LAMMPS (30 Jul 2021) 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 = 2.8809778 2.8809778 2.8809778 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809778 28.809778 28.809778) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809778 28.809778 28.809778) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2122169252 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_134550636109_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.917 -8113.917 -8200 -8200 333.15 333.15 23912.212 23912.212 3845.1699 3845.1699 1000 -8019.8942 -8019.8942 -8110.0246 -8110.0246 348.81407 348.81407 24073.187 24073.187 3113.907 3113.907 Loop time of 97.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.183 hours/ns, 10.219 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.361 | 97.361 | 97.361 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078059 | 0.078059 | 0.078059 | 0.0 | 0.08 Output | 0.0002607 | 0.0002607 | 0.0002607 | 0.0 | 0.00 Modify | 0.36199 | 0.36199 | 0.36199 | 0.0 | 0.37 Other | | 0.05829 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8019.8942 -8019.8942 -8110.0246 -8110.0246 348.81407 348.81407 24073.187 24073.187 3113.907 3113.907 2000 -8022.5985 -8022.5985 -8104.0895 -8104.0895 315.37843 315.37843 24076.1 24076.1 2985.1545 2985.1545 Loop time of 99.6995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.694 hours/ns, 10.030 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 | 99.215 | 99.215 | 99.215 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07647 | 0.07647 | 0.07647 | 0.0 | 0.08 Output | 0.00018744 | 0.00018744 | 0.00018744 | 0.0 | 0.00 Modify | 0.35002 | 0.35002 | 0.35002 | 0.0 | 0.35 Other | | 0.0579 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246.0 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8022.5985 -8022.5985 -8104.0895 -8104.0895 315.37843 315.37843 24076.1 24076.1 2985.1545 2985.1545 3000 -8021.8733 -8021.8733 -8109.8635 -8109.8635 340.53143 340.53143 24090.333 24090.333 1520.0242 1520.0242 Loop time of 101.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.230 hours/ns, 9.840 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 | 101.13 | 101.13 | 101.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076563 | 0.076563 | 0.076563 | 0.0 | 0.08 Output | 0.00018874 | 0.00018874 | 0.00018874 | 0.0 | 0.00 Modify | 0.36118 | 0.36118 | 0.36118 | 0.0 | 0.36 Other | | 0.05837 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116354.0 ave 116354 max 116354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116354 Ave neighs/atom = 58.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8021.8733 -8021.8733 -8109.8635 -8109.8635 340.53143 340.53143 24090.333 24090.333 1520.0242 1520.0242 4000 -8021.5085 -8021.5085 -8109.2049 -8109.2049 339.39397 339.39397 24096.25 24096.25 1118.5731 1118.5731 Loop time of 99.1589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.544 hours/ns, 10.085 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 | 98.673 | 98.673 | 98.673 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075804 | 0.075804 | 0.075804 | 0.0 | 0.08 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.35212 | 0.35212 | 0.35212 | 0.0 | 0.36 Other | | 0.05779 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116270.0 ave 116270 max 116270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116270 Ave neighs/atom = 58.135000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8021.5085 -8021.5085 -8109.2049 -8109.2049 339.39397 339.39397 24096.25 24096.25 1118.5731 1118.5731 5000 -8022.7564 -8022.7564 -8105.0673 -8105.0673 318.55162 318.55162 24091.151 24091.151 1801.2 1801.2 Loop time of 101.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.167 hours/ns, 9.862 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 | 100.9 | 100.9 | 100.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076539 | 0.076539 | 0.076539 | 0.0 | 0.08 Output | 0.00015555 | 0.00015555 | 0.00015555 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 0.36 Other | | 0.05846 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116328.0 ave 116328 max 116328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116328 Ave neighs/atom = 58.164000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.951762519376, Press = 445.749190085599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8022.7564 -8022.7564 -8105.0673 -8105.0673 318.55162 318.55162 24091.151 24091.151 1801.2 1801.2 6000 -8020.7821 -8020.7821 -8108.3159 -8108.3159 338.76483 338.76483 24089.771 24089.771 1806.4487 1806.4487 Loop time of 100.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.841 hours/ns, 9.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.72 | 99.72 | 99.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076133 | 0.076133 | 0.076133 | 0.0 | 0.08 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.37252 | 0.37252 | 0.37252 | 0.0 | 0.37 Other | | 0.05727 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116332.0 ave 116332 max 116332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116332 Ave neighs/atom = 58.166000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635288203015, Press = 89.2943069396457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8020.7821 -8020.7821 -8108.3159 -8108.3159 338.76483 338.76483 24089.771 24089.771 1806.4487 1806.4487 7000 -8025.7399 -8025.7399 -8110.6859 -8110.6859 328.74955 328.74955 24105.931 24105.931 109.6561 109.6561 Loop time of 102.