LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6297173106 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_813575892799_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47175.63 47175.63 3196.821 3196.821 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2822 -1401.2822 Loop time of 403.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.024 hours/ns, 2.480 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 | 402.26 | 402.26 | 402.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.04 Output | 0.00023687 | 0.00023687 | 0.00023687 | 0.0 | 0.00 Modify | 0.76744 | 0.76744 | 0.76744 | 0.0 | 0.19 Other | | 0.1034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2822 -1401.2822 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35121 -480.35121 Loop time of 426.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.535 hours/ns, 2.343 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 | 425.65 | 425.65 | 425.65 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.04 Output | 0.00023403 | 0.00023403 | 0.00023403 | 0.0 | 0.00 Modify | 0.8078 | 0.8078 | 0.8078 | 0.0 | 0.19 Other | | 0.1078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 530540 ave 530540 max 530540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530540 Ave neighs/atom = 132.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35121 -480.35121 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83313 -639.83313 Loop time of 418.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.185 hours/ns, 2.391 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 | 417.22 | 417.22 | 417.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.04 Output | 0.00023846 | 0.00023846 | 0.00023846 | 0.0 | 0.00 Modify | 0.78416 | 0.78416 | 0.78416 | 0.0 | 0.19 Other | | 0.1044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531896 ave 531896 max 531896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531896 Ave neighs/atom = 132.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 s steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45556 -350.45556 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54463 -376.54463 Loop time of 433.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.550 hours/ns, 2.304 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 | 432.91 | 432.91 | 432.91 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.04 Output | 0.00023096 | 0.00023096 | 0.00023096 | 0.0 | 0.00 Modify | 0.80559 | 0.80559 | 0.80559 | 0.0 | 0.19 Other | | 0.1079 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 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: 528866 ave 528866 max 528866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528866 Ave neighs/atom = 132.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54463 -376.54463 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363832 -56.363832 Loop time of 423.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.635 hours/ns, 2.361 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 | 422.43 | 422.43 | 422.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.04 Output | 0.00024587 | 0.00024587 | 0.00024587 | 0.0 | 0.00 Modify | 0.7909 | 0.7909 | 0.7909 | 0.0 | 0.19 Other | | 0.1055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 528246 ave 528246 max 528246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528246 Ave neighs/atom = 132.0615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700724596936, Press = 165.824774623762 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363832 -56.363832 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39646 -763.39646 Loop time of 423.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.639 hours/ns, 2.361 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 | 422.43 | 422.43 | 422.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.04 Output | 0.00019064 | 0.00019064 | 0.00019064 | 0.0 | 0.00 Modify | 0.80346 | 0.80346 | 0.80346 | 0.0 | 0.19 Other | | 0.1043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 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: 528396 ave 528396 max 528396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528396 Ave neighs/atom = 132.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.41847829619, Press = 3.05308108144768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39646 -763.39646 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81368 -231.81368 Loop time of 406.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 112.974 hours/ns, 2.459 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 | 405.68 | 405.68 | 405.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.04 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.76511 | 0.76511 | 0.76511 | 0.0 | 0.19 Other | | 0.1017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 528384 ave 528384 max 528384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528384 Ave neighs/atom = 132.