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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.5 40.5 40.5) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.1248533504 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_971738391444_001#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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13260.467 -13260.467 -13412 -13412 293.15 293.15 66430.125 66430.125 2436.4589 2436.4589 1000 -13096.374 -13096.374 -13241.419 -13241.419 280.59951 280.59951 67007.054 67007.054 931.87096 931.87096 Loop time of 394.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.664 hours/ns, 2.533 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 | 393.87 | 393.87 | 393.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.04 Output | 0.00032634 | 0.00032634 | 0.00032634 | 0.0 | 0.00 Modify | 0.67636 | 0.67636 | 0.67636 | 0.0 | 0.17 Other | | 0.09666 | | | 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13096.374 -13096.374 -13241.419 -13241.419 280.59951 280.59951 67007.054 67007.054 931.87096 931.87096 2000 -13109.277 -13109.277 -13256.922 -13256.922 285.62798 285.62798 67062.628 67062.628 -96.072673 -96.072673 Loop time of 416.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.804 hours/ns, 2.399 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 | 415.95 | 415.95 | 415.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.04 Output | 0.00022658 | 0.00022658 | 0.00022658 | 0.0 | 0.00 Modify | 0.69846 | 0.69846 | 0.69846 | 0.0 | 0.17 Other | | 0.09966 | | | 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: 324370 ave 324370 max 324370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324370 Ave neighs/atom = 81.0925 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13109.277 -13109.277 -13256.922 -13256.922 285.62798 285.62798 67062.628 67062.628 -96.072673 -96.072673 3000 -13101.641 -13101.641 -13249.823 -13249.823 286.66709 286.66709 67116.477 67116.477 -499.25927 -499.25927 Loop time of 422.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.485 hours/ns, 2.364 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 | 421.98 | 421.98 | 421.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.04 Output | 0.00023312 | 0.00023312 | 0.00023312 | 0.0 | 0.00 Modify | 0.71309 | 0.71309 | 0.71309 | 0.0 | 0.17 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: 323820 ave 323820 max 323820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323820 Ave neighs/atom = 80.955 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13101.641 -13101.641 -13249.823 -13249.823 286.66709 286.66709 67116.477 67116.477 -499.25927 -499.25927 4000 -13107.003 -13107.003 -13260.731 -13260.731 297.39801 297.39801 67095.141 67095.141 -453.63849 -453.63849 Loop time of 419.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.493 hours/ns, 2.385 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 | 418.42 | 418.42 | 418.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.04 Output | 0.00022841 | 0.00022841 | 0.00022841 | 0.0 | 0.00 Modify | 0.70145 | 0.70145 | 0.70145 | 0.0 | 0.17 Other | | 0.1013 | | | 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: 323908 ave 323908 max 323908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323908 Ave neighs/atom = 80.977 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13107.003 -13107.003 -13260.731 -13260.731 297.39801 297.39801 67095.141 67095.141 -453.63849 -453.63849 5000 -13101.944 -13101.944 -13255.75 -13255.75 297.54719 297.54719 67072.881 67072.881 -107.50179 -107.50179 Loop time of 417.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.975 hours/ns, 2.395 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 | 416.56 | 416.56 | 416.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.04 Output | 0.00018813 | 0.00018813 | 0.00018813 | 0.0 | 0.00 Modify | 0.69925 | 0.69925 | 0.69925 | 0.0 | 0.17 Other | | 0.1003 | | | 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: 323806 ave 323806 max 323806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323806 Ave neighs/atom = 80.9515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.788121092899, Press = 574.263367779048 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13101.944 -13101.944 -13255.75 -13255.75 297.54719 297.54719 67072.881 67072.881 -107.50179 -107.50179 6000 -13106.662 -13106.662 -13255.685 -13255.685 288.29568 288.29568 66954.874 66954.874 1168.0138 1168.0138 Loop time of 423.