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 = 5.5804867 5.5804867 5.5804867 Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 173786.579609503 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_708495328010_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7208.4674 -7208.4674 -7360 -7360 293.15 293.15 173786.58 173786.58 931.33989 931.33989 1000 -7067.2616 -7067.2616 -7223.459 -7223.459 302.17446 302.17446 177864.41 177864.41 -30.206528 -30.206528 Loop time of 210.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.388 hours/ns, 4.757 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 | 209.06 | 209.06 | 209.06 | 0.0 | 99.46 Neigh | 0.27985 | 0.27985 | 0.27985 | 0.0 | 0.13 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.05 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.65547 | 0.65547 | 0.65547 | 0.0 | 0.31 Other | | 0.09075 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 195318 ave 195318 max 195318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195318 Ave neighs/atom = 48.8295 Neighbor list builds = 8 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7067.2616 -7067.2616 -7223.459 -7223.459 302.17446 302.17446 177864.41 177864.41 -30.206528 -30.206528 2000 -7070.1124 -7070.1124 -7219.6927 -7219.6927 289.37329 289.37329 177950.34 177950.34 -93.080963 -93.080963 Loop time of 233.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.973 hours/ns, 4.275 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 | 232.58 | 232.58 | 232.58 | 0.0 | 99.43 Neigh | 0.32969 | 0.32969 | 0.32969 | 0.0 | 0.14 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 0.05 Output | 0.00027196 | 0.00027196 | 0.00027196 | 0.0 | 0.00 Modify | 0.77424 | 0.77424 | 0.77424 | 0.0 | 0.33 Other | | 0.09912 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195940 ave 195940 max 195940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195940 Ave neighs/atom = 48.985 Neighbor list builds = 9 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7070.1124 -7070.1124 -7219.6927 -7219.6927 289.37329 289.37329 177950.34 177950.34 -93.080963 -93.080963 3000 -7077.1035 -7077.1035 -7221.4676 -7221.4676 279.28212 279.28212 177741.42 177741.42 55.217534 55.217534 Loop time of 240.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.772 hours/ns, 4.160 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 | 239.05 | 239.05 | 239.05 | 0.0 | 99.45 Neigh | 0.29706 | 0.29706 | 0.29706 | 0.0 | 0.12 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.05 Output | 0.00027467 | 0.00027467 | 0.00027467 | 0.0 | 0.00 Modify | 0.80915 | 0.80915 | 0.80915 | 0.0 | 0.34 Other | | 0.09936 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196530 ave 196530 max 196530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196530 Ave neighs/atom = 49.1325 Neighbor list builds = 8 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7077.1035 -7077.1035 -7221.4676 -7221.4676 279.28212 279.28212 177741.42 177741.42 55.217534 55.217534 4000 -7064.5151 -7064.5151 -7219.1079 -7219.1079 299.07041 299.07041 177843.31 177843.31 44.440235 44.440235 Loop time of 240.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.808 hours/ns, 4.158 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 | 239.2 | 239.2 | 239.2 | 0.0 | 99.45 Neigh | 0.29636 | 0.29636 | 0.29636 | 0.0 | 0.12 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.05 Output | 0.00023326 | 0.00023326 | 0.00023326 | 0.0 | 0.00 Modify | 0.79655 | 0.79655 | 0.79655 | 0.0 | 0.33 Other | | 0.09862 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 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: 196232 ave 196232 max 196232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196232 Ave neighs/atom = 49.058 Neighbor list builds = 8 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7064.5151 -7064.5151 -7219.1079 -7219.1079 299.07041 299.07041 177843.31 177843.31 44.440235 44.440235 5000 -7072.5119 -7072.5119 -7228.3369 -7228.3369 301.45401 301.45401 177576.92 177576.92 138.29285 138.29285 Loop time of 240.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.785 hours/ns, 4.159 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 | 239.1 | 239.1 | 239.1 | 0.0 | 99.45 Neigh | 0.29569 | 0.29569 | 0.29569 | 0.0 | 0.12 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.05 Output | 0.00018921 | 0.00018921 | 0.00018921 | 0.0 | 0.00 Modify | 0.80881 | 0.80881 | 0.80881 | 0.0 | 0.34 Other | | 0.1001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 196014 ave 196014 max 196014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196014 Ave neighs/atom = 49.0035 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 288.910633610061, Press = 69.9272257276751 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7072.5119 -7072.5119 -7228.3369 -7228.3369 301.45401 301.45401 177576.92 177576.92 138.29285 138.29285 6000 -7068.4715 -7068.4715 -7217.1692 -7217.1692 287.66581 287.66581 177913.96 177913.96 -43.392222 -43.392222 Loop time of 240.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.767 hours/ns, 4.160 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 | 238.97 | 238.97 | 238.97 | 0.0 | 99.42 Neigh | 0.33315 | 0.33315 | 0.33315 | 0.0 | 0.14 Comm | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.05 Output | 0.00019081 | 0.00019081 | 0.00019081 | 0.0 | 0.00 Modify | 0.84094 | 0.84094 | 0.84094 | 0.0 | 0.35 Other | | 0.09995 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 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: 195604 ave 195604 max 195604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195604 Ave neighs/atom = 48.901 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 292.720461301724, Press = -5.1860555686958 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7068.4715 -7068.4715 -7217.1692 -7217.1692 287.66581 287.66581 177913.96 177913.96 -43.392222 -43.392222 7000 -7071.9412 -7071.9412 -7222.8485 -7222.8485 291.94031 291.94031 178172.04 178172.04 -390.61505 -390.61505 Loop time of 231.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.400 hours/ns, 4.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.54 | 230.54 | 230.54 | 0.0 | 99.44 Neigh | 0.29007 | 0.29007 | 0.29007 | 0.0 | 0.13 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.05 Output | 0.0002858 | 0.0002858 | 0.0002858 | 0.0 | 0.00 Modify | 0.79634 | 0.79634 | 0.79634 | 0.0 | 0.34 Other | | 0.0966 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 196482 ave 196482 max 196482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196482 Ave neighs/atom = 49.1205 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 292.94121287135, Press = 1.7831779180796 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7071.9412 -7071.9412 -7222.8485 -7222.8485 291.94031 291.94031 178172.04 178172.04 -390.61505 -390.61505 8000 -7068.3471 -7068.3471 -7223.8864 -7223.8864 300.90145 300.90145 177888.98 177888.98 -71.335328 -71.335328 Loop time of 239.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.502 hours/ns, 4.