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.504 hours/ns, 9.745 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 | 102.09 | 102.09 | 102.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077051 | 0.077051 | 0.077051 | 0.0 | 0.08 Output | 0.00019404 | 0.00019404 | 0.00019404 | 0.0 | 0.00 Modify | 0.38654 | 0.38654 | 0.38654 | 0.0 | 0.38 Other | | 0.05823 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116274.0 ave 116274 max 116274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116274 Ave neighs/atom = 58.137000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.948275792409, Press = 63.1817787212608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8025.7399 -8025.7399 -8110.6859 -8110.6859 328.74955 328.74955 24105.931 24105.931 109.6561 109.6561 8000 -8020.4706 -8020.4706 -8106.1401 -8106.1401 331.54987 331.54987 24118.592 24118.592 -376.91213 -376.91213 Loop time of 101.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.058 hours/ns, 9.900 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 | 100.5 | 100.5 | 100.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077343 | 0.077343 | 0.077343 | 0.0 | 0.08 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.37676 | 0.37676 | 0.37676 | 0.0 | 0.37 Other | | 0.05773 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248.0 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.945534548673, Press = 19.978121470362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8020.4706 -8020.4706 -8106.1401 -8106.1401 331.54987 331.54987 24118.592 24118.592 -376.91213 -376.91213 9000 -8025.1243 -8025.1243 -8110.0942 -8110.0942 328.84226 328.84226 24117.376 24117.376 -742.49274 -742.49274 Loop time of 102.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.432 hours/ns, 9.770 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 | 101.83 | 101.83 | 101.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077651 | 0.077651 | 0.077651 | 0.0 | 0.08 Output | 0.00015587 | 0.00015587 | 0.00015587 | 0.0 | 0.00 Modify | 0.38457 | 0.38457 | 0.38457 | 0.0 | 0.38 Other | | 0.05883 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116242.0 ave 116242 max 116242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116242 Ave neighs/atom = 58.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.654413723853, Press = 9.95143558018654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8025.1243 -8025.1243 -8110.0942 -8110.0942 328.84226 328.84226 24117.376 24117.376 -742.49274 -742.49274 10000 -8021.2526 -8021.2526 -8105.5888 -8105.5888 326.38951 326.38951 24137.342 24137.342 -1913.0637 -1913.0637 Loop time of 101.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.178 hours/ns, 9.858 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 | 100.92 | 100.92 | 100.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07749 | 0.07749 | 0.07749 | 0.0 | 0.08 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 0.38 Other | | 0.0581 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230.0 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.899970717012, Press = 7.42554503607546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8021.2526 -8021.2526 -8105.5888 -8105.5888 326.38951 326.38951 24137.342 24137.342 -1913.0637 -1913.0637 11000 -8020.2196 -8020.2196 -8108.8871 -8108.8871 343.15249 343.15249 24147.61 24147.61 -2764.3196 -2764.3196 Loop time of 101.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.277 hours/ns, 9.823 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 | 101.28 | 101.28 | 101.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076632 | 0.076632 | 0.076632 | 0.0 | 0.08 Output | 0.00020544 | 0.00020544 | 0.00020544 | 0.0 | 0.00 Modify | 0.38036 | 0.38036 | 0.38036 | 0.0 | 0.37 Other | | 0.05832 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116226.0 ave 116226 max 116226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116226 Ave neighs/atom = 58.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.304501697181, Press = 2.42977055155453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8020.2196 -8020.2196 -8108.8871 -8108.8871 343.15249 343.15249 24147.61 24147.61 -2764.3196 -2764.3196 12000 -8021.079 -8021.079 -8107.4848 -8107.4848 334.39942 334.39942 24142.361 24142.361 -2262.6322 -2262.6322 Loop time of 99.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.754 hours/ns, 10.009 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 | 99.408 | 99.408 | 99.408 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0764 | 0.0764 | 0.0764 | 0.0 | 0.08 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.37223 | 0.37223 | 0.37223 | 0.0 | 0.37 Other | | 0.05792 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238.0 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94624765202, Press = -3.7380077136493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8021.079 -8021.079 -8107.4848 -8107.4848 334.39942 334.39942 24142.361 24142.361 -2262.6322 -2262.6322 13000 -8021.7805 -8021.7805 -8106.4968 -8106.4968 327.861 327.861 24155.199 24155.199 -3248.4248 -3248.4248 Loop time of 100.