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.721 hours/ns, 2.360 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 | 422.8 | 422.8 | 422.8 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.04 Output | 0.00031483 | 0.00031483 | 0.00031483 | 0.0 | 0.00 Modify | 0.7414 | 0.7414 | 0.7414 | 0.0 | 0.17 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: 323944 ave 323944 max 323944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323944 Ave neighs/atom = 80.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738071543958, Press = 62.2893460204137 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13106.662 -13106.662 -13255.685 -13255.685 288.29568 288.29568 66954.874 66954.874 1168.0138 1168.0138 7000 -13104.836 -13104.836 -13255.993 -13255.993 292.42356 292.42356 66935.669 66935.669 1371.4885 1371.4885 Loop time of 417.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.053 hours/ns, 2.394 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 | 416.82 | 416.82 | 416.82 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.04 Output | 0.00023479 | 0.00023479 | 0.00023479 | 0.0 | 0.00 Modify | 0.72512 | 0.72512 | 0.72512 | 0.0 | 0.17 Other | | 0.1012 | | | 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: 324488 ave 324488 max 324488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324488 Ave neighs/atom = 81.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361476997285, Press = 10.0712195375135 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13104.836 -13104.836 -13255.993 -13255.993 292.42356 292.42356 66935.669 66935.669 1371.4885 1371.4885 8000 -13102.726 -13102.726 -13250.604 -13250.604 286.07915 286.07915 67039.953 67039.953 290.22246 290.22246 Loop time of 416.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.653 hours/ns, 2.402 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 | 415.39 | 415.39 | 415.39 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.04 Output | 0.00024514 | 0.00024514 | 0.00024514 | 0.0 | 0.00 Modify | 0.71652 | 0.71652 | 0.71652 | 0.0 | 0.17 Other | | 0.1003 | | | 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: 324306 ave 324306 max 324306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324306 Ave neighs/atom = 81.0765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010496559674, Press = 5.5020165509876 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13102.726 -13102.726 -13250.604 -13250.604 286.07915 286.07915 67039.953 67039.953 290.22246 290.22246 9000 -13103.308 -13103.308 -13256.641 -13256.641 296.63207 296.63207 67066.196 67066.196 -25.77449 -25.77449 Loop time of 417.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.015 hours/ns, 2.394 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 | 416.68 | 416.68 | 416.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.04 Output | 0.00024302 | 0.00024302 | 0.00024302 | 0.0 | 0.00 Modify | 0.72214 | 0.72214 | 0.72214 | 0.0 | 0.17 Other | | 0.1007 | | | 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: 324150 ave 324150 max 324150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324150 Ave neighs/atom = 81.0375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954995450834, Press = 3.73844457891098 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13103.308 -13103.308 -13256.641 -13256.641 296.63207 296.63207 67066.196 67066.196 -25.77449 -25.77449 10000 -13103.761 -13103.761 -13255.574 -13255.574 293.69297 293.69297 67107.953 67107.953 -536.61912 -536.61912 Loop time of 416.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.641 hours/ns, 2.402 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 | 415.34 | 415.34 | 415.34 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.04 Output | 0.00018595 | 0.00018595 | 0.00018595 | 0.0 | 0.00 Modify | 0.71833 | 0.71833 | 0.71833 | 0.0 | 0.17 Other | | 0.1 | | | 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: 323976 ave 323976 max 323976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323976 Ave neighs/atom = 80.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986223469235, Press = 3.13057830765726 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13103.761 -13103.761 -13255.574 -13255.574 293.69297 293.69297 67107.953 67107.953 -536.61912 -536.61912 11000 -13108.216 -13108.216 -13258.267 -13258.267 290.28211 290.28211 67139.484 67139.484 -989.82275 -989.82275 Loop time of 421.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.128 hours/ns, 2.372 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 | 420.68 | 420.68 | 420.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.04 Output | 0.00018873 | 0.00018873 | 0.00018873 | 0.0 | 0.00 Modify | 0.73467 | 0.73467 | 0.73467 | 0.0 | 0.17 Other | | 0.1014 | | | 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: 323736 ave 323736 max 323736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323736 Ave neighs/atom = 80.