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.03 | 238.03 | 238.03 | 0.0 | 99.43 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 0.14 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.05 Output | 0.00019135 | 0.00019135 | 0.00019135 | 0.0 | 0.00 Modify | 0.82579 | 0.82579 | 0.82579 | 0.0 | 0.34 Other | | 0.0975 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 196634 ave 196634 max 196634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196634 Ave neighs/atom = 49.1585 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.19859396562, Press = 7.12003089545143 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7068.3471 -7068.3471 -7223.8864 -7223.8864 300.90145 300.90145 177888.98 177888.98 -71.335328 -71.335328 9000 -7070.3315 -7070.3315 -7224.0996 -7224.0996 297.4748 297.4748 177659.08 177659.08 119.05111 119.05111 Loop time of 238.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.366 hours/ns, 4.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.53 | 237.53 | 237.53 | 0.0 | 99.42 Neigh | 0.33393 | 0.33393 | 0.33393 | 0.0 | 0.14 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.05 Output | 0.00019016 | 0.00019016 | 0.00019016 | 0.0 | 0.00 Modify | 0.83479 | 0.83479 | 0.83479 | 0.0 | 0.35 Other | | 0.09906 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 196290 ave 196290 max 196290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196290 Ave neighs/atom = 49.0725 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.357289078094, Press = 2.65933282479526 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7070.3315 -7070.3315 -7224.0996 -7224.0996 297.4748 297.4748 177659.08 177659.08 119.05111 119.05111 10000 -7070.1072 -7070.1072 -7222.7105 -7222.7105 295.22158 295.22158 177763.32 177763.32 43.184196 43.184196 Loop time of 238.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.267 hours/ns, 4.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.17 | 237.17 | 237.17 | 0.0 | 99.42 Neigh | 0.32889 | 0.32889 | 0.32889 | 0.0 | 0.14 Comm | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.05 Output | 0.00018951 | 0.00018951 | 0.00018951 | 0.0 | 0.00 Modify | 0.83605 | 0.83605 | 0.83605 | 0.0 | 0.35 Other | | 0.1 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 196404 ave 196404 max 196404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196404 Ave neighs/atom = 49.101 Neighbor list builds = 9 Dangerous builds = 0 17780: Temp = 273.464536638232, Press = 0.698427122198616 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7089.4647 -7089.4647 -7230.0903 -7230.0903 272.04975 272.04975 177481.46 177481.46 101.14806 101.14806 11000 -7085.2529 -7085.2529 -7228.3216 -7228.3216 276.77607 276.77607 177703.23 177703.23 -72.474048 -72.474048 Loop time of 205.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.007 hours/ns, 4.873 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 | 204.02 | 204.02 | 204.02 | 0.0 | 99.41 Neigh | 0.27672 | 0.27672 | 0.27672 | 0.0 | 0.13 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.05 Output | 0.00023471 | 0.00023471 | 0.00023471 | 0.0 | 0.00 Modify | 0.71758 | 0.71758 | 0.71758 | 0.0 | 0.35 Other | | 0.09334 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 196456 ave 196456 max 196456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196456 Ave neighs/atom = 49.114 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.516173778965, Press = 1.01563863713496 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7085.2529 -7085.2529 -7228.3216 -7228.3216 276.77607 276.77607 177703.23 177703.23 -72.474048 -72.474048 12000 -7084.8798 -7084.8798 -7227.019 -7227.019 274.97793 274.97793 177661.14 177661.14 -11.331274 -11.331274 Loop time of 228.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.451 hours/ns, 4.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.07 | 227.07 | 227.07 | 0.0 | 99.41 Neigh | 0.29362 | 0.29362 | 0.29362 | 0.0 | 0.13 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.05 Output | 0.00019012 | 0.00019012 | 0.00019012 | 0.0 | 0.00 Modify | 0.83556 | 0.83556 | 0.83556 | 0.0 | 0.37 Other | | 0.1011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 196498 ave 196498 max 196498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196498 Ave neighs/atom = 49.1245 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.580695820085, Press = 1.17608035450574 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7084.8798 -7084.8798 -7227.019 -7227.019 274.97793 274.97793 177661.14 177661.14 -11.331274 -11.331274 13000 -7091.1515 -7091.1515 -7233.4242 -7233.4242 275.23605 275.23605 177560.31 177560.31 -42.212822 -42.212822 Loop time of 227.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.225 hours/ns, 4.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.26 | 226.26 | 226.26 | 0.0 | 99.41 Neigh | 0.29444 | 0.29444 | 0.29444 | 0.0 | 0.13 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.05 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.83265 | 0.83265 | 0.83265 | 0.0 | 0.37 Other | | 0.1009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 196928 ave 196928 max 196928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196928 Ave neighs/atom = 49.232 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.696586534605, Press = 1.48352971700084 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7091.1515 -7091.1515 -7233.4242 -7233.4242 275.23605 275.23605 177560.31 177560.31 -42.212822 -42.212822 14000 -7092.3271 -7092.3271 -7231.8605 -7231.8605 269.93687 269.93687 177525.74 177525.74 1.4493886 1.4493886 Loop time of 218.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.627 hours/ns, 4.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217 | 217 | 217 | 0.0 | 99.43 Neigh | 0.25225 | 0.25225 | 0.25225 | 0.0 | 0.12 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.05 Output | 0.00050079 | 0.00050079 | 0.00050079 | 0.0 | 0.00 Modify | 0.78489 | 0.78489 | 0.78489 | 0.0 | 0.36 Other | | 0.09822 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196530 ave 196530 max 196530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196530 Ave neighs/atom = 49.1325 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.605931498427, Press = 1.13879663410662 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7092.3271 -7092.3271 -7231.8605 -7231.8605 269.93687 269.93687 177525.74 177525.74 1.4493886 1.4493886 15000 -7090.3456 -7090.3456 -7232.196 -7232.196 274.41929 274.41929 177506.69 177506.69 31.933469 31.933469 Loop time of 228.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.335 hours/ns, 4.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.69 | 226.69 | 226.69 | 0.0 | 99.42 Neigh | 0.25798 | 0.25798 | 0.25798 | 0.0 | 0.11 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.05 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.83569 | 0.83569 | 0.83569 | 0.0 | 0.37 Other | | 0.1013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 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: 196706 ave 196706 max 196706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196706 Ave neighs/atom = 49.1765 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.481121170348, Press = 1.54023827375172 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7090.3456 -7090.3456 -7232.196 -7232.196 274.41929 274.41929 177506.69 177506.69 31.933469 31.933469 16000 -7093.0506 -7093.0506 -7233.9026 -7233.9026 272.48772 272.48772 177373.98 177373.98 136.12864 136.12864 Loop time of 228.