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.029 hours/ns, 9.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.39 | 100.39 | 100.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076715 | 0.076715 | 0.076715 | 0.0 | 0.08 Output | 0.00019266 | 0.00019266 | 0.00019266 | 0.0 | 0.00 Modify | 0.37718 | 0.37718 | 0.37718 | 0.0 | 0.37 Other | | 0.05814 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116250.0 ave 116250 max 116250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116250 Ave neighs/atom = 58.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923792817759, Press = -9.1279301881007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8021.7805 -8021.7805 -8106.4968 -8106.4968 327.861 327.861 24155.199 24155.199 -3248.4248 -3248.4248 14000 -8020.9971 -8020.9971 -8107.7488 -8107.7488 335.73798 335.73798 24151.382 24151.382 -3002.6393 -3002.6393 Loop time of 102.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.338 hours/ns, 9.802 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 | 101.5 | 101.5 | 101.5 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077028 | 0.077028 | 0.077028 | 0.0 | 0.08 Output | 0.00016073 | 0.00016073 | 0.00016073 | 0.0 | 0.00 Modify | 0.37847 | 0.37847 | 0.37847 | 0.0 | 0.37 Other | | 0.05795 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224.0 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744493147645, Press = -10.7541211452386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8020.9971 -8020.9971 -8107.7488 -8107.7488 335.73798 335.73798 24151.382 24151.382 -3002.6393 -3002.6393 15000 -8022.7218 -8022.7218 -8109.4557 -8109.4557 335.66914 335.66914 24117.143 24117.143 -594.95404 -594.95404 Loop time of 101.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.118 hours/ns, 9.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.71 | 100.71 | 100.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076787 | 0.076787 | 0.076787 | 0.0 | 0.08 Output | 0.00037167 | 0.00037167 | 0.00037167 | 0.0 | 0.00 Modify | 0.3794 | 0.3794 | 0.3794 | 0.0 | 0.37 Other | | 0.05821 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212.0 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778097469041, Press = -5.00340680549312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8022.7218 -8022.7218 -8109.4557 -8109.4557 335.66914 335.66914 24117.143 24117.143 -594.95404 -594.95404 16000 -8021.4734 -8021.4734 -8106.4004 -8106.4004 328.67633 328.67633 24104.517 24104.517 961.24531 961.24531 Loop time of 101.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.104 hours/ns, 9.884 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 | 100.66 | 100.66 | 100.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077224 | 0.077224 | 0.077224 | 0.0 | 0.08 Output | 0.00015241 | 0.00015241 | 0.00015241 | 0.0 | 0.00 Modify | 0.37676 | 0.37676 | 0.37676 | 0.0 | 0.37 Other | | 0.05812 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240.0 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.120000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948792431453, Press = -2.71771314852301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8021.4734 -8021.4734 -8106.4004 -8106.4004 328.67633 328.67633 24104.517 24104.517 961.24531 961.24531 17000 -8023.5807 -8023.5807 -8109.74 -8109.74 333.44512 333.44512 24094.067 24094.067 1164.5271 1164.5271 Loop time of 100.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.950 hours/ns, 9.938 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 | 100.12 | 100.12 | 100.12 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075622 | 0.075622 | 0.075622 | 0.0 | 0.08 Output | 0.00015266 | 0.00015266 | 0.00015266 | 0.0 | 0.00 Modify | 0.37133 | 0.37133 | 0.37133 | 0.0 | 0.37 Other | | 0.05751 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246.0 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191457251117, Press = -2.37360057690419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8023.5807 -8023.5807 -8109.74 -8109.74 333.44512 333.44512 24094.067 24094.067 1164.5271 1164.5271 18000 -8025.5205 -8025.5205 -8111.3896 -8111.3896 332.32246 332.32246 24084.224 24084.224 1687.5146 1687.5146 Loop time of 98.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.379 hours/ns, 10.146 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 | 98.069 | 98.069 | 98.069 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074991 | 0.074991 | 0.074991 | 0.0 | 0.08 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.36418 | 0.36418 | 0.36418 | 0.0 | 0.37 Other | | 0.05717 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244.0 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161340976176, Press = -1.69709300041044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8025.5205 -8025.5205 -8111.3896 -8111.3896 332.32246 332.32246 24084.224 24084.224 1687.5146 1687.5146 19000 -8020.9027 -8020.9027 -8106.6783 -8106.6783 331.96053 331.96053 24056.567 24056.567 4439.937 4439.937 Loop time of 99.