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308469805365, Press = 6.04908167801709 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13108.216 -13108.216 -13258.267 -13258.267 290.28211 290.28211 67139.484 67139.484 -989.82275 -989.82275 12000 -13105.366 -13105.366 -13257.739 -13257.739 294.77567 294.77567 67102.601 67102.601 -486.37888 -486.37888 Loop time of 421.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.221 hours/ns, 2.370 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 | 421 | 421 | 421 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.04 Output | 0.00018877 | 0.00018877 | 0.00018877 | 0.0 | 0.00 Modify | 0.73927 | 0.73927 | 0.73927 | 0.0 | 0.18 Other | | 0.1022 | | | 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: 323666 ave 323666 max 323666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323666 Ave neighs/atom = 80.9165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088480277239, Press = 10.3663468072735 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13105.366 -13105.366 -13257.739 -13257.739 294.77567 294.77567 67102.601 67102.601 -486.37888 -486.37888 13000 -13107.904 -13107.904 -13258.78 -13258.78 291.88008 291.88008 66996.203 66996.203 658.1713 658.1713 Loop time of 424.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.850 hours/ns, 2.357 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 | 423.27 | 423.27 | 423.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.04 Output | 0.00028001 | 0.00028001 | 0.00028001 | 0.0 | 0.00 Modify | 0.74126 | 0.74126 | 0.74126 | 0.0 | 0.17 Other | | 0.1025 | | | 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: 323752 ave 323752 max 323752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323752 Ave neighs/atom = 80.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074197773115, Press = 7.59784184466669 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13107.904 -13107.904 -13258.78 -13258.78 291.88008 291.88008 66996.203 66996.203 658.1713 658.1713 14000 -13102.67 -13102.67 -13254.895 -13254.895 294.4903 294.4903 66984.95 66984.95 901.11498 901.11498 Loop time of 427.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.651 hours/ns, 2.341 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 | 426.14 | 426.14 | 426.14 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.04 Output | 0.00039952 | 0.00039952 | 0.00039952 | 0.0 | 0.00 Modify | 0.74909 | 0.74909 | 0.74909 | 0.0 | 0.18 Other | | 0.1015 | | | 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: 324186 ave 324186 max 324186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324186 Ave neighs/atom = 81.0465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897996730293, Press = 3.79783198228179 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13102.67 -13102.67 -13254.895 -13254.895 294.4903 294.4903 66984.95 66984.95 901.11498 901.11498 15000 -13109.217 -13109.217 -13259.034 -13259.034 289.83152 289.83152 66997.97 66997.97 565.8118 565.8118 Loop time of 421.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.003 hours/ns, 2.374 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 | 420.22 | 420.22 | 420.22 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.04 Output | 0.0001904 | 0.0001904 | 0.0001904 | 0.0 | 0.00 Modify | 0.73673 | 0.73673 | 0.73673 | 0.0 | 0.17 Other | | 0.1006 | | | 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: 324164 ave 324164 max 324164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324164 Ave neighs/atom = 81.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790095253054, Press = 0.853643242379032 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13109.217 -13109.217 -13259.034 -13259.034 289.83152 289.83152 66997.97 66997.97 565.8118 565.8118 16000 -13103.3 -13103.3 -13254.03 -13254.03 291.59714 291.59714 67091.972 67091.972 -285.17686 -285.17686 Loop time of 416.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.700 hours/ns, 2.401 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 | 415.55 | 415.55 | 415.55 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.04 Output | 0.00024023 | 0.00024023 | 0.00024023 | 0.0 | 0.00 Modify | 0.72567 | 0.72567 | 0.72567 | 0.0 | 0.17 Other | | 0.09982 | | | 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: 324162 ave 324162 max 324162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324162 Ave neighs/atom = 81.0405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788160323449, Press = 0.236160142358043 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.3 -13103.3 -13254.03 -13254.03 291.59714 291.59714 67091.972 67091.972 -285.17686 -285.17686 17000 -13100.75 -13100.75 -13255.797 -13255.797 299.94839 299.94839 67140.272 67140.272 -816.85154 -816.85154 Loop time of 424.