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.401 hours/ns, 4.381 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 | 226.85 | 226.85 | 226.85 | 0.0 | 99.39 Neigh | 0.32903 | 0.32903 | 0.32903 | 0.0 | 0.14 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.05 Output | 0.00019585 | 0.00019585 | 0.00019585 | 0.0 | 0.00 Modify | 0.83753 | 0.83753 | 0.83753 | 0.0 | 0.37 Other | | 0.09999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 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: 196938 ave 196938 max 196938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196938 Ave neighs/atom = 49.2345 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.501104936974, Press = 1.51044139288077 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7093.0506 -7093.0506 -7233.9026 -7233.9026 272.48772 272.48772 177373.98 177373.98 136.12864 136.12864 17000 -7088.1696 -7088.1696 -7229.2821 -7229.2821 272.99174 272.99174 177256.18 177256.18 347.38876 347.38876 Loop time of 228.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.455 hours/ns, 4.378 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 | 227.07 | 227.07 | 227.07 | 0.0 | 99.40 Neigh | 0.29772 | 0.29772 | 0.29772 | 0.0 | 0.13 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 0.05 Output | 0.00019454 | 0.00019454 | 0.00019454 | 0.0 | 0.00 Modify | 0.84098 | 0.84098 | 0.84098 | 0.0 | 0.37 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 196384 ave 196384 max 196384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196384 Ave neighs/atom = 49.096 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.466093021787, Press = 1.1086478072219 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7088.1696 -7088.1696 -7229.2821 -7229.2821 272.99174 272.99174 177256.18 177256.18 347.38876 347.38876 18000 -7090.4218 -7090.4218 -7230.7605 -7230.7605 271.49457 271.49457 177287.93 177287.93 296.7901 296.7901 Loop time of 229.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.670 hours/ns, 4.363 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.81 | 227.81 | 227.81 | 0.0 | 99.39 Neigh | 0.33264 | 0.33264 | 0.33264 | 0.0 | 0.15 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.06 Output | 0.00026745 | 0.00026745 | 0.00026745 | 0.0 | 0.00 Modify | 0.83957 | 0.83957 | 0.83957 | 0.0 | 0.37 Other | | 0.1009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 197074 ave 197074 max 197074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197074 Ave neighs/atom = 49.2685 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.493818957877, Press = 0.470042193436077 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7090.4218 -7090.4218 -7230.7605 -7230.7605 271.49457 271.49457 177287.93 177287.93 296.7901 296.7901 19000 -7090.9693 -7090.9693 -7230.9808 -7230.9808 270.86179 270.86179 177437.31 177437.31 122.13817 122.13817 Loop time of 201.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.001 hours/ns, 4.960 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 | 200.42 | 200.42 | 200.42 | 0.0 | 99.42 Neigh | 0.27403 | 0.27403 | 0.27403 | 0.0 | 0.14 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.06 Output | 0.00026879 | 0.00026879 | 0.00026879 | 0.0 | 0.00 Modify | 0.69938 | 0.69938 | 0.69938 | 0.0 | 0.35 Other | | 0.09324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 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: 196472 ave 196472 max 196472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196472 Ave neighs/atom = 49.118 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.43125755642, Press = 0.193554760797792 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7090.9693 -7090.9693 -7230.9808 -7230.9808 270.86179 270.86179 177437.31 177437.31 122.13817 122.13817 20000 -7085.6923 -7085.6923 -7230.2385 -7230.2385 279.63437 279.63437 177590.25 177590.25 33.966059 33.966059 Loop time of 228.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.404 hours/ns, 4.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.9 | 226.9 | 226.9 | 0.0 | 99.41 Neigh | 0.29331 | 0.29331 | 0.29331 | 0.0 | 0.13 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.05 Output | 0.00026865 | 0.00026865 | 0.00026865 | 0.0 | 0.00 Modify | 0.8369 | 0.8369 | 0.8369 | 0.0 | 0.37 Other | | 0.1002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 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: 196626 ave 196626 max 196626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196626 Ave neighs/atom = 49.1565 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.505923024337, Press = 0.361408855886682 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7085.6923 -7085.6923 -7230.2385 -7230.2385 279.63437 279.63437 177590.25 177590.25 33.966059 33.966059 21000 -7086.6067 -7086.6067 -7226.2721 -7226.2721 270.1921 270.1921 177611.83 177611.83 53.994783 53.994783 Loop time of 215.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.937 hours/ns, 4.635 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 | 214.5 | 214.5 | 214.5 | 0.0 | 99.41 Neigh | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.13 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.05 Output | 0.00018818 | 0.00018818 | 0.00018818 | 0.0 | 0.00 Modify | 0.77431 | 0.77431 | 0.77431 | 0.0 | 0.36 Other | | 0.09722 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 196556 ave 196556 max 196556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196556 Ave neighs/atom = 49.139 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.471295002212, Press = 0.456693938039448 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7086.6067 -7086.6067 -7226.2721 -7226.2721 270.1921 270.1921 177611.83 177611.83 53.994783 53.994783 22000 -7091.7394 -7091.7394 -7232.4832 -7232.4832 272.2785 272.2785 177462.95 177462.95 61.007914 61.007914 Loop time of 204.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.937 hours/ns, 4.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.77 | 203.77 | 203.77 | 0.0 | 99.41 Neigh | 0.28176 | 0.28176 | 0.28176 | 0.0 | 0.14 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.05 Output | 0.0002881 | 0.0002881 | 0.0002881 | 0.0 | 0.00 Modify | 0.71506 | 0.71506 | 0.71506 | 0.0 | 0.35 Other | | 0.09518 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196916 ave 196916 max 196916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196916 Ave neighs/atom = 49.229 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.546333160441, Press = 0.410351379749499 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7091.7394 -7091.7394 -7232.4832 -7232.4832 272.2785 272.2785 177462.95 177462.95 61.007914 61.007914 23000 -7091.4792 -7091.4792 -7233.2915 -7233.2915 274.3455 274.3455 177348.87 177348.87 168.04959 168.04959 Loop time of 228.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.490 hours/ns, 4.375 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 | 227.21 | 227.21 | 227.21 | 0.0 | 99.41 Neigh | 0.29375 | 0.29375 | 0.29375 | 0.0 | 0.13 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.05 Output | 0.00024453 | 0.00024453 | 0.00024453 | 0.0 | 0.00 Modify | 0.83737 | 0.83737 | 0.83737 | 0.0 | 0.37 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 196848 ave 196848 max 196848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196848 Ave neighs/atom = 49.212 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.500202976396, Press = 0.13038010384086 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7091.4792 -7091.4792 -7233.2915 -7233.2915 274.3455 274.3455 177348.87 177348.87 168.04959 168.04959 24000 -7088.5717 -7088.5717 -7232.2725 -7232.2725 277.99883 277.99883 177467.44 177467.44 85.446876 85.446876 Loop time of 225.