 311.89338 36174.376 36174.376 1272.7534 1272.7534 34000 -16017.727 -16017.727 -16095.48 -16095.48 300.90994 300.90994 36195.174 36195.174 601.36586 601.36586 Loop time of 95.8329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 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 | 95.751 | 95.751 | 95.751 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015109 | 0.015109 | 0.015109 | 0.0 | 0.02 Output | 3.1119e-05 | 3.1119e-05 | 3.1119e-05 | 0.0 | 0.00 Modify | 0.061766 | 0.061766 | 0.061766 | 0.0 | 0.06 Other | | 0.005308 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128686 ave 128686 max 128686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128686 Ave neighs/atom = 64.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405541465537, Press = 1.02725943141208 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16017.727 -16017.727 -16095.48 -16095.48 300.90994 300.90994 36195.174 36195.174 601.36586 601.36586 35000 -16020.096 -16020.096 -16101.844 -16101.844 316.37611 316.37611 36196.856 36196.856 36.680868 36.680868 Loop time of 95.6904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.581 hours/ns, 10.450 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 | 95.608 | 95.608 | 95.608 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 0.02 Output | 3.0398e-05 | 3.0398e-05 | 3.0398e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.06 Other | | 0.005317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128788 ave 128788 max 128788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128788 Ave neighs/atom = 64.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450417084389, Press = 1.21604038708938 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16020.096 -16020.096 -16101.844 -16101.844 316.37611 316.37611 36196.856 36196.856 36.680868 36.680868 36000 -16020.733 -16020.733 -16102.969 -16102.969 318.26246 318.26246 36150.959 36150.959 2499.7893 2499.7893 Loop time of 95.7402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.594 hours/ns, 10.445 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 | 95.658 | 95.658 | 95.658 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.02 Output | 3.0258e-05 | 3.0258e-05 | 3.0258e-05 | 0.0 | 0.00 Modify | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.06 Other | | 0.005329 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128666 ave 128666 max 128666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128666 Ave neighs/atom = 64.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378719135675, Press = 1.46101373443025 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16020.733 -16020.733 -16102.969 -16102.969 318.26246 318.26246 36150.959 36150.959 2499.7893 2499.7893 37000 -16015.683 -16015.683 -16099.326 -16099.326 323.7073 323.7073 36174.256 36174.256 1659.488 1659.488 Loop time of 95.9028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.640 hours/ns, 10.427 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 | 95.819 | 95.819 | 95.819 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 0.02 Output | 3.2591e-05 | 3.2591e-05 | 3.2591e-05 | 0.0 | 0.00 Modify | 0.06259 | 0.06259 | 0.06259 | 0.0 | 0.07 Other | | 0.005401 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128700 ave 128700 max 128700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128700 Ave neighs/atom = 64.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385941991663, Press = -1.04848836062703 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16015.683 -16015.683 -16099.326 -16099.326 323.7073 323.7073 36174.256 36174.256 1659.488 1659.488 38000 -16019.214 -16019.214 -16101.933 -16101.933 320.13055 320.13055 36226.688 36226.688 -1422.7877 -1422.7877 Loop time of 95.8243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.618 hours/ns, 10.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.742 | 95.742 | 95.742 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 0.02 Output | 2.7352e-05 | 2.7352e-05 | 2.7352e-05 | 0.0 | 0.00 Modify | 0.061853 | 0.061853 | 0.061853 | 0.0 | 0.06 Other | | 0.005322 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128724 ave 128724 max 128724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128724 Ave neighs/atom = 64.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461638735586, Press = -0.524770034208907 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16019.214 -16019.214 -16101.933 -16101.933 320.13055 320.13055 36226.688 36226.688 -1422.7877 -1422.7877 39000 -16018.953 -16018.953 -16100.422 -16100.422 315.29143 315.29143 36210.404 36210.404 -401.49794 -401.49794 Loop time of 95.7246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.590 hours/ns, 10.447 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 | 95.642 | 95.642 | 95.642 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.02 Output | 2.9326e-05 | 2.9326e-05 | 2.9326e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.06 Other | | 0.005317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128536 ave 128536 max 128536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128536 Ave neighs/atom = 64.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481671680593, Press = 0.935039869793531 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16018.953 -16018.953 -16100.422 -16100.422 315.29143 315.29143 36210.404 36210.404 -401.49794 -401.49794 40000 -16018.921 -16018.921 -16100.4 -16100.4 315.33163 315.33163 36202.875 36202.875 6.9262535 6.9262535 Loop time of 95.8623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 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 | 95.78 | 95.78 | 95.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.02 Output | 2.8193e-05 | 2.8193e-05 | 2.8193e-05 | 0.0 | 0.00 Modify | 0.061974 | 0.061974 | 0.061974 | 0.0 | 0.06 Other | | 0.005343 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469848244433, Press = 0.768059513873458 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16018.921 -16018.921 -16100.4 -16100.4 315.33163 315.33163 36202.875 36202.875 6.9262535 6.9262535 41000 -16021.19 -16021.19 -16100.79 -16100.79 308.06136 308.06136 36212.013 36212.013 -591.57057 -591.57057 Loop time of 96.1534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.709 hours/ns, 10.400 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 | 96.071 | 96.071 | 96.071 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 0.02 Output | 3.0408e-05 | 3.0408e-05 | 3.0408e-05 | 0.0 | 0.00 Modify | 0.061899 | 0.061899 | 0.061899 | 0.0 | 0.06 Other | | 0.005316 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128616 ave 128616 max 128616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128616 Ave neighs/atom = 64.