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306548237, Press = -26.479017292839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81368 -231.81368 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3752 1691.3752 Loop time of 399.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 110.970 hours/ns, 2.503 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 | 398.48 | 398.48 | 398.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.04 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.75356 | 0.75356 | 0.75356 | 0.0 | 0.19 Other | | 0.1012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 528596 ave 528596 max 528596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528596 Ave neighs/atom = 132.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049443477, Press = -18.596638354541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3752 1691.3752 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9852 2704.9852 Loop time of 412.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.478 hours/ns, 2.426 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 | 411.09 | 411.09 | 411.09 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.04 Output | 0.00023585 | 0.00023585 | 0.00023585 | 0.0 | 0.00 Modify | 0.77703 | 0.77703 | 0.77703 | 0.0 | 0.19 Other | | 0.1029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 528696 ave 528696 max 528696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528696 Ave neighs/atom = 132.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377252593732, Press = 7.67462263127837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9852 2704.9852 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07105 138.07105 Loop time of 407.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.218 hours/ns, 2.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.57 | 406.57 | 406.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.04 Output | 0.00019456 | 0.00019456 | 0.00019456 | 0.0 | 0.00 Modify | 0.76118 | 0.76118 | 0.76118 | 0.0 | 0.19 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529100 ave 529100 max 529100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529100 Ave neighs/atom = 132.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.64698250859, Press = 7.04274743799418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07105 138.07105 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47805 332.47805 48040.925 48040.925 -551.239 -551.239 Loop time of 416.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.578 hours/ns, 2.403 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 | 415.03 | 415.03 | 415.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.04 Output | 0.00019132 | 0.00019132 | 0.00019132 | 0.0 | 0.00 Modify | 0.78615 | 0.78615 | 0.78615 | 0.0 | 0.19 Other | | 0.1032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 528712 ave 528712 max 528712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528712 Ave neighs/atom = 132.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418372857953, Press = 5.08554131066681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47805 332.47805 48040.925 48040.925 -551.239 -551.239 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77507 323.77507 48042.77 48042.77 -781.88224 -781.88224 Loop time of 410.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.977 hours/ns, 2.437 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 | 409.28 | 409.28 | 409.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.04 Output | 0.00028298 | 0.00028298 | 0.00028298 | 0.0 | 0.00 Modify | 0.77734 | 0.77734 | 0.77734 | 0.0 | 0.19 Other | | 0.1035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 528082 ave 528082 max 528082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528082 Ave neighs/atom = 132.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326129036646, Press = 0.620993446458412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77507 323.77507 48042.77 48042.77 -781.88224 -781.88224 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28049 332.28049 48058.409 48058.409 -1112.5824 -1112.5824 Loop time of 429.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.436 hours/ns, 2.326 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 | 428.88 | 428.88 | 428.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.04 Output | 0.00019316 | 0.00019316 | 0.00019316 | 0.0 | 0.00 Modify | 0.8171 | 0.8171 | 0.8171 | 0.0 | 0.19 Other | | 0.1068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 528154 ave 528154 max 528154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528154 Ave neighs/atom = 132.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201637711837, Press = -4.86006571508816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28049 332.28049 48058.409 48058.409 -1112.5824 -1112.5824 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78901 331.78901 47990.606 47990.606 1019.6297 1019.6297 Loop time of 408.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.395 hours/ns, 2.450 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 | 407.2 | 407.2 | 407.