LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.6303244 5.6303244 5.6303244 Created orthogonal box = (0 0 0) to (56.303244 56.303244 56.303244) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (56.303244 56.303244 56.303244) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 178484.392749158 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_216597146527_000#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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -33272.679 -33272.679 -33534.424 -33534.424 253.15 253.15 178484.39 178484.39 1566.3642 1566.3642 1000 -29107.568 -29107.568 -29426.3 -29426.3 308.26561 308.26561 197311.8 197311.8 -824.56708 -824.56708 Loop time of 38.7353 on 1 procs for 1000 steps with 8000 atoms Performance: 2.231 ns/day, 10.760 hours/ns, 25.816 timesteps/s, 206.530 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.252 | 38.252 | 38.252 | 0.0 | 98.75 Neigh | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.41 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 0.07 Output | 0.00010009 | 0.00010009 | 0.00010009 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 0.70 Other | | 0.02367 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 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: 236978 ave 236978 max 236978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236978 Ave neighs/atom = 29.62225 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 303.30129280485, Press = -38.4313293046655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -29107.568 -29107.568 -29426.3 -29426.3 308.26561 308.26561 197311.8 197311.8 -824.56708 -824.56708 2000 -28095.51 -28095.51 -28413.437 -28413.437 307.48704 307.48704 214351.22 214351.22 467.04569 467.04569 Loop time of 47.8776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.887 timesteps/s, 167.093 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.392 | 47.392 | 47.392 | 0.0 | 98.98 Neigh | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.33 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.05 Output | 6.1145e-05 | 6.1145e-05 | 6.1145e-05 | 0.0 | 0.00 Modify | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.58 Other | | 0.02297 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5477 ave 5477 max 5477 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: 228256 ave 228256 max 228256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228256 Ave neighs/atom = 28.532 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 303.378652551287, Press = 0.581891964553992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28095.51 -28095.51 -28413.437 -28413.437 307.48704 307.48704 214351.22 214351.22 467.04569 467.04569 3000 -28510.732 -28510.732 -28819.603 -28819.603 298.72828 298.72828 240572.51 240572.51 -258.86802 -258.86802 Loop time of 44.4064 on 1 procs for 1000 steps with 8000 atoms Performance: 1.946 ns/day, 12.335 hours/ns, 22.519 timesteps/s, 180.154 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 98.98 Neigh | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.34 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 0.05 Output | 6.3218e-05 | 6.3218e-05 | 6.3218e-05 | 0.0 | 0.00 Modify | 0.25816 | 0.25816 | 0.25816 | 0.0 | 0.58 Other | | 0.02078 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360 ave 5360 max 5360 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: 210570 ave 210570 max 210570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210570 Ave neighs/atom = 26.32125 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 302.647815430365, Press = 8.23427864071365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.321 | 4.321 | 4.321 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -28510.732 -28510.732 -28819.603 -28819.603 298.72828 298.72828 240572.51 240572.51 -258.86802 -258.86802 4000 -30353.313 -30353.313 -30661.259 -30661.259 297.83401 297.83401 283814.81 283814.81 -62.788959 -62.788959 Loop time of 38.9454 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.818 hours/ns, 25.677 timesteps/s, 205.416 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.475 | 38.475 | 38.475 | 0.0 | 98.79 Neigh | 0.18299 | 0.18299 | 0.18299 | 0.0 | 0.47 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 0.06 Output | 6.0193e-05 | 6.0193e-05 | 6.0193e-05 | 0.0 | 0.00 Modify | 0.24477 | 0.24477 | 0.24477 | 0.0 | 0.63 Other | | 0.01935 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957 ave 4957 max 4957 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: 181342 ave 181342 max 181342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181342 Ave neighs/atom = 22.66775 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 300.87293426646, Press = 6.48948603664065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.955 | 3.955 | 3.