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.851 hours/ns, 2.357 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 | 423.28 | 423.28 | 423.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.04 Output | 0.00018438 | 0.00018438 | 0.00018438 | 0.0 | 0.00 Modify | 0.73728 | 0.73728 | 0.73728 | 0.0 | 0.17 Other | | 0.1009 | | | 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: 323872 ave 323872 max 323872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323872 Ave neighs/atom = 80.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781840701582, Press = 2.08875250254404 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13100.75 -13100.75 -13255.797 -13255.797 299.94839 299.94839 67140.272 67140.272 -816.85154 -816.85154 18000 -13107.867 -13107.867 -13257.945 -13257.945 290.33624 290.33624 67112.184 67112.184 -675.58302 -675.58302 Loop time of 421.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.215 hours/ns, 2.370 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 | 420.99 | 420.99 | 420.99 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.04 Output | 0.0002463 | 0.0002463 | 0.0002463 | 0.0 | 0.00 Modify | 0.73535 | 0.73535 | 0.73535 | 0.0 | 0.17 Other | | 0.1021 | | | 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: 323556 ave 323556 max 323556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323556 Ave neighs/atom = 80.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900768050859, Press = 3.25540533166186 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13107.867 -13107.867 -13257.945 -13257.945 290.33624 290.33624 67112.184 67112.184 -675.58302 -675.58302 19000 -13103.308 -13103.308 -13255.735 -13255.735 294.88179 294.88179 67081.563 67081.563 -217.58097 -217.58097 Loop time of 420.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.670 hours/ns, 2.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.03 | 419.03 | 419.03 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.04 Output | 0.0001861 | 0.0001861 | 0.0001861 | 0.0 | 0.00 Modify | 0.73196 | 0.73196 | 0.73196 | 0.0 | 0.17 Other | | 0.1 | | | 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: 323740 ave 323740 max 323740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323740 Ave neighs/atom = 80.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944021218644, Press = 4.65043815139102 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13103.308 -13103.308 -13255.735 -13255.735 294.88179 294.88179 67081.563 67081.563 -217.58097 -217.58097 20000 -13108.278 -13108.278 -13259.867 -13259.867 293.25784 293.25784 66969.395 66969.395 883.81618 883.81618 Loop time of 417.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.913 hours/ns, 2.396 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 | 416.32 | 416.32 | 416.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.04 Output | 0.00018499 | 0.00018499 | 0.00018499 | 0.0 | 0.00 Modify | 0.72067 | 0.72067 | 0.72067 | 0.0 | 0.17 Other | | 0.09919 | | | 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: 324022 ave 324022 max 324022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324022 Ave neighs/atom = 81.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922336195457, Press = 4.80575459121663 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13108.278 -13108.278 -13259.867 -13259.867 293.25784 293.25784 66969.395 66969.395 883.81618 883.81618 21000 -13103.867 -13103.867 -13257.238 -13257.238 296.70702 296.70702 66973.481 66973.481 990.81612 990.81612 Loop time of 415.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.384 hours/ns, 2.407 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 | 414.42 | 414.42 | 414.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.04 Output | 0.00018481 | 0.00018481 | 0.00018481 | 0.0 | 0.00 Modify | 0.71993 | 0.71993 | 0.71993 | 0.0 | 0.17 Other | | 0.09937 | | | 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: 324334 ave 324334 max 324334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324334 Ave neighs/atom = 81.0835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954913559189, Press = 2.2205182235064 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13103.867 -13103.867 -13257.238 -13257.238 296.70702 296.70702 66973.481 66973.481 990.81612 990.81612 22000 -13104.851 -13104.851 -13261.118 -13261.118 302.30958 302.30958 67032.204 67032.204 257.12342 257.12342 Loop time of 414.