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.04 Output | 0.00046237 | 0.00046237 | 0.00046237 | 0.0 | 0.00 Modify | 0.76222 | 0.76222 | 0.76222 | 0.0 | 0.19 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 527862 ave 527862 max 527862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527862 Ave neighs/atom = 131.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883102703766, Press = -5.27108026280401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78901 331.78901 47990.606 47990.606 1019.6297 1019.6297 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.60861 329.60861 47947.633 47947.633 2091.3109 2091.3109 Loop time of 425.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.215 hours/ns, 2.350 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 | 424.49 | 424.49 | 424.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16007 | 0.16007 | 0.16007 | 0.0 | 0.04 Output | 0.00019279 | 0.00019279 | 0.00019279 | 0.0 | 0.00 Modify | 0.8177 | 0.8177 | 0.8177 | 0.0 | 0.19 Other | | 0.1063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 528594 ave 528594 max 528594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528594 Ave neighs/atom = 132.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945232766373, Press = -1.07034302201318 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.60861 329.60861 47947.633 47947.633 2091.3109 2091.3109 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10902 340.10902 47978.935 47978.935 881.52555 881.52555 Loop time of 411.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.414 hours/ns, 2.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.86 | 410.86 | 410.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15556 | 0.15556 | 0.15556 | 0.0 | 0.04 Output | 0.00019021 | 0.00019021 | 0.00019021 | 0.0 | 0.00 Modify | 0.77513 | 0.77513 | 0.77513 | 0.0 | 0.19 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 529016 ave 529016 max 529016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529016 Ave neighs/atom = 132.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16528897147, Press = 3.0327507623256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10902 340.10902 47978.935 47978.935 881.52555 881.52555 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65423 334.65423 48029.179 48029.179 203.74996 203.74996 Loop time of 412.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.717 hours/ns, 2.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.95 | 411.95 | 411.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.04 Output | 0.00018906 | 0.00018906 | 0.00018906 | 0.0 | 0.00 Modify | 0.77526 | 0.77526 | 0.77526 | 0.0 | 0.19 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 528714 ave 528714 max 528714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528714 Ave neighs/atom = 132.1785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218427502751, Press = 3.24625786649126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65423 334.65423 48029.179 48029.179 203.74996 203.74996 18000 -13816.823 -13816.823 -13989.723 -13989.723 334.48722 334.48722 48041.635 48041.635 -734.00197 -734.00197 Loop time of 420.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.902 hours/ns, 2.376 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 | 419.79 | 419.79 | 419.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.04 Output | 0.00019015 | 0.00019015 | 0.00019015 | 0.0 | 0.00 Modify | 0.79595 | 0.79595 | 0.79595 | 0.0 | 0.19 Other | | 0.1037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 528096 ave 528096 max 528096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528096 Ave neighs/atom = 132.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202198339992, Press = 1.97304952552085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.823 -13816.823 -13989.723 -13989.723 334.48722 334.48722 48041.635 48041.635 -734.00197 -734.00197 19000 -13817.331 -13817.331 -13987.7 -13987.7 329.59016 329.59016 48048.486 48048.486 -780.44078 -780.44078 Loop time of 386.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.363 hours/ns, 2.587 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 | 385.55 | 385.55 | 385.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.04 Output | 0.00019257 | 0.00019257 | 0.00019257 | 0.0 | 0.00 Modify | 0.71312 | 0.71312 | 0.71312 | 0.0 | 0.18 Other | | 0.09653 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 528520 ave 528520 max 528520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528520 Ave neighs/atom = 132.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166402096568, Press = -0.627250168744629 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.331 -13817.331 -13987.7 -13987.7 329.59016 329.59016 48048.486 48048.486 -780.44078 -780.44078 20000 -13815.553 -13815.553 -13989.012 -13989.012 335.56737 335.56737 48038.942 48038.942 -460.2485 -460.2485 Loop time of 380.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.804 hours/ns, 2.625 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 | 379.96 | 379.96 | 379.