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30353.313 -30353.313 -30661.259 -30661.259 297.83401 297.83401 283814.81 283814.81 -62.788959 -62.788959 5000 -32978.947 -32978.947 -33265.287 -33265.287 276.93741 276.93741 404537.96 404537.96 -105.27947 -105.27947 Loop time of 26.7998 on 1 procs for 1000 steps with 8000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.314 timesteps/s, 298.509 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.242 | 26.242 | 26.242 | 0.0 | 97.92 Neigh | 0.27156 | 0.27156 | 0.27156 | 0.0 | 1.01 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.09 Output | 5.9512e-05 | 5.9512e-05 | 5.9512e-05 | 0.0 | 0.00 Modify | 0.24341 | 0.24341 | 0.24341 | 0.0 | 0.91 Other | | 0.01954 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 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: 127166 ave 127166 max 127166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127166 Ave neighs/atom = 15.89575 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 297.194938115483, Press = 10.1219036871582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.971 | 3.971 | 3.971 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32978.947 -32978.947 -33265.287 -33265.287 276.93741 276.93741 404537.96 404537.96 -105.27947 -105.27947 6000 -35309.955 -35309.955 -35571.141 -35571.141 252.61027 252.61027 1045745.2 1045745.2 108.25248 108.25248 Loop time of 9.18666 on 1 procs for 1000 steps with 8000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.853 timesteps/s, 870.828 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4963 | 8.4963 | 8.4963 | 0.0 | 92.49 Neigh | 0.40439 | 0.40439 | 0.40439 | 0.0 | 4.40 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.26 Output | 8.1964e-05 | 8.1964e-05 | 8.1964e-05 | 0.0 | 0.00 Modify | 0.24177 | 0.24177 | 0.24177 | 0.0 | 2.63 Other | | 0.02041 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058 ave 3058 max 3058 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: 33674 ave 33674 max 33674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33674 Ave neighs/atom = 4.20925 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 290.23737729574, Press = 33.5063831517085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35309.955 -35309.955 -35571.141 -35571.141 252.61027 252.61027 1045745.2 1045745.2 108.25248 108.25248 7000 -35499.066 -35499.066 -35752.796 -35752.796 245.3982 245.3982 2327691.6 2327691.6 28.962936 28.962936 Loop time of 3.23067 on 1 procs for 1000 steps with 8000 atoms Performance: 26.744 ns/day, 0.897 hours/ns, 309.534 timesteps/s, 2.476 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6767 | 2.6767 | 2.6767 | 0.0 | 82.85 Neigh | 0.27283 | 0.27283 | 0.27283 | 0.0 | 8.44 Comm | 0.019301 | 0.019301 | 0.019301 | 0.0 | 0.60 Output | 7.471e-05 | 7.471e-05 | 7.471e-05 | 0.0 | 0.00 Modify | 0.24158 | 0.24158 | 0.24158 | 0.0 | 7.48 Other | | 0.02015 | | | 0.62 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2268 ave 2268 max 2268 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: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13146 Ave neighs/atom = 1.64325 Neighbor list builds = 64 Dangerous builds = 0 flag: Temp = 284.188171870268, Press = 36.7518407013292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 47 47 47 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.996 | 3.996 | 3.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35499.066 -35499.066 -35752.796 -35752.796 245.3982 245.3982 2327691.6 2327691.6 28.962936 28.962936 8000 -35540.144 -35540.144 -35804.253 -35804.253 255.43656 255.43656 4422010.7 4422010.7 11.396612 11.396612 Loop time of 2.82603 on 1 procs for 1000 steps with 8000 atoms Performance: 30.573 ns/day, 0.785 hours/ns, 353.854 timesteps/s, 2.831 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3176 | 2.3176 | 2.3176 | 0.0 | 82.01 Neigh | 0.23319 | 0.23319 | 0.23319 | 0.0 | 8.25 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 0.58 Output | 8.8746e-05 | 8.8746e-05 | 8.8746e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 8.47 Other | | 0.01947 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1759 ave 1759 max 1759 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: 11452 ave 11452 max 11452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11452 Ave neighs/atom = 1.4315 Neighbor list builds = 68 Dangerous builds = 0 flag: Temp = 279.962138438246, Press = 34.0907340418446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 58 58 58 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.41 | 4.41 | 4.