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.070 hours/ns, 2.414 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 | 413.29 | 413.29 | 413.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 0.04 Output | 0.00019018 | 0.00019018 | 0.00019018 | 0.0 | 0.00 Modify | 0.71342 | 0.71342 | 0.71342 | 0.0 | 0.17 Other | | 0.0992 | | | 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: 324206 ave 324206 max 324206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324206 Ave neighs/atom = 81.0515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06987876828, Press = 0.999832005676117 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13104.851 -13104.851 -13261.118 -13261.118 302.30958 302.30958 67032.204 67032.204 257.12342 257.12342 23000 -13107.444 -13107.444 -13255.715 -13255.715 286.84056 286.84056 67063.569 67063.569 -49.809567 -49.809567 Loop time of 418.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.116 hours/ns, 2.392 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 | 417.05 | 417.05 | 417.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.04 Output | 0.00018384 | 0.00018384 | 0.00018384 | 0.0 | 0.00 Modify | 0.72465 | 0.72465 | 0.72465 | 0.0 | 0.17 Other | | 0.1004 | | | 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: 323964 ave 323964 max 323964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323964 Ave neighs/atom = 80.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974499814669, Press = 0.955822955352577 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13107.444 -13107.444 -13255.715 -13255.715 286.84056 286.84056 67063.569 67063.569 -49.809567 -49.809567 24000 -13104.607 -13104.607 -13255.133 -13255.133 291.20265 291.20265 67108.248 67108.248 -470.14534 -470.14534 Loop time of 417.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.049 hours/ns, 2.394 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 | 416.81 | 416.81 | 416.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14828 | 0.14828 | 0.14828 | 0.0 | 0.04 Output | 0.00018548 | 0.00018548 | 0.00018548 | 0.0 | 0.00 Modify | 0.72191 | 0.72191 | 0.72191 | 0.0 | 0.17 Other | | 0.09907 | | | 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: 324020 ave 324020 max 324020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324020 Ave neighs/atom = 81.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953133331743, Press = 1.00104237764234 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13104.607 -13104.607 -13255.133 -13255.133 291.20265 291.20265 67108.248 67108.248 -470.14534 -470.14534 25000 -13106.969 -13106.969 -13258.043 -13258.043 292.26432 292.26432 67187.571 67187.571 -1425.254 -1425.254 Loop time of 420.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.852 hours/ns, 2.377 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 | 419.68 | 419.68 | 419.68 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.04 Output | 0.00018875 | 0.00018875 | 0.00018875 | 0.0 | 0.00 Modify | 0.74023 | 0.74023 | 0.74023 | 0.0 | 0.18 Other | | 0.1013 | | | 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: 323726 ave 323726 max 323726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323726 Ave neighs/atom = 80.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86026077639, Press = 1.89761975202751 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13106.969 -13106.969 -13258.043 -13258.043 292.26432 292.26432 67187.571 67187.571 -1425.254 -1425.254 26000 -13101.349 -13101.349 -13256.361 -13256.361 299.88256 299.88256 67127.143 67127.143 -692.14011 -692.14011 Loop time of 418.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.329 hours/ns, 2.388 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 | 417.82 | 417.82 | 417.82 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.04 Output | 0.00018754 | 0.00018754 | 0.00018754 | 0.0 | 0.00 Modify | 0.72176 | 0.72176 | 0.72176 | 0.0 | 0.17 Other | | 0.09935 | | | 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: 323504 ave 323504 max 323504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323504 Ave neighs/atom = 80.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872046533083, Press = 3.83129891762864 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13101.349 -13101.349 -13256.361 -13256.361 299.88256 299.88256 67127.143 67127.143 -692.14011 -692.14011 27000 -13107.001 -13107.001 -13259.457 -13259.457 294.93535 294.93535 67008.101 67008.101 489.30973 489.30973 Loop time of 420.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.739 hours/ns, 2.379 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 | 419.27 | 419.27 | 419.