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489156222692, Press = 0.278572949250125 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16021.19 -16021.19 -16100.79 -16100.79 308.06136 308.06136 36212.013 36212.013 -591.57057 -591.57057 42000 -16020.655 -16020.655 -16100.718 -16100.718 309.85139 309.85139 36236.902 36236.902 -1891.3869 -1891.3869 Loop time of 95.7835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.607 hours/ns, 10.440 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 | 95.701 | 95.701 | 95.701 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.02 Output | 3.6188e-05 | 3.6188e-05 | 3.6188e-05 | 0.0 | 0.00 Modify | 0.061885 | 0.061885 | 0.061885 | 0.0 | 0.06 Other | | 0.005318 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458687331797, Press = 0.657983399958004 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16020.655 -16020.655 -16100.718 -16100.718 309.85139 309.85139 36236.902 36236.902 -1891.3869 -1891.3869 43000 -16019.413 -16019.413 -16101.493 -16101.493 317.65917 317.65917 36169.783 36169.783 1673.2037 1673.2037 Loop time of 95.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.595 hours/ns, 10.445 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 | 95.659 | 95.659 | 95.659 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.02 Output | 3.4585e-05 | 3.4585e-05 | 3.4585e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.06 Other | | 0.005302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458485925308, Press = 1.43357818978028 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16019.413 -16019.413 -16101.493 -16101.493 317.65917 317.65917 36169.783 36169.783 1673.2037 1673.2037 44000 -16018.888 -16018.888 -16098.378 -16098.378 307.63649 307.63649 36163.734 36163.734 2240.8093 2240.8093 Loop time of 95.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.593 hours/ns, 10.445 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 | 95.654 | 95.654 | 95.654 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 0.02 Output | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.06 Other | | 0.005302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128672 ave 128672 max 128672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128672 Ave neighs/atom = 64.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425620909975, Press = -0.491029159139899 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16018.888 -16018.888 -16098.378 -16098.378 307.63649 307.63649 36163.734 36163.734 2240.8093 2240.8093 45000 -16020.628 -16020.628 -16100.268 -16100.268 308.21582 308.21582 36231.757 36231.757 -1579.3542 -1579.3542 Loop time of 95.8937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 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 | 95.811 | 95.811 | 95.811 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.02 Output | 3.3934e-05 | 3.3934e-05 | 3.3934e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.06 Other | | 0.005313 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 64.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45374080784, Press = 0.223542382138913 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16020.628 -16020.628 -16100.268 -16100.268 308.21582 308.21582 36231.757 36231.757 -1579.3542 -1579.3542 46000 -16019.899 -16019.899 -16101.626 -16101.626 316.29459 316.29459 36222.175 36222.175 -1066.8313 -1066.8313 Loop time of 95.7072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.585 hours/ns, 10.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.625 | 95.625 | 95.625 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 0.02 Output | 7.1765e-05 | 7.1765e-05 | 7.1765e-05 | 0.0 | 0.00 Modify | 0.062002 | 0.062002 | 0.062002 | 0.0 | 0.06 Other | | 0.005319 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 64.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386366221889, Press = 1.12221053427041 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16019.899 -16019.899 -16101.626 -16101.626 316.29459 316.29459 36222.175 36222.175 -1066.8313 -1066.8313 47000 -16018.683 -16018.683 -16100.022 -16100.022 314.79274 314.79274 36184.756 36184.756 958.72474 958.72474 Loop time of 95.6646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.573 hours/ns, 10.453 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 | 95.582 | 95.582 | 95.582 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015231 | 0.015231 | 0.015231 | 0.0 | 0.02 Output | 3.4485e-05 | 3.4485e-05 | 3.4485e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.06 Other | | 0.005335 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128606 ave 128606 max 128606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128606 Ave neighs/atom = 64.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360217397279, Press = 0.512733413286526 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16018.683 -16018.683 -16100.022 -16100.022 314.79274 314.79274 36184.756 36184.756 958.72474 958.72474 48000 -16021.38 -16021.38 -16100.309 -16100.309 305.46593 305.46593 36188.75 36188.75 632.08411 632.08411 Loop time of 96.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.687 hours/ns, 10.409 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 | 95.99 | 95.99 | 95.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.02 Output | 3.4986e-05 | 3.4986e-05 | 3.4986e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.06 Other | | 0.0053 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128662 ave 128662 max 128662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128662 Ave neighs/atom = 64.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.305115124663, Press = 0.685146133468645 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16021.38 -16021.38 -16100.309 -16100.309 305.46593 305.46593 36188.75 36188.75 632.08411 632.08411 49000 -16016.208 -16016.208 -16098.89 -16098.89 319.98641 319.98641 36162.844 36162.844 2294.3182 2294.3182 Loop time of 96.0571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.683 hours/ns, 10.410 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 | 95.975 | 95.975 | 95.975 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.02 Output | 3.4966e-05 | 3.4966e-05 | 3.4966e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.06 Other | | 0.00536 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128640 ave 128640 max 128640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128640 Ave neighs/atom = 64.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294787677862, Press = -1.09424055021128 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16016.208 -16016.208 -16098.89 -16098.89 319.98641 319.98641 36162.844 36162.844 2294.3182 2294.3182 50000 -16016.745 -16016.745 -16097.656 -16097.656 313.13444 313.13444 36233.598 36233.598 -1371.7929 -1371.7929 Loop time of 96.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.672 hours/ns, 10.415 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 | 95.937 | 95.937 | 95.937 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 0.02 Output | 3.4154e-05 | 3.4154e-05 | 3.4154e-05 | 0.0 | 0.00 Modify | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.06 Other | | 0.005458 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128742 ave 128742 max 128742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128742 Ave neighs/atom = 64.371 Neighbor list builds = 0 Dangerous builds = 0 36201.0998233317 LAMMPS calculation completed