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35540.144 -35540.144 -35804.253 -35804.253 255.43656 255.43656 4422010.7 4422010.7 11.396612 11.396612 9000 -35534.375 -35534.375 -35796.478 -35796.478 253.49578 253.49578 8035819.4 8035819.4 5.845659 5.845659 Loop time of 2.72782 on 1 procs for 1000 steps with 8000 atoms Performance: 31.674 ns/day, 0.758 hours/ns, 366.594 timesteps/s, 2.933 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2192 | 2.2192 | 2.2192 | 0.0 | 81.35 Neigh | 0.23436 | 0.23436 | 0.23436 | 0.0 | 8.59 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.56 Output | 5.4843e-05 | 5.4843e-05 | 5.4843e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 8.77 Other | | 0.01968 | | | 0.72 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1436 ave 1436 max 1436 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: 10870 ave 10870 max 10870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10870 Ave neighs/atom = 1.35875 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 276.665250251135, Press = 30.931537460274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 71 71 71 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.128 | 5.128 | 5.128 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35534.375 -35534.375 -35796.478 -35796.478 253.49578 253.49578 8035819.4 8035819.4 5.845659 5.845659 10000 -35526.549 -35526.549 -35787.226 -35787.226 252.11621 252.11621 13679880 13679880 2.2383861 2.2383861 Loop time of 2.69713 on 1 procs for 1000 steps with 8000 atoms Performance: 32.034 ns/day, 0.749 hours/ns, 370.764 timesteps/s, 2.966 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1868 | 2.1868 | 2.1868 | 0.0 | 81.08 Neigh | 0.23719 | 0.23719 | 0.23719 | 0.0 | 8.79 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 0.51 Output | 4.772e-05 | 4.772e-05 | 4.772e-05 | 0.0 | 0.00 Modify | 0.23951 | 0.23951 | 0.23951 | 0.0 | 8.88 Other | | 0.01975 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1176 ave 1176 max 1176 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: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10620 Ave neighs/atom = 1.3275 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 274.101706412877, Press = 27.9645420347971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.141 | 6.141 | 6.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35526.549 -35526.549 -35787.226 -35787.226 252.11621 252.11621 13679880 13679880 2.2383861 2.2383861 11000 -35541.265 -35541.265 -35798.958 -35798.958 249.23195 249.23195 22252006 22252006 1.2591138 1.2591138 Loop time of 2.70787 on 1 procs for 1000 steps with 8000 atoms Performance: 31.907 ns/day, 0.752 hours/ns, 369.293 timesteps/s, 2.954 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1797 | 2.1797 | 2.1797 | 0.0 | 80.50 Neigh | 0.2556 | 0.2556 | 0.2556 | 0.0 | 9.44 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.48 Output | 6.2417e-05 | 6.2417e-05 | 6.2417e-05 | 0.0 | 0.00 Modify | 0.23972 | 0.23972 | 0.23972 | 0.0 | 8.85 Other | | 0.01976 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 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: 10462 ave 10462 max 10462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10462 Ave neighs/atom = 1.30775 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 272.012768046155, Press = 25.390590282657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 99 99 99 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 7.741 | 7.741 | 7.741 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35541.265 -35541.265 -35798.958 -35798.958 249.23195 249.23195 22252006 22252006 1.2591138 1.2591138 12000 -35546.251 -35546.251 -35809.386 -35809.386 254.49476 254.49476 34995864 34995864 1.0760545 1.0760545 Loop time of 2.73531 on 1 procs for 1000 steps with 8000 atoms Performance: 31.587 ns/day, 0.760 hours/ns, 365.589 timesteps/s, 2.925 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1686 | 2.1686 | 2.1686 | 0.0 | 79.28 Neigh | 0.29443 | 0.29443 | 0.29443 | 0.0 | 10.76 Comm | 0.012174 | 0.012174 | 0.012174 | 0.0 | 0.45 Output | 6.6806e-05 | 6.6806e-05 | 6.6806e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 8.78 Other | | 0.01987 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 863 ave 863 max 863 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: 10366 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10366 Ave neighs/atom = 1.29575 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 270.314190664077, Press = 23.1977907229767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 115 115 115 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.04 | 10.04 | 10.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35546.251 -35546.251 -35809.386 -35809.386 254.49476 254.49476 34995864 34995864 1.0760545 1.0760545 13000 -35550.67 -35550.67 -35807.972 -35807.972 248.85382 248.85382 55571011 55571011 0.34350692 0.34350692 Loop time of 2.81525 on 1 procs for 1000 steps with 8000 atoms Performance: 30.690 ns/day, 0.782 hours/ns, 355.209 timesteps/s, 2.842 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 76.64 Neigh | 0.38287 | 0.38287 | 0.38287 | 0.0 | 13.60 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 0.43 Output | 6.4642e-05 | 6.4642e-05 | 6.4642e-05 | 0.0 | 0.00 Modify | 0.24216 | 0.24216 | 0.24216 | 0.0 | 8.60 Other | | 0.02041 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 729 ave 729 max 729 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: 10306 ave 10306 max 10306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10306 