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.04 Output | 0.00018607 | 0.00018607 | 0.00018607 | 0.0 | 0.00 Modify | 0.73504 | 0.73504 | 0.73504 | 0.0 | 0.17 Other | | 0.1003 | | | 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: 323686 ave 323686 max 323686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323686 Ave neighs/atom = 80.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912548447543, Press = 2.75206703996251 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13107.001 -13107.001 -13259.457 -13259.457 294.93535 294.93535 67008.101 67008.101 489.30973 489.30973 28000 -13100.971 -13100.971 -13255.806 -13255.806 299.53833 299.53833 67011.246 67011.246 625.26695 625.26695 Loop time of 423.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.617 hours/ns, 2.362 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 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.04 Output | 0.00018735 | 0.00018735 | 0.00018735 | 0.0 | 0.00 Modify | 0.73739 | 0.73739 | 0.73739 | 0.0 | 0.17 Other | | 0.1009 | | | 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: 324018 ave 324018 max 324018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324018 Ave neighs/atom = 81.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.963184703363, Press = 1.52128582652669 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13100.971 -13100.971 -13255.806 -13255.806 299.53833 299.53833 67011.246 67011.246 625.26695 625.26695 29000 -13105.398 -13105.398 -13256.361 -13256.361 292.0484 292.0484 67012.63 67012.63 521.31642 521.31642 Loop time of 416.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.630 hours/ns, 2.402 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 | 415.3 | 415.3 | 415.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.04 Output | 0.00018479 | 0.00018479 | 0.00018479 | 0.0 | 0.00 Modify | 0.72276 | 0.72276 | 0.72276 | 0.0 | 0.17 Other | | 0.1005 | | | 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: 324074 ave 324074 max 324074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324074 Ave neighs/atom = 81.0185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062095004263, Press = 0.757960281481576 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13105.398 -13105.398 -13256.361 -13256.361 292.0484 292.0484 67012.63 67012.63 521.31642 521.31642 30000 -13100.543 -13100.543 -13257.243 -13257.243 303.1464 303.1464 67074.24 67074.24 -152.74787 -152.74787 Loop time of 418.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.286 hours/ns, 2.389 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 | 417.65 | 417.65 | 417.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.04 Output | 0.00018503 | 0.00018503 | 0.00018503 | 0.0 | 0.00 Modify | 0.73098 | 0.73098 | 0.73098 | 0.0 | 0.17 Other | | 0.1011 | | | 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: 324090 ave 324090 max 324090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324090 Ave neighs/atom = 81.0225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081622001666, Press = 0.331985267382575 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13100.543 -13100.543 -13257.243 -13257.243 303.1464 303.1464 67074.24 67074.24 -152.74787 -152.74787 31000 -13102.906 -13102.906 -13254.003 -13254.003 292.30693 292.30693 67159.59 67159.59 -1027.688 -1027.688 Loop time of 423.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.563 hours/ns, 2.363 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 | 422.22 | 422.22 | 422.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.04 Output | 0.00018669 | 0.00018669 | 0.00018669 | 0.0 | 0.00 Modify | 0.74901 | 0.74901 | 0.74901 | 0.0 | 0.18 Other | | 0.1028 | | | 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: 323868 ave 323868 max 323868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323868 Ave neighs/atom = 80.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.161990859714, Press = 0.294605781497475 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13102.906 -13102.906 -13254.003 -13254.003 292.30693 292.30693 67159.59 67159.59 -1027.688 -1027.688 32000 -13102.695 -13102.695 -13252.685 -13252.685 290.16717 290.16717 67206.429 67206.429 -1558.976 -1558.976 Loop time of 419.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.635 hours/ns, 2.382 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 | 418.91 | 418.91 | 418.91 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.04 Output | 0.00022894 | 0.00022894 | 0.00022894 | 0.0 | 0.00 Modify | 0.72787 | 0.72787 | 0.72787 | 0.0 | 0.17 Other | | 0.1007 | | | 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: 323708 ave 323708 max 323708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323708 Ave neighs/atom = 80.