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.550 hours/ns, 4.441 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 | 223.84 | 223.84 | 223.84 | 0.0 | 99.41 Neigh | 0.29045 | 0.29045 | 0.29045 | 0.0 | 0.13 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.05 Output | 0.00023924 | 0.00023924 | 0.00023924 | 0.0 | 0.00 Modify | 0.82201 | 0.82201 | 0.82201 | 0.0 | 0.37 Other | | 0.101 | | | 0.04 Nlocal: 4000 ave 4000 m 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 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: 195362 ave 195362 max 195362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195362 Ave neighs/atom = 48.8405 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.533461546527, Press = -0.0417157653038156 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7046.8631 -7046.8631 -7212.033 -7212.033 319.53248 319.53248 177923.03 177923.03 186.99416 186.99416 25000 -7055.7586 -7055.7586 -7215.0364 -7215.0364 308.13371 308.13371 178129.98 178129.98 -106.72872 -106.72872 Loop time of 229.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.642 hours/ns, 4.365 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 | 227.71 | 227.71 | 227.71 | 0.0 | 99.39 Neigh | 0.3323 | 0.3323 | 0.3323 | 0.0 | 0.15 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.05 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.83828 | 0.83828 | 0.83828 | 0.0 | 0.37 Other | | 0.1013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195786 ave 195786 max 195786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195786 Ave neighs/atom = 48.9465 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.518097926536, Press = 0.00498672694691696 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7055.7586 -7055.7586 -7215.0364 -7215.0364 308.13371 308.13371 178129.98 178129.98 -106.72872 -106.72872 26000 -7050.2317 -7050.2317 -7211.4407 -7211.4407 311.86973 311.86973 178176.13 178176.13 -68.531513 -68.531513 Loop time of 229.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.722 hours/ns, 4.359 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 | 228 | 228 | 228 | 0.0 | 99.39 Neigh | 0.33278 | 0.33278 | 0.33278 | 0.0 | 0.15 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.06 Output | 0.00023419 | 0.00023419 | 0.00023419 | 0.0 | 0.00 Modify | 0.84103 | 0.84103 | 0.84103 | 0.0 | 0.37 Other | | 0.1016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195500 ave 195500 max 195500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195500 Ave neighs/atom = 48.875 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.458932841628, Press = 0.338856507983155 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7050.2317 -7050.2317 -7211.4407 -7211.4407 311.86973 311.86973 178176.13 178176.13 -68.531513 -68.531513 27000 -7053.9324 -7053.9324 -7216.5448 -7216.5448 314.58466 314.58466 177933.36 177933.36 63.43215 63.43215 Loop time of 229.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.712 hours/ns, 4.360 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 | 227.96 | 227.96 | 227.96 | 0.0 | 99.39 Neigh | 0.33257 | 0.33257 | 0.33257 | 0.0 | 0.14 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.05 Output | 0.00025074 | 0.00025074 | 0.00025074 | 0.0 | 0.00 Modify | 0.83888 | 0.83888 | 0.83888 | 0.0 | 0.37 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195932 ave 195932 max 195932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195932 Ave neighs/atom = 48.983 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.423893301008, Press = 0.0842469310606938 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7053.9324 -7053.9324 -7216.5448 -7216.5448 314.58466 314.58466 177933.36 177933.36 63.43215 63.43215 28000 -7055.1523 -7055.1523 -7217.3744 -7217.3744 313.82973 313.82973 178095.05 178095.05 -120.11519 -120.11519 Loop time of 229.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.701 hours/ns, 4.361 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 | 227.93 | 227.93 | 227.93 | 0.0 | 99.39 Neigh | 0.33144 | 0.33144 | 0.33144 | 0.0 | 0.14 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.05 Output | 0.00019131 | 0.00019131 | 0.00019131 | 0.0 | 0.00 Modify | 0.84225 | 0.84225 | 0.84225 | 0.0 | 0.37 Other | | 0.1003 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195612 ave 195612 max 195612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195612 Ave neighs/atom = 48.903 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.473078582248, Press = -0.0600937689753401 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7055.1523 -7055.1523 -7217.3744 -7217.3744 313.82973 313.82973 178095.05 178095.05 -120.11519 -120.11519 29000 -7049.5641 -7049.5641 -7210.521 -7210.521 311.38201 311.38201 178040.72 178040.72 73.757086 73.757086 Loop time of 213.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.321 hours/ns, 4.683 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 | 212.26 | 212.26 | 212.26 | 0.0 | 99.39 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 0.15 Comm | 0.11531 | 0.11531 | 0.11531 | 0.0 | 0.05 Output | 0.00019183 | 0.00019183 | 0.00019183 | 0.0 | 0.00 Modify | 0.76068 | 0.76068 | 0.76068 | 0.0 | 0.36 Other | | 0.09591 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195922 ave 195922 max 195922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195922 Ave neighs/atom = 48.9805 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.410751643472, Press = 0.551465365627071 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7049.5641 -7049.5641 -7210.521 -7210.521 311.38201 311.38201 178040.72 178040.72 73.757086 73.757086 30000 -7053.4817 -7053.4817 -7213.9133 -7213.9133 310.36573 310.36573 177915.83 177915.83 119.50575 119.50575 Loop time of 227.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.143 hours/ns, 4.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.93 | 225.93 | 225.93 | 0.0 | 99.39 Neigh | 0.33013 | 0.33013 | 0.33013 | 0.0 | 0.15 Comm | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.05 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.83575 | 0.83575 | 0.83575 | 0.0 | 0.37 Other | | 0.1006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195816 ave 195816 max 195816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195816 Ave neighs/atom = 48.954 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.43332578674, Press = -0.274477038089176 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7053.4817 -7053.4817 -7213.9133 -7213.9133 310.36573 310.36573 177915.83 177915.83 119.50575 119.50575 31000 -7051.4529 -7051.4529 -7214.1553 -7214.1553 314.75892 314.75892 178332.08 178332.08 -296.82092 -296.82092 Loop time of 227.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.115 hours/ns, 4.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.83 | 225.83 | 225.83 | 0.0 | 99.39 Neigh | 0.33041 | 0.33041 | 0.33041 | 0.0 | 0.15 Comm | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.05 Output | 0.00019285 | 0.00019285 | 0.00019285 | 0.0 | 0.00 Modify | 0.83196 | 0.83196 | 0.83196 | 0.0 | 0.37 Other | | 0.101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195836 ave 195836 max 195836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195836 Ave neighs/atom = 48.959 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.406302409339, Press = 0.340877681716326 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7051.4529 -7051.4529 -7214.1553 -7214.1553 314.75892 314.75892 178332.08 178332.08 -296.82092 -296.82092 32000 -7044.6108 -7044.6108 -7208.2248 -7208.2248 316.52233 316.52233 177953.71 177953.71 220.1113 220.1113 Loop time of 227.