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.04 Output | 0.00030275 | 0.00030275 | 0.00030275 | 0.0 | 0.00 Modify | 0.69567 | 0.69567 | 0.69567 | 0.0 | 0.18 Other | | 0.09584 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 528244 ave 528244 max 528244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528244 Ave neighs/atom = 132.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08885883844, Press = -1.41670024458664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press ress v_P_metal 20000 -13835.534 -13835.534 -13998.45 -13998.45 315.17289 315.17289 48003.256 48003.256 -865.84299 -865.84299 21000 -13840.065 -13840.065 -13998.423 -13998.423 306.35499 306.35499 47918.337 47918.337 1527.1823 1527.1823 Loop time of 423.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.522 hours/ns, 2.364 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 | 421.98 | 421.98 | 421.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.04 Output | 0.00024444 | 0.00024444 | 0.00024444 | 0.0 | 0.00 Modify | 0.82924 | 0.82924 | 0.82924 | 0.0 | 0.20 Other | | 0.1069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529314 ave 529314 max 529314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529314 Ave neighs/atom = 132.3285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4828609001, Press = -1.42447530547448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.065 -13840.065 -13998.423 -13998.423 306.35499 306.35499 47918.337 47918.337 1527.1823 1527.1823 22000 -13831.252 -13831.252 -13999.437 -13999.437 325.36541 325.36541 47999.683 47999.683 -673.20077 -673.20077 Loop time of 422.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.265 hours/ns, 2.369 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 | 421.08 | 421.08 | 421.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.04 Output | 0.00019168 | 0.00019168 | 0.00019168 | 0.0 | 0.00 Modify | 0.80515 | 0.80515 | 0.80515 | 0.0 | 0.19 Other | | 0.1039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 530192 ave 530192 max 530192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530192 Ave neighs/atom = 132.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543259392565, Press = 1.52784933316787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13831.252 -13831.252 -13999.437 -13999.437 325.36541 325.36541 47999.683 47999.683 -673.20077 -673.20077 23000 -13837.106 -13837.106 -13998.596 -13998.596 312.41426 312.41426 48011.224 48011.224 -1114.3484 -1114.3484 Loop time of 401.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.472 hours/ns, 2.492 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 | 400.28 | 400.28 | 400.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.04 Output | 0.00019484 | 0.00019484 | 0.00019484 | 0.0 | 0.00 Modify | 0.76495 | 0.76495 | 0.76495 | 0.0 | 0.19 Other | | 0.1009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 529830 ave 529830 max 529830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529830 Ave neighs/atom = 132.4575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563287073407, Press = -2.55354211076842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13837.106 -13837.106 -13998.596 -13998.596 312.41426 312.41426 48011.224 48011.224 -1114.3484 -1114.3484 24000 -13828.361 -13828.361 -13994.66 -13994.66 321.71642 321.71642 47947.5 47947.5 1243.4278 1243.4278 Loop time of 427.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.618 hours/ns, 2.342 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 | 425.93 | 425.93 | 425.93 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.04 Output | 0.00022841 | 0.00022841 | 0.00022841 | 0.0 | 0.00 Modify | 0.83049 | 0.83049 | 0.83049 | 0.0 | 0.19 Other | | 0.1067 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529390 ave 529390 max 529390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529390 Ave neighs/atom = 132.3475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.623383768482, Press = -2.90620992336961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.361 -13828.361 -13994.66 -13994.66 321.71642 321.71642 47947.5 47947.5 1243.4278 1243.4278 25000 -13837.057 -13837.057 -13996.874 -13996.874 309.17743 309.17743 47959.554 47959.554 336.11066 336.11066 Loop time of 392.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.952 hours/ns, 2.550 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 | 391.25 | 391.25 | 391.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.04 Output | 0.00018986 | 0.00018986 | 0.00018986 | 0.0 | 0.00 Modify | 0.72944 | 0.72944 | 0.72944 | 0.0 | 0.19 Other | | 0.09958 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 529302 ave 529302 max 529302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529302 Ave neighs/atom = 132.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647018252238, Press = 1.42971931993957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13837.057 -13837.057 -13996.874 -13996.874 309.17743 309.17743 47959.554 47959.554 336.11066 336.11066 26000 -13841.66 -13841.66 -13999.065 -13999.065 304.51036 304.51036 47996.199 47996.199 -874.99831 -874.99831 Loop time of 424.