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15278512914, Press = 1.91391983170485 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13102.695 -13102.695 -13252.685 -13252.685 290.16717 290.16717 67206.429 67206.429 -1558.976 -1558.976 33000 -13108.134 -13108.134 -13256.89 -13256.89 287.77946 287.77946 67068.459 67068.459 -142.55745 -142.55745 Loop time of 421.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.945 hours/ns, 2.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.02 | 420.02 | 420.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.04 Output | 0.00024584 | 0.00024584 | 0.00024584 | 0.0 | 0.00 Modify | 0.73481 | 0.73481 | 0.73481 | 0.0 | 0.17 Other | | 0.09997 | | | 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: 323410 ave 323410 max 323410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323410 Ave neighs/atom = 80.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106851059521, Press = 2.0928687105439 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13108.134 -13108.134 -13256.89 -13256.89 287.77946 287.77946 67068.459 67068.459 -142.55745 -142.55745 34000 -13098.44 -13098.44 -13251.786 -13251.786 296.65884 296.65884 67057.619 67057.619 208.60188 208.60188 Loop time of 421.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.221 hours/ns, 2.370 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 | 421.01 | 421.01 | 421.01 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.04 Output | 0.00018625 | 0.00018625 | 0.00018625 | 0.0 | 0.00 Modify | 0.7344 | 0.7344 | 0.7344 | 0.0 | 0.17 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: 323806 ave 323806 max 323806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323806 Ave neighs/atom = 80.9515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151314373767, Press = 1.6037460118251 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13098.44 -13098.44 -13251.786 -13251.786 296.65884 296.65884 67057.619 67057.619 208.60188 208.60188 35000 -13105.272 -13105.272 -13257.488 -13257.488 294.47163 294.47163 67012.586 67012.586 543.48172 543.48172 Loop time of 424.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.025 hours/ns, 2.354 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 | 423.9 | 423.9 | 423.9 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.03 Output | 0.00023589 | 0.00023589 | 0.00023589 | 0.0 | 0.00 Modify | 0.73825 | 0.73825 | 0.73825 | 0.0 | 0.17 Other | | 0.1013 | | | 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: 324026 ave 324026 max 324026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324026 Ave neighs/atom = 81.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184578732192, Press = 1.259612851677 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13105.272 -13105.272 -13257.488 -13257.488 294.47163 294.47163 67012.586 67012.586 543.48172 543.48172 36000 -13103.673 -13103.673 -13254.548 -13254.548 291.8773 291.8773 67015.052 67015.052 522.44521 522.44521 Loop time of 421.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.992 hours/ns, 2.374 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 | 420.19 | 420.19 | 420.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.03 Output | 0.00022726 | 0.00022726 | 0.00022726 | 0.0 | 0.00 Modify | 0.73414 | 0.73414 | 0.73414 | 0.0 | 0.17 Other | | 0.1002 | | | 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: 323984 ave 323984 max 323984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323984 Ave neighs/atom = 80.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.232274021162, Press = 0.56155007587138 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13103.673 -13103.673 -13254.548 -13254.548 291.8773 291.8773 67015.052 67015.052 522.44521 522.44521 37000 -13102.817 -13102.817 -13253.627 -13253.627 291.75261 291.75261 67065.951 67065.951 0.79185718 0.79185718 Loop time of 416.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.816 hours/ns, 2.398 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 | 415.96 | 415.96 | 415.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.04 Output | 0.00018464 | 0.00018464 | 0.00018464 | 0.0 | 0.00 Modify | 0.72643 | 0.72643 | 0.72643 | 0.0 | 0.17 Other | | 0.1001 | | | 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: 324136 ave 324136 max 324136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324136 Ave neighs/atom = 81.034 Neighbor list builds = 0 Dangerous builds = 0 67060.2968118924 LAMMPS calculation completed