Ave neighs/atom = 1.28825 Neighbor list builds = 102 Dangerous builds = 0 flag: Temp = 268.867048375298, Press = 21.3364209068768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 134 134 134 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 13.69 | 13.69 | 13.69 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35550.67 -35550.67 -35807.972 -35807.972 248.85382 248.85382 55571011 55571011 0.34350692 0.34350692 14000 -35548.592 -35548.592 -35801.391 -35801.391 244.49805 244.49805 83733992 83733992 0.11780068 0.11780068 Loop time of 2.92396 on 1 procs for 1000 steps with 8000 atoms Performance: 29.549 ns/day, 0.812 hours/ns, 342.002 timesteps/s, 2.736 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1523 | 2.1523 | 2.1523 | 0.0 | 73.61 Neigh | 0.49145 | 0.49145 | 0.49145 | 0.0 | 16.81 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.55 Output | 7.2987e-05 | 7.2987e-05 | 7.2987e-05 | 0.0 | 0.00 Modify | 0.24285 | 0.24285 | 0.24285 | 0.0 | 8.31 Other | | 0.0212 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 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: 10318 ave 10318 max 10318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10318 Ave neighs/atom = 1.28975 Neighbor list builds = 104 Dangerous builds = 0 flag: Temp = 267.68867442857, Press = 19.7337486454866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 154 154 154 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35548.592 -35548.592 -35801.391 -35801.391 244.49805 244.49805 83733992 83733992 0.11780068 0.11780068 15000 -35546.311 -35546.311 -35807.173 -35807.173 252.29633 252.29633 1.2075703e+08 1.2075703e+08 0.19247024 0.19247024 Loop time of 3.2151 on 1 procs for 1000 steps with 8000 atoms Performance: 26.873 ns/day, 0.893 hours/ns, 311.032 timesteps/s, 2.488 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1564 | 2.1564 | 2.1564 | 0.0 | 67.07 Neigh | 0.77244 | 0.77244 | 0.77244 | 0.0 | 24.03 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.55 Output | 6.7517e-05 | 6.7517e-05 | 6.7517e-05 | 0.0 | 0.00 Modify | 0.24587 | 0.24587 | 0.24587 | 0.0 | 7.65 Other | | 0.02255 | | | 0.70 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 545 ave 545 max 545 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: 10300 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10300 Ave neighs/atom = 1.2875 Neighbor list builds = 105 Dangerous builds = 0 flag: Temp = 266.639362983969, Press = 18.3471102816742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 174 174 174 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 25.33 | 25.33 | 25.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35546.311 -35546.311 -35807.173 -35807.173 252.29633 252.29633 1.2075703e+08 1.2075703e+08 0.19247024 0.19247024 16000 -35540.136 -35540.136 -35811.024 -35811.024 261.99295 261.99295 1.6918678e+08 1.6918678e+08 0.061798576 0.061798576 Loop time of 3.5336 on 1 procs for 1000 steps with 8000 atoms Performance: 24.451 ns/day, 0.982 hours/ns, 282.997 timesteps/s, 2.264 Matom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1514 | 2.1514 | 2.1514 | 0.0 | 60.88 Neigh | 1.1013 | 1.1013 | 1.1013 | 0.0 | 31.17 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 0.33 Output | 6.5834e-05 | 6.5834e-05 | 6.5834e-05 | 0.0 | 0.00 Modify | 0.24645 | 0.24645 | 0.24645 | 0.0 | 6.97 Other | | 0.02272 | | | 0.64 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 487 ave 487 max 487 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: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10294 Ave neighs/atom = 1.28675 Neighbor list builds = 107 Dangerous builds = 0 flag: Temp = 265.748521207928, Press = 17.1388024334173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 194 194 194 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 33.51 | 33.51 | 33.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -35540.136 -35540.136 -35811.024 -35811.024 261.99295 261.99295 1.6918678e+08 1.6918678e+08 0.061798576 0.061798576 17000 -35544.916 -35544.916 -35810.526 -35810.526 256.88814 256.88814 2.326142e+08 2.326142e+08 0.03025347 0.03025347 Loop time of 3.85841 on 1 procs for 1000 steps with 8000 atoms Performance: 22.393 ns/day, 1.072 hours/ns, 259.174 timesteps/s, 2.073 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 55.75 Neigh | 1.4256 | 1.4256 | 1.4256 | 0.0 | 36.95 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 0.31 Output | 9.7613e-05 | 9.7613e-05 | 9.7613e-05 | 0.0 | 0.00 Modify | 0.24665 | 0.24665 | 0.24665 | 0.0 | 6.39 Other | | 0.02305 | | | 0.60 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 442 ave 442 max 442 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: 10290 ave 10290 max 10290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10290 Ave neighs/atom = 1.28625 Neighbor list builds = 112 Dangerous builds = 0 ERROR: System volume 232614195.787725 A^3 has become larger than 178484392.749158 A^3. Aborting calculation. Total wall time: 0:03:59