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.865 hours/ns, 2.357 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 | 423.23 | 423.23 | 423.23 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.04 Output | 0.00019464 | 0.00019464 | 0.00019464 | 0.0 | 0.00 Modify | 0.81623 | 0.81623 | 0.81623 | 0.0 | 0.19 Other | | 0.1042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529612 ave 529612 max 529612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529612 Ave neighs/atom = 132.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.610592063695, Press = -0.626882669822509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13841.66 -13841.66 -13999.065 -13999.065 304.51036 304.51036 47996.199 47996.199 -874.99831 -874.99831 27000 -13835.502 -13835.502 -13998.399 -13998.399 315.13445 315.13445 47957.624 47957.624 405.25661 405.25661 Loop time of 389.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.127 hours/ns, 2.569 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 | 388.29 | 388.29 | 388.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14638 | 0.14638 | 0.14638 | 0.0 | 0.04 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.72447 | 0.72447 | 0.72447 | 0.0 | 0.19 Other | | 0.09821 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 529638 ave 529638 max 529638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529638 Ave neighs/atom = 132.4095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543847577535, Press = -2.51641945644449 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13835.502 -13835.502 -13998.399 -13998.399 315.13445 315.13445 47957.624 47957.624 405.25661 405.25661 28000 -13835.583 -13835.583 -14000.543 -14000.543 319.12526 319.12526 47964.764 47964.764 60.653576 60.653576 Loop time of 390.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.360 hours/ns, 2.563 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 | 389.13 | 389.13 | 389.13 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.04 Output | 0.00023754 | 0.00023754 | 0.00023754 | 0.0 | 0.00 Modify | 0.71972 | 0.71972 | 0.71972 | 0.0 | 0.18 Other | | 0.09833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 529636 ave 529636 max 529636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529636 Ave neighs/atom = 132.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472957698555, Press = 0.795585610198959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13835.583 -13835.583 -14000.543 -14000.543 319.12526 319.12526 47964.764 47964.764 60.653576 60.653576 29000 -13837.189 -13837.189 -14001.08 -14001.08 317.05737 317.05737 48023.67 48023.67 -1660.2911 -1660.2911 Loop time of 404.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.499 hours/ns, 2.469 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 | 403.96 | 403.96 | 403.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.04 Output | 0.00019585 | 0.00019585 | 0.00019585 | 0.0 | 0.00 Modify | 0.77979 | 0.77979 | 0.77979 | 0.0 | 0.19 Other | | 0.1026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 530042 ave 530042 max 530042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530042 Ave neighs/atom = 132.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490082311334, Press = -0.906642952065726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13837.189 -13837.189 -14001.08 -14001.08 317.05737 317.05737 48023.67 48023.67 -1660.2911 -1660.2911 30000 -13837.659 -13837.659 -14002.096 -14002.096 318.11524 318.11524 47950.573 47950.573 220.01143 220.01143 Loop time of 414.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.010 hours/ns, 2.415 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 | 412.95 | 412.95 | 412.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.04 Output | 0.00022941 | 0.00022941 | 0.00022941 | 0.0 | 0.00 Modify | 0.8177 | 0.8177 | 0.8177 | 0.0 | 0.20 Other | | 0.106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 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: 529608 ave 529608 max 529608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529608 Ave neighs/atom = 132.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392152924888, Press = -2.24218004164077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13837.659 -13837.659 -14002.096 -14002.096 318.11524 318.11524 47950.573 47950.573 220.01143 220.01143 31000 -13832.491 -13832.491 -13997.893 -13997.893 319.98208 319.98208 47945.8 47945.8 902.53593 902.53593 Loop time of 426.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.395 hours/ns, 2.346 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 | 425.14 | 425.14 | 425.14 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.04 Output | 0.00022846 | 0.00022846 | 0.00022846 | 0.0 | 0.00 Modify | 0.81957 | 0.81957 | 0.81957 | 0.0 | 0.19 Other | | 0.105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 530218 ave 530218 max 530218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530218 Ave neighs/atom = 132.