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.661 hours/ns, 10.042 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 | 99.075 | 99.075 | 99.075 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075614 | 0.075614 | 0.075614 | 0.0 | 0.08 Output | 0.00018889 | 0.00018889 | 0.00018889 | 0.0 | 0.00 Modify | 0.36918 | 0.36918 | 0.36918 | 0.0 | 0.37 Other | | 0.05818 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116242.0 ave 116242 max 116242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116242 Ave neighs/atom = 58.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082525439133, Press = -3.14805034986487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8020.9027 -8020.9027 -8106.6783 -8106.6783 331.96053 331.96053 24056.567 24056.567 4439.937 4439.937 20000 -8022.6184 -8022.6184 -8109.8572 -8109.8572 337.62312 337.62312 24064.953 24064.953 3345.1173 3345.1173 Loop time of 100.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.791 hours/ns, 9.995 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 | 99.542 | 99.542 | 99.542 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07614 | 0.07614 | 0.07614 | 0.0 | 0.08 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.3731 | 0.3731 | 0.3731 | 0.0 | 0.37 Other | | 0.05733 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116292.0 ave 116292 max 116292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116292 Ave neighs/atom = 58.146000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985210924586, Press = 0.698283555809136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8022.6184 -8022.6184 -8109.8572 -8109.8572 337.62312 337.62312 24064.953 24064.953 3345.1173 3345.1173 21000 -8023.1726 -8023.1726 -8108.5017 -8108.5017 330.23237 330.23237 24082.258 24082.258 2134.6256 2134.6256 Loop time of 99.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.756 hours/ns, 10.008 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 | 99.414 | 99.414 | 99.414 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076656 | 0.076656 | 0.076656 | 0.0 | 0.08 Output | 0.00015527 | 0.00015527 | 0.00015527 | 0.0 | 0.00 Modify | 0.37257 | 0.37257 | 0.37257 | 0.0 | 0.37 Other | | 0.05762 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248.0 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086166619524, Press = 1.98067256338236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8023.1726 -8023.1726 -8108.5017 -8108.5017 330.23237 330.23237 24082.258 24082.258 2134.6256 2134.6256 22000 -8017.0629 -8017.0629 -8107.6927 -8107.6927 350.74693 350.74693 24087.595 24087.595 2159.2846 2159.2846 Loop time of 100.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.922 hours/ns, 9.948 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 | 100.01 | 100.01 | 100.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.08 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 0.37 Other | | 0.05832 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 a 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116158.0 ave 116158 max 116158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116158 Ave neighs/atom = 58.079000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.76581108873, Press = 3.05947306563062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8055.1035 -8055.1035 -8125.9156 -8125.9156 274.05017 274.05017 24098.152 24098.152 -2049.0975 -2049.0975 23000 -8054.9873 -8054.9873 -8125.6 -8125.6 273.27817 273.27817 24056.439 24056.439 1309.7749 1309.7749 Loop time of 99.6201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.672 hours/ns, 10.038 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 | 99.115 | 99.115 | 99.115 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07722 | 0.07722 | 0.07722 | 0.0 | 0.08 Output | 0.00014981 | 0.00014981 | 0.00014981 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.37 Other | | 0.05744 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166.0 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.667505649112, Press = 7.46742515798756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8054.9873 -8054.9873 -8125.6 -8125.6 273.27817 273.27817 24056.439 24056.439 1309.7749 1309.7749 24000 -8055.2625 -8055.2625 -8127.8585 -8127.8585 280.95384 280.95384 24027.696 24027.696 3302.5972 3302.5972 Loop time of 100.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.846 hours/ns, 9.975 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 | 99.738 | 99.738 | 99.738 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078603 | 0.078603 | 0.078603 | 0.0 | 0.08 Output | 0.0001519 | 0.0001519 | 0.0001519 | 0.0 | 0.00 Modify | 0.37249 | 0.37249 | 0.37249 | 0.0 | 0.37 Other | | 0.05756 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639763967039, Press = 0.288818744854649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8055.2625 -8055.2625 -8127.8585 -8127.8585 280.95384 280.95384 24027.696 24027.696 3302.5972 3302.5972 25000 -8056.4338 -8056.4338 -8124.5906 -8124.5906 263.77415 263.77415 24082.165 24082.165 -724.09903 -724.09903 Loop time of 100.