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.161 hours/ns, 4.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.98 | 225.98 | 225.98 | 0.0 | 99.38 Neigh | 0.32918 | 0.32918 | 0.32918 | 0.0 | 0.14 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.05 Output | 0.0002404 | 0.0002404 | 0.0002404 | 0.0 | 0.00 Modify | 0.84569 | 0.84569 | 0.84569 | 0.0 | 0.37 Other | | 0.101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195752 ave 195752 max 195752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195752 Ave neighs/atom = 48.938 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.502048540353, Press = 0.373961553382937 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7044.6108 -7044.6108 -7208.2248 -7208.2248 316.52233 316.52233 177953.71 177953.71 220.1113 220.1113 33000 -7050.5707 -7050.5707 -7212.1587 -7212.1587 312.60284 312.60284 178048.31 178048.31 21.551034 21.551034 Loop time of 227.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.151 hours/ns, 4.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.96 | 225.96 | 225.96 | 0.0 | 99.39 Neigh | 0.32947 | 0.32947 | 0.32947 | 0.0 | 0.14 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.05 Output | 0.00019196 | 0.00019196 | 0.00019196 | 0.0 | 0.00 Modify | 0.8321 | 0.8321 | 0.8321 | 0.0 | 0.37 Other | | 0.1009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195540 ave 195540 max 195540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195540 Ave neighs/atom = 48.885 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.554809638137, Press = -0.393348838484209 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7050.5707 -7050.5707 -7212.1587 -7212.1587 312.60284 312.60284 178048.31 178048.31 21.551034 21.551034 34000 -7054.9703 -7054.9703 -7215.1842 -7215.1842 309.94475 309.94475 178316.72 178316.72 -268.89684 -268.89684 Loop time of 214.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.532 hours/ns, 4.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.98 | 212.98 | 212.98 | 0.0 | 99.38 Neigh | 0.35663 | 0.35663 | 0.35663 | 0.0 | 0.17 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.05 Output | 0.00023276 | 0.00023276 | 0.00023276 | 0.0 | 0.00 Modify | 0.76529 | 0.76529 | 0.76529 | 0.0 | 0.36 Other | | 0.09696 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195674 ave 195674 max 195674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195674 Ave neighs/atom = 48.9185 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.560503109643, Press = 0.223347309205633 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7054.9703 -7054.9703 -7215.1842 -7215.1842 309.94475 309.94475 178316.72 178316.72 -268.89684 -268.89684 35000 -7047.8793 -7047.8793 -7210.848 -7210.848 315.27399 315.27399 178079.45 178079.45 66.330147 66.330147 Loop time of 220.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.180 hours/ns, 4.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.91 | 218.91 | 218.91 | 0.0 | 99.39 Neigh | 0.32562 | 0.32562 | 0.32562 | 0.0 | 0.15 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.05 Output | 0.00019021 | 0.00019021 | 0.00019021 | 0.0 | 0.00 Modify | 0.79922 | 0.79922 | 0.79922 | 0.0 | 0.36 Other | | 0.09737 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 195642 ave 195642 max 195642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195642 Ave neighs/atom = 48.9105 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.542065037949, Press = 0.306046709390465 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7047.8793 -7047.8793 -7210.848 -7210.848 315.27399 315.27399 178079.45 178079.45 66.330147 66.330147 36000 -7053.231 -7053.231 -7214.6498 -7214.6498 312.27572 312.27572 177974.27 177974.27 94.000227 94.000227 Loop time of 195.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.361 hours/ns, 5.110 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.53 | 194.53 | 194.53 | 0.0 | 99.40 Neigh | 0.30775 | 0.30775 | 0.30775 | 0.0 | 0.16 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.05 Output | 0.00023445 | 0.00023445 | 0.00023445 | 0.0 | 0.00 Modify | 0.66675 | 0.66675 | 0.66675 | 0.0 | 0.34 Other | | 0.08977 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195722 ave 195722 max 195722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195722 Ave neighs/atom = 48.9305 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.545545571629, Press = 0.0593967803704916 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7053.231 -7053.231 -7214.6498 -7214.6498 312.27572 312.27572 177974.27 177974.27 94.000227 94.000227 37000 -7051.6412 -7051.6412 -7211.8973 -7211.8973 310.02617 310.02617 178130.4 178130.4 -44.105245 -44.105245 Loop time of 204.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.925 hours/ns, 4.880 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 | 203.73 | 203.73 | 203.73 | 0.0 | 99.41 Neigh | 0.28173 | 0.28173 | 0.28173 | 0.0 | 0.14 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.05 Output | 0.00029453 | 0.00029453 | 0.00029453 | 0.0 | 0.00 Modify | 0.71409 | 0.71409 | 0.71409 | 0.0 | 0.35 Other | | 0.09278 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195618 ave 195618 max 195618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195618 Ave neighs/atom = 48.9045 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.546039811559, Press = 0.00777257601210051 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7051.6412 -7051.6412 -7211.8973 -7211.8973 310.02617 310.02617 178130.4 178130.4 -44.105245 -44.105245 38000 -7050.9477 -7050.9477 -7211.0347 -7211.0347 309.69909 309.69909 178173.46 178173.46 -36.312675 -36.312675 Loop time of 228.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.525 hours/ns, 4.373 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 | 227.31 | 227.31 | 227.31 | 0.0 | 99.40 Neigh | 0.29591 | 0.29591 | 0.29591 | 0.0 | 0.13 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.05 Output | 0.00036859 | 0.00036859 | 0.00036859 | 0.0 | 0.00 Modify | 0.8543 | 0.8543 | 0.8543 | 0.0 | 0.37 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195862 ave 195862 max 195862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195862 Ave neighs/atom = 48.9655 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.556520872674, Press = 0.368083451573429 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7050.9477 -7050.9477 -7211.0347 -7211.0347 309.69909 309.69909 178173.46 178173.46 -36.312675 -36.312675 39000 -7045.8895 -7045.8895 -7212.0645 -7212.0645 321.47679 321.47679 177859.54 177859.54 272.84447 272.84447 Loop time of 222.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.736 hours/ns, 4.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.85 | 220.85 | 220.85 | 0.0 | 99.37 Neigh | 0.36189 | 0.36189 | 0.36189 | 0.0 | 0.16 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.05 Output | 0.0002447 | 0.0002447 | 0.0002447 | 0.0 | 0.00 Modify | 0.81411 | 0.81411 | 0.81411 | 0.0 | 0.37 Other | | 0.09866 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195966 ave 195966 max 195966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195966 Ave neighs/atom = 48.9915 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.593064249123, Press = 0.0695828844061183 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7045.8895 -7045.8895 -7212.0645 -7212.0645 321.47679 321.47679 177859.54 177859.54 272.84447 272.84447 40000 -7050.8464 -7050.8464 -7214.4057 -7214.4057 316.41651 316.41651 178307.13 178307.13 -227.02978 -227.02978 Loop time of 220.