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382072224689, Press = 0.664602931356307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13832.491 -13832.491 -13997.893 -13997.893 319.98208 319.98208 47945.8 47945.8 902.53593 902.53593 32000 -13837.507 -13837.507 -13998.595 -13998.595 311.63641 311.63641 47989.679 47989.679 -484.82588 -484.82588 Loop time of 424.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.899 hours/ns, 2.356 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 | 423.36 | 423.36 | 423.36 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.04 Output | 0.00024454 | 0.00024454 | 0.00024454 | 0.0 | 0.00 Modify | 0.81363 | 0.81363 | 0.81363 | 0.0 | 0.19 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 529918 ave 529918 max 529918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529918 Ave neighs/atom = 132.4795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478492444634, Press = -0.802110801672122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13837.507 -13837.507 -13998.595 -13998.595 311.63641 311.63641 47989.679 47989.679 -484.82588 -484.82588 33000 -13834.577 -13834.577 -13997.005 -13997.005 314.22742 314.22742 47970.48 47970.48 178.43678 178.43678 Loop time of 417.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.876 hours/ns, 2.397 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 | 416.09 | 416.09 | 416.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.04 Output | 0.00024371 | 0.00024371 | 0.00024371 | 0.0 | 0.00 Modify | 0.80551 | 0.80551 | 0.80551 | 0.0 | 0.19 Other | | 0.1047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 529500 ave 529500 max 529500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529500 Ave neighs/atom = 132.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45611488357, Press = -1.2983641861499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13834.577 -13834.577 -13997.005 -13997.005 314.22742 314.22742 47970.48 47970.48 178.43678 178.43678 34000 -13838.877 -13838.877 -13999.516 -13999.516 310.76699 310.76699 47963.985 47963.985 106.35862 106.35862 Loop time of 420.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.702 hours/ns, 2.380 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 | 419.06 | 419.06 | 419.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.04 Output | 0.00019237 | 0.00019237 | 0.00019237 | 0.0 | 0.00 Modify | 0.80802 | 0.80802 | 0.80802 | 0.0 | 0.19 Other | | 0.1053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529680 ave 529680 max 529680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529680 Ave neighs/atom = 132.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377588003561, Press = -0.323995120782156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13838.877 -13838.877 -13999.516 -13999.516 310.76699 310.76699 47963.985 47963.985 106.35862 106.35862 35000 -13837.822 -13837.822 -13998.648 -13998.648 311.1293 311.1293 48022.583 48022.583 -1489.2188 -1489.2188 Loop time of 408.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.496 hours/ns, 2.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.56 | 407.56 | 407.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.04 Output | 0.00023045 | 0.00023045 | 0.00023045 | 0.0 | 0.00 Modify | 0.7629 | 0.7629 | 0.7629 | 0.0 | 0.19 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529852 ave 529852 max 529852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529852 Ave neighs/atom = 132.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334920164816, Press = -1.358077846915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13837.822 -13837.822 -13998.648 -13998.648 311.1293 311.1293 48022.583 48022.583 -1489.2188 -1489.2188 36000 -13833.376 -13833.376 -13998.785 -13998.785 319.99617 319.99617 47923.236 47923.236 1459.4962 1459.4962 Loop time of 413.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.809 hours/ns, 2.419 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 | 412.27 | 412.27 | 412.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.04 Output | 0.00019177 | 0.00019177 | 0.00019177 | 0.0 | 0.00 Modify | 0.778 | 0.778 | 0.778 | 0.0 | 0.19 Other | | 0.1029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529292 ave 529292 max 529292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529292 Ave neighs/atom = 132.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269144177854, Press = -2.94481506946008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.376 -13833.376 -13998.785 -13998.785 319.99617 319.99617 47923.236 47923.236 1459.4962 1459.4962 37000 -13838.11 -13838.11 -13999.011 -13999.011 311.27411 311.27411 47943.568 47943.568 741.78553 741.78553 Loop time of 366.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.731 hours/ns, 2.730 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 | 365.33 | 365.33 | 365.