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.359 hours/ns, 4.527 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 | 219.54 | 219.54 | 219.54 | 0.0 | 99.39 Neigh | 0.33047 | 0.33047 | 0.33047 | 0.0 | 0.15 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 0.05 Output | 0.00018915 | 0.00018915 | 0.00018915 | 0.0 | 0.00 Modify | 0.80381 | 0.80381 | 0.80381 | 0.0 | 0.36 Other | | 0.09772 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 195138 ave 195138 max 195138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195138 Ave neighs/atom = 48.7845 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.64402811422, Press = -0.270599945931839 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7050.8464 -7050.8464 -7214.4057 -7214.4057 316.41651 316.41651 178307.13 178307.13 -227.02978 -227.02978 41000 -7050.4508 -7050.4508 -7213.6516 -7213.6516 315.72285 315.72285 178167.38 178167.38 -79.192773 -79.192773 Loop time of 194.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.965 hours/ns, 5.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.11 | 193.11 | 193.11 | 0.0 | 99.40 Neigh | 0.30529 | 0.30529 | 0.30529 | 0.0 | 0.16 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.05 Output | 0.00019057 | 0.00019057 | 0.00019057 | 0.0 | 0.00 Modify | 0.66413 | 0.66413 | 0.66413 | 0.0 | 0.34 Other | | 0.09155 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 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: 195820 ave 195820 max 195820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195820 Ave neighs/atom = 48.955 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.68787019321, Press = 0.340814962800042 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7050.4508 -7050.4508 -7213.6516 -7213.6516 315.72285 315.72285 178167.38 178167.38 -79.192773 -79.192773 42000 -7046.1982 -7046.1982 -7209.3375 -7209.3375 315.60409 315.60409 177947.25 177947.25 204.2441 204.2441 Loop time of 194.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.932 hours/ns, 5.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.99 | 192.99 | 192.99 | 0.0 | 99.40 Neigh | 0.30563 | 0.30563 | 0.30563 | 0.0 | 0.16 Comm | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.06 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.66333 | 0.66333 | 0.66333 | 0.0 | 0.34 Other | | 0.09034 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 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: 195512 ave 195512 max 195512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195512 Ave neighs/atom = 48.878 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.725571970604, Press = 0.0155754473683827 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7046.1982 -7046.1982 -7209.3375 -7209.3375 315.60409 315.60409 177947.25 177947.25 204.2441 204.2441 43000 -7052.4376 -7052.4376 -7212.4214 -7212.4214 309.49944 309.49944 178164.69 178164.69 -91.496537 -91.496537 Loop time of 194.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.033 hours/ns, 5.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.35 | 193.35 | 193.35 | 0.0 | 99.40 Neigh | 0.30578 | 0.30578 | 0.30578 | 0.0 | 0.16 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.06 Output | 0.00018953 | 0.00018953 | 0.00018953 | 0.0 | 0.00 Modify | 0.6659 | 0.6659 | 0.6659 | 0.0 | 0.34 Other | | 0.09057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 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: 195630 ave 195630 max 195630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195630 Ave neighs/atom = 48.9075 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.751792091935, Press = -0.116715597063735 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7052.4376 -7052.4376 -7212.4214 -7212.4214 309.49944 309.49944 178164.69 178164.69 -91.496537 -91.496537 44000 -7050.1532 -7050.1532 -7213.3451 -7213.3451 315.70574 315.70574 178261.56 178261.56 -179.67852 -179.67852 Loop time of 200.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.746 hours/ns, 4.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.48 | 199.48 | 199.48 | 0.0 | 99.40 Neigh | 0.31271 | 0.31271 | 0.31271 | 0.0 | 0.16 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.05 Output | 0.00018895 | 0.00018895 | 0.00018895 | 0.0 | 0.00 Modify | 0.69404 | 0.69404 | 0.69404 | 0.0 | 0.35 Other | | 0.0927 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 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: 195908 ave 195908 max 195908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195908 Ave neighs/atom = 48.977 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.776836772889, Press = 0.202705838619587 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7050.1532 -7050.1532 -7213.3451 -7213.3451 315.70574 315.70574 178261.56 178261.56 -179.67852 -179.67852 45000 -7047.1335 -7047.1335 -7213.2698 -7213.2698 321.40193 321.40193 177706.73 177706.73 392.70943 392.70943 Loop time of 228.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.437 hours/ns, 4.379 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 | 226.95 | 226.95 | 226.95 | 0.0 | 99.38 Neigh | 0.36855 | 0.36855 | 0.36855 | 0.0 | 0.16 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.05 Output | 0.0001931 | 0.0001931 | 0.0001931 | 0.0 | 0.00 Modify | 0.82859 | 0.82859 | 0.82859 | 0.0 | 0.36 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 196146 ave 196146 max 196146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196146 Ave neighs/atom = 49.0365 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.768588915329, Press = 0.19076093708997 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7047.1335 -7047.1335 -7213.2698 -7213.2698 321.40193 321.40193 177706.73 177706.73 392.70943 392.70943 46000 -7050.8866 -7050.8866 -7212.4557 -7212.4557 312.56643 312.56643 178353.05 178353.05 -251.38069 -251.38069 Loop time of 223.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.072 hours/ns, 4.475 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 | 222.07 | 222.07 | 222.07 | 0.0 | 99.38 Neigh | 0.36318 | 0.36318 | 0.36318 | 0.0 | 0.16 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.05 Output | 0.00023698 | 0.00023698 | 0.00023698 | 0.0 | 0.00 Modify | 0.80338 | 0.80338 | 0.80338 | 0.0 | 0.36 Other | | 0.09803 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195004 ave 195004 max 195004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195004 Ave neighs/atom = 48.751 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.769894501176, Press = -0.341206084695796 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7050.8866 -7050.8866 -7212.4557 -7212.4557 312.56643 312.56643 178353.05 178353.05 -251.38069 -251.38069 47000 -7051.3356 -7051.3356 -7213.4731 -7213.4731 313.666 313.666 178130.18 178130.18 -59.714998 -59.714998 Loop time of 228.