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13952 | 0.13952 | 0.13952 | 0.0 | 0.04 Output | 0.00019094 | 0.00019094 | 0.00019094 | 0.0 | 0.00 Modify | 0.66428 | 0.66428 | 0.66428 | 0.0 | 0.18 Other | | 0.09531 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529970 ave 529970 max 529970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529970 Ave neighs/atom = 132.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258092818365, Press = 0.869180459781062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13838.11 -13838.11 -13999.011 -13999.011 311.27411 311.27411 47943.568 47943.568 741.78553 741.78553 38000 -13837.779 -13837.779 -13999.868 -13999.868 313.5706 313.5706 48004.927 48004.927 -947.05505 -947.05505 Loop time of 365.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.660 hours/ns, 2.732 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 | 365.08 | 365.08 | 365.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 0.04 Output | 0.00019271 | 0.00019271 | 0.00019271 | 0.0 | 0.00 Modify | 0.66466 | 0.66466 | 0.66466 | 0.0 | 0.18 Other | | 0.0957 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529928 ave 529928 max 529928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529928 Ave neighs/atom = 132.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270838529968, Press = -0.81011536097313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.779 -13837.779 -13999.868 -13999.868 313.5706 313.5706 48004.927 48004.927 -947.05505 -947.05505 39000 -13836.012 -13836.012 -13996.829 -13996.829 311.111 311.111 47961.635 47961.635 428.98323 428.98323 Loop time of 366.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.721 hours/ns, 2.731 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 | 365.3 | 365.3 | 365.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.04 Output | 0.00019109 | 0.00019109 | 0.00019109 | 0.0 | 0.00 Modify | 0.66499 | 0.66499 | 0.66499 | 0.0 | 0.18 Other | | 0.09524 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529744 ave 529744 max 529744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529744 Ave neighs/atom = 132.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.259955841138, Press = -1.24806747684037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13836.012 -13836.012 -13996.829 -13996.829 311.111 311.111 47961.635 47961.635 428.98323 428.98323 40000 -13835.421 -13835.421 -13997.163 -13997.163 312.90233 312.90233 47926.022 47926.022 1494.3565 1494.3565 Loop time of 366.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.740 hours/ns, 2.730 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 | 365.37 | 365.37 | 365.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.04 Output | 0.00019218 | 0.00019218 | 0.00019218 | 0.0 | 0.00 Modify | 0.66477 | 0.66477 | 0.66477 | 0.0 | 0.18 Other | | 0.09483 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 529614 ave 529614 max 529614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529614 Ave neighs/atom = 132.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.256038908961, Press = 0.759721863036476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13835.421 -13835.421 -13997.163 -13997.163 312.90233 312.90233 47926.022 47926.022 1494.3565 1494.3565 41000 -13838.755 -13838.755 -13997.154 -13997.154 306.43265 306.43265 48077.968 48077.968 -2917.3591 -2917.3591 Loop time of 366.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.763 hours/ns, 2.730 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.45 | 365.45 | 365.45 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.04 Output | 0.00023756 | 0.00023756 | 0.00023756 | 0.0 | 0.00 Modify | 0.66481 | 0.66481 | 0.66481 | 0.0 | 0.18 Other | | 0.09523 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 529910 ave 529910 max 529910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529910 Ave neighs/atom = 132.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242513889107, Press = 0.281115753043358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps,es max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13877.034 -13877.034 -14019.735 -14019.735 276.06543 276.06543 47805.285 47805.285 1990.0118 1990.0118 42000 -13877.461 -13877.461 -14017.717 -14017.717 271.33525 271.33525 47907.742 47907.742 -877.33003 -877.33003 Loop time of 362.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.606 hours/ns, 2.761 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 | 361.28 | 361.28 | 361.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.04 Output | 0.00024351 | 0.00024351 | 0.00024351 | 0.0 | 0.00 Modify | 0.66582 | 0.66582 | 0.66582 | 0.0 | 0.18 Other | | 0.09663 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 532040 ave 532040 max 532040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532040 Ave neighs/atom = 133.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891200429699, Press = 0.0367095295016166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13877.461 -13877.461 -14017.717 -14017.717 271.33525 271.33525 47907.742 47907.742 -877.33003 -877.33003 43000 -13880.498 -13880.498 -14018.667 -14018.667 267.29731 267.29731 47917.331 47917.331 -1259.0118 -1259.0118 Loop time of 362.