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.562 hours/ns, 4.370 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 | 227.43 | 227.43 | 227.43 | 0.0 | 99.39 Neigh | 0.33344 | 0.33344 | 0.33344 | 0.0 | 0.15 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.05 Output | 0.00024198 | 0.00024198 | 0.00024198 | 0.0 | 0.00 Modify | 0.84027 | 0.84027 | 0.84027 | 0.0 | 0.37 Other | | 0.1009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196070 ave 196070 max 196070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196070 Ave neighs/atom = 49.0175 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.757618360427, Press = 0.292655658026974 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7051.3356 -7051.3356 -7213.4731 -7213.4731 313.666 313.666 178130.18 178130.18 -59.714998 -59.714998 48000 -7047.28 -7047.28 -7209.0135 -7209.0135 312.8844 312.8844 178019.99 178019.99 148.8999 148.8999 Loop time of 227.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.269 hours/ns, 4.390 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 | 226.38 | 226.38 | 226.38 | 0.0 | 99.39 Neigh | 0.33125 | 0.33125 | 0.33125 | 0.0 | 0.15 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.06 Output | 0.00019891 | 0.00019891 | 0.00019891 | 0.0 | 0.00 Modify | 0.83479 | 0.83479 | 0.83479 | 0.0 | 0.37 Other | | 0.0999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 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: 195550 ave 195550 max 195550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195550 Ave neighs/atom = 48.8875 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.773441159915, Press = -0.0491186409530476 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7047.28 -7047.28 -7209.0135 -7209.0135 312.8844 312.8844 178019.99 178019.99 148.8999 148.8999 49000 -7052.0955 -7052.0955 -7214.2977 -7214.2977 313.79125 313.79125 178273.42 178273.42 -193.24826 -193.24826 Loop time of 203.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.616 hours/ns, 4.906 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 | 202.59 | 202.59 | 202.59 | 0.0 | 99.39 Neigh | 0.31227 | 0.31227 | 0.31227 | 0.0 | 0.15 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.06 Output | 0.00030415 | 0.00030415 | 0.00030415 | 0.0 | 0.00 Modify | 0.7146 | 0.7146 | 0.7146 | 0.0 | 0.35 Other | | 0.09334 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195358 ave 195358 max 195358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195358 Ave neighs/atom = 48.8395 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.806450408324, Press = -0.0346432409946936 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7052.0955 -7052.0955 -7214.2977 -7214.2977 313.79125 313.79125 178273.42 178273.42 -193.24826 -193.24826 50000 -7051.0693 -7051.0693 -7213.3798 -7213.3798 314.00075 314.00075 177938.18 177938.18 108.8526 108.8526 Loop time of 230.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.099 hours/ns, 4.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.34 | 229.34 | 229.34 | 0.0 | 99.38 Neigh | 0.33225 | 0.33225 | 0.33225 | 0.0 | 0.14 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.06 Output | 0.00023989 | 0.00023989 | 0.00023989 | 0.0 | 0.00 Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 0.37 Other | | 0.1018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 196036 ave 196036 max 196036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196036 Ave neighs/atom = 49.009 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.827251159789, Press = 0.3321065147212 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7051.0693 -7051.0693 -7213.3798 -7213.3798 314.00075 314.00075 177938.18 177938.18 108.8526 108.8526 51000 -7051.9722 -7051.9722 -7209.9889 -7209.9889 305.69402 305.69402 177852.68 177852.68 243.53145 243.53145 Loop time of 222.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.698 hours/ns, 4.502 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 | 220.73 | 220.73 | 220.73 | 0.0 | 99.38 Neigh | 0.36255 | 0.36255 | 0.36255 | 0.0 | 0.16 Comm | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.05 Output | 0.00019265 | 0.00019265 | 0.00019265 | 0.0 | 0.00 Modify | 0.8021 | 0.8021 | 0.8021 | 0.0 | 0.36 Other | | 0.09808 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 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: 195842 ave 195842 max 195842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195842 Ave neighs/atom = 48.9605 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.859356792006, Press = -0.330635661233822 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7051.9722 -7051.9722 -7209.9889 -7209.9889 305.69402 305.69402 177852.68 177852.68 243.53145 243.53145 52000 -7051.8854 -7051.8854 -7210.2394 -7210.2394 306.34647 306.34647 178440.52 178440.52 -318.67251 -318.67251 Loop time of 215.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.993 hours/ns, 4.630 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 | 214.66 | 214.66 | 214.66 | 0.0 | 99.39 Neigh | 0.32514 | 0.32514 | 0.32514 | 0.0 | 0.15 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.05 Output | 0.00059874 | 0.00059874 | 0.00059874 | 0.0 | 0.00 Modify | 0.77224 | 0.77224 | 0.77224 | 0.0 | 0.36 Other | | 0.09682 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196226 ave 196226 max 196226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196226 Ave neighs/atom = 49.0565 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.861516686396, Press = 0.18255093513846 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7051.8854 -7051.8854 -7210.2394 -7210.2394 306.34647 306.34647 178440.52 178440.52 -318.67251 -318.67251 53000 -7050.4306 -7050.4306 -7211.0964 -7211.0964 310.81873 310.81873 177995.22 177995.22 96.500225 96.500225 Loop time of 214.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.687 hours/ns, 4.654 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 | 213.57 | 213.57 | 213.57 | 0.0 | 99.39 Neigh | 0.31836 | 0.31836 | 0.31836 | 0.0 | 0.15 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.05 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.77222 | 0.77222 | 0.77222 | 0.0 | 0.36 Other | | 0.09735 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 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: 195588 ave 195588 max 195588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195588 Ave neighs/atom = 48.897 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.870483969299, Press = 0.117594439217089 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7050.4306 -7050.4306 -7211.0964 -7211.0964 310.81873 310.81873 177995.22 177995.22 96.500225 96.500225 54000 -7053.1681 -7053.1681 -7214.7288 -7214.7288 312.55003 312.55003 178072.6 178072.6 -34.355035 -34.355035 Loop time of 196.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.572 hours/ns, 5.090 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 | 195.28 | 195.28 | 195.28 | 0.0 | 99.40 Neigh | 0.30869 | 0.30869 | 0.30869 | 0.0 | 0.16 Comm | 0.10967 | 0.10967 | 0.10967 | 0.0 | 0.06 Output | 0.00018994 | 0.00018994 | 0.00018994 | 0.0 | 0.00 Modify | 0.6769 | 0.6769 | 0.6769 | 0.0 | 0.34 Other | | 0.08992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195626 ave 195626 max 195626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195626 Ave neighs/atom = 48.9065 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.862240758769, Press = -0.024491632664811 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7053.1681 -7053.1681 -7214.7288 -7214.7288 312.55003 312.55003 178072.6 178072.6 -34.355035 -34.355035 55000 -7042.6953 -7042.6953 -7210.3397 -7210.3397 324.31938 324.31938 178218.83 178218.83 -60.312823 -60.312823 Loop time of 199.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.485 hours/ns, 5.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.54 | 198.54 | 198.54 | 0.0 | 99.39 Neigh | 0.31144 | 0.31144 | 0.31144 | 0.0 | 0.16 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.05 Output | 0.00019114 | 0.00019114 | 0.00019114 | 0.0 | 0.00 Modify | 0.69537 | 0.69537 | 0.69537 | 0.0 | 0.35 Other | | 0.09268 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 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: 195446 ave 195446 max 195446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195446 Ave neighs/atom = 48.8615 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.845059919617, Press = 0.0941115815087145 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7042.6953 -7042.6953 -7210.3397 -7210.3397 324.31938 324.31938 178218.83 178218.83 -60.312823 -60.312823 56000 -7053.3631 -7053.3631 -7212.7996 -7212.7996 308.44061 308.44061 177859.35 177859.35 195.93246 195.93246 Loop time of 195.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.223 hours/ns, 5.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.03 | 194.03 | 194.03 | 0.0 | 99.40 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 0.16 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.06 Output | 0.0002424 | 0.0002424 | 0.0002424 | 0.0 | 0.00 Modify | 0.67059 | 0.67059 | 0.67059 | 0.0 | 0.34 Other | | 0.09144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 195574 ave 195574 max 195574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195574 Ave neighs/atom = 48.8935 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.876419331625, Press = 0.0484526834254548 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7053.3631 -7053.3631 -7212.7996 -7212.7996 308.44061 308.44061 177859.35 177859.35 195.93246 195.93246 57000 -7045.3595 -7045.3595 -7211.3535 -7211.3535 321.12658 321.12658 178513.28 178513.28 -356.86404 -356.86404 Loop time of 209.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.117 hours/ns, 4.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.95 | 207.95 | 207.95 | 0.0 | 99.39 Neigh | 0.31739 | 0.31739 | 0.31739 | 0.0 | 0.15 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.05 Output | 0.0001908 | 0.0001908 | 0.0001908 | 0.0 | 0.00 Modify | 0.74129 | 0.74129 | 0.74129 | 0.0 | 0.35 Other | | 0.09504 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 195240 ave 195240 max 195240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195240 Ave neighs/atom = 48.81 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.922131638143, Press = -0.0812378017545458 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7045.3595 -7045.3595 -7211.3535 -7211.3535 321.12658 321.12658 178513.28 178513.28 -356.86404 -356.86404 58000 -7049.0116 -7049.0116 -7210.8524 -7210.8524 313.09203 313.09203 177957.53 177957.53 125.67654 125.67654 Loop time of 228.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.499 hours/ns, 4.375 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 | 227.2 | 227.2 | 227.2 | 0.0 | 99.39 Neigh | 0.33194 | 0.33194 | 0.33194 | 0.0 | 0.15 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.05 Output | 0.0002417 | 0.0002417 | 0.0002417 | 0.0 | 0.00 Modify | 0.84445 | 0.84445 | 0.84445 | 0.0 | 0.37 Other | | 0.102 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 196062 ave 196062 max 196062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196062 Ave neighs/atom = 49.0155 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.927980141868, Press = 0.319415526611813 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7049.0116 -7049.0116 -7210.8524 -7210.8524 313.09203 313.09203 177957.53 177957.53 125.67654 125.67654 59000 -7049.6626 -7049.6626 -7211.2104 -7211.2104 312.52524 312.52524 177944.09 177944.09 152.38896 152.38896 Loop time of 229.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.687 hours/ns, 4.362 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 | 227.87 | 227.87 | 227.87 | 0.0 | 99.39 Neigh | 0.33177 | 0.33177 | 0.33177 | 0.0 | 0.14 Comm | 0.12268 | 0.12268 | 0.12268 | 0.0 | 0.05 Output | 0.00024004 | 0.00024004 | 0.00024004 | 0.0 | 0.00 Modify | 0.8446 | 0.8446 | 0.8446 | 0.0 | 0.37 Other | | 0.103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 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: 195232 ave 195232 max 195232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195232 Ave neighs/atom = 48.808 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.916551716411, Press = -0.0954992588794569 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7049.6626 -7049.6626 -7211.2104 -7211.2104 312.52524 312.52524 177944.09 177944.09 152.38896 152.38896 60000 -7054.9427 -7054.9427 -7214.6822 -7214.6822 309.02685 309.02685 178097.08 178097.08 -84.56668 -84.56668 Loop time of 229.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.708 hours/ns, 4.360 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 | 227.96 | 227.96 | 227.96 | 0.0 | 99.40 Neigh | 0.33291 | 0.33291 | 0.33291 | 0.0 | 0.15 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.05 Output | 0.00024116 | 0.00024116 | 0.00024116 | 0.0 | 0.00 Modify | 0.82956 | 0.82956 | 0.82956 | 0.0 | 0.36 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 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: 195550 ave 195550 max 195550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195550 Ave neighs/atom = 48.8875 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.925746016473, Press = 0.00252486502492145 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7054.9427 -7054.9427 -7214.6822 -7214.6822 309.02685 309.02685 178097.08 178097.08 -84.56668 -84.56668 61000 -7043.3071 -7043.3071 -7212.2777 -7212.2777 326.88494 326.88494 178212.79 178212.79 -79.614191 -79.614191 Loop time of 229.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.740 hours/ns, 4.358 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 | 228.06 | 228.06 | 228.06 | 0.0 | 99.39 Neigh | 0.33457 | 0.33457 | 0.33457 | 0.0 | 0.15 Comm | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.05 Output | 0.00019321 | 0.00019321 | 0.00019321 | 0.0 | 0.00 Modify | 0.83939 | 0.83939 | 0.83939 | 0.0 | 0.37 Other | | 0.103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 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: 195756 ave 195756 max 195756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195756 Ave neighs/atom = 48.939 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.939018173939, Press = 0.103724772713442 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7043.3071 -7043.3071 -7212.2777 -7212.2777 326.88494 326.88494 178212.79 178212.79 -79.614191 -79.614191 62000 -7051.404 -7051.404 -7214.4608 -7214.4608 315.44427 315.44427 177990.38 177990.38 44.052781 44.052781 Loop time of 229.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.727 hours/ns, 4.359 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 | 228.02 | 228.02 | 228.02 | 0.0 | 99.39 Neigh | 0.33324 | 0.33324 | 0.33324 | 0.0 | 0.15 Comm | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.05 Output | 0.00019308 | 0.00019308 | 0.00019308 | 0.0 | 0.00 Modify | 0.83998 | 0.83998 | 0.83998 | 0.0 | 0.37 Other | | 0.1024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 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: 195566 ave 195566 max 195566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195566 Ave neighs/atom = 48.8915 Neighbor list builds = 9 Dangerous builds = 0 178071.903751063 LAMMPS calculation completed