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.596 hours/ns, 2.761 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 | 361.24 | 361.24 | 361.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.04 Output | 0.00019143 | 0.00019143 | 0.00019143 | 0.0 | 0.00 Modify | 0.66568 | 0.66568 | 0.66568 | 0.0 | 0.18 Other | | 0.09727 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531464 ave 531464 max 531464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531464 Ave neighs/atom = 132.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900226665947, Press = 1.76250685096799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13880.498 -13880.498 -14018.667 -14018.667 267.29731 267.29731 47917.331 47917.331 -1259.0118 -1259.0118 44000 -13872.892 -13872.892 -14015.631 -14015.631 276.13768 276.13768 47848.665 47848.665 1161.3752 1161.3752 Loop time of 383.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.529 hours/ns, 2.608 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 | 382.53 | 382.53 | 382.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.04 Output | 0.00029606 | 0.00029606 | 0.00029606 | 0.0 | 0.00 Modify | 0.72525 | 0.72525 | 0.72525 | 0.0 | 0.19 Other | | 0.1009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531606 ave 531606 max 531606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531606 Ave neighs/atom = 132.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911728142341, Press = 1.124742704446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13872.892 -13872.892 -14015.631 -14015.631 276.13768 276.13768 47848.665 47848.665 1161.3752 1161.3752 45000 -13878.294 -13878.294 -14018.915 -14018.915 272.041 272.041 47869.282 47869.282 198.16127 198.16127 Loop time of 389.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.273 hours/ns, 2.566 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 | 388.8 | 388.8 | 388.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.04 Output | 0.00024388 | 0.00024388 | 0.00024388 | 0.0 | 0.00 Modify | 0.73374 | 0.73374 | 0.73374 | 0.0 | 0.19 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531802 ave 531802 max 531802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531802 Ave neighs/atom = 132.9505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951830460401, Press = 0.334480571223997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13878.294 -13878.294 -14018.915 -14018.915 272.041 272.041 47869.282 47869.282 198.16127 198.16127 46000 -13876.43 -13876.43 -14018.044 -14018.044 273.96202 273.96202 47899.997 47899.997 -570.35763 -570.35763 Loop time of 410.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.929 hours/ns, 2.438 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 | 409.1 | 409.1 | 409.1 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15677 | 0.15677 | 0.15677 | 0.0 | 0.04 Output | 0.00019084 | 0.00019084 | 0.00019084 | 0.0 | 0.00 Modify | 0.785 | 0.785 | 0.785 | 0.0 | 0.19 Other | | 0.1044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 531834 ave 531834 max 531834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531834 Ave neighs/atom = 132.9585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9693043405, Press = 0.695991203742911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13876.43 -13876.43 -14018.044 -14018.044 273.96202 273.96202 47899.997 47899.997 -570.35763 -570.35763 47000 -13880.628 -13880.628 -14020.653 -14020.653 270.88888 270.88888 47857.738 47857.738 296.44298 296.44298 Loop time of 382.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.274 hours/ns, 2.614 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 | 381.62 | 381.62 | 381.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.04 Output | 0.00024678 | 0.00024678 | 0.00024678 | 0.0 | 0.00 Modify | 0.71448 | 0.71448 | 0.71448 | 0.0 | 0.19 Other | | 0.09837 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531460 ave 531460 max 531460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531460 Ave neighs/atom = 132.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95814720205, Press = 1.3762822457281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13880.628 -13880.628 -14020.653 -14020.653 270.88888 270.88888 47857.738 47857.738 296.44298 296.44298 48000 -13875.593 -13875.593 -14017.496 -14017.496 274.52129 274.52129 47824.969 47824.969 1614.7442 1614.7442 Loop time of 398.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.734 hours/ns, 2.509 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 | 397.63 | 397.63 | 397.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.04 Output | 0.00019087 | 0.00019087 | 0.00019087 | 0.0 | 0.00 Modify | 0.75474 | 0.75474 | 0.75474 | 0.0 | 0.19 Other | | 0.1021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532066 ave 532066 max 532066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532066 Ave neighs/atom = 133.0165 Neighbor list builds = 0 Dangerous builds = 0 47875.6062319807 LAMMPS calculation completed