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.815 hours/ns, 9.987 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 | 99.628 | 99.628 | 99.628 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077427 | 0.077427 | 0.077427 | 0.0 | 0.08 Output | 0.00015476 | 0.00015476 | 0.00015476 | 0.0 | 0.00 Modify | 0.37088 | 0.37088 | 0.37088 | 0.0 | 0.37 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148.0 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53695533926, Press = 2.02040487038185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8056.4338 -8056.4338 -8124.5906 -8124.5906 263.77415 263.77415 24082.165 24082.165 -724.09903 -724.09903 26000 -8055.667 -8055.667 -8126.8255 -8126.8255 275.39078 275.39078 24080.572 24080.572 -705.29684 -705.29684 Loop time of 99.7175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.699 hours/ns, 10.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.215 | 99.215 | 99.215 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076664 | 0.076664 | 0.076664 | 0.0 | 0.08 Output | 0.00019091 | 0.00019091 | 0.00019091 | 0.0 | 0.00 Modify | 0.36862 | 0.36862 | 0.36862 | 0.0 | 0.37 Other | | 0.05695 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116130.0 ave 116130 max 116130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116130 Ave neighs/atom = 58.065000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466225432939, Press = 3.29819972849308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8055.667 -8055.667 -8126.8255 -8126.8255 275.39078 275.39078 24080.572 24080.572 -705.29684 -705.29684 27000 -8053.9083 -8053.9083 -8125.5993 -8125.5993 277.45167 277.45167 24062.492 24062.492 881.18316 881.18316 Loop time of 98.9694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.492 hours/ns, 10.104 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 | 98.471 | 98.471 | 98.471 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077014 | 0.077014 | 0.077014 | 0.0 | 0.08 Output | 0.00015934 | 0.00015934 | 0.00015934 | 0.0 | 0.00 Modify | 0.36387 | 0.36387 | 0.36387 | 0.0 | 0.37 Other | | 0.05707 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138.0 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342184637938, Press = 3.0846027215987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8053.9083 -8053.9083 -8125.5993 -8125.5993 277.45167 277.45167 24062.492 24062.492 881.18316 881.18316 28000 -8056.1803 -8056.1803 -8126.3719 -8126.3719 271.64901 271.64901 24063.467 24063.467 651.79909 651.79909 Loop time of 98.7393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.428 hours/ns, 10.128 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 | 98.238 | 98.238 | 98.238 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077406 | 0.077406 | 0.077406 | 0.0 | 0.08 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.36735 | 0.36735 | 0.36735 | 0.0 | 0.37 Other | | 0.05692 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164.0 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333441909609, Press = 0.547798660186197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8056.1803 -8056.1803 -8126.3719 -8126.3719 271.64901 271.64901 24063.467 24063.467 651.79909 651.79909 29000 -8054.4129 -8054.4129 -8125.795 -8125.795 276.25593 276.25593 24111.75 24111.75 -2985.7789 -2985.7789 Loop time of 100.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.977 hours/ns, 9.929 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 | 100.2 | 100.2 | 100.2 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077809 | 0.077809 | 0.077809 | 0.0 | 0.08 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 0.37 Other | | 0.05775 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116146.0 ave 116146 max 116146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116146 Ave neighs/atom = 58.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277195263792, Press = 1.25271027655326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8054.4129 -8054.4129 -8125.795 -8125.795 276.25593 276.25593 24111.75 24111.75 -2985.7789 -2985.7789 30000 -8057.6897 -8057.6897 -8125.2873 -8125.2873 261.60985 261.60985 24070.982 24070.982 -0.18601407 -0.18601407 Loop time of 100.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.864 hours/ns, 9.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.804 | 99.804 | 99.804 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078 | 0.078 | 0.078 | 0.0 | 0.08 Output | 0.00018538 | 0.00018538 | 0.00018538 | 0.0 | 0.00 Modify | 0.37098 | 0.37098 | 0.37098 | 0.0 | 0.37 Other | | 0.05715 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152.0 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202139781489, Press = 5.18212107747065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8057.6897 -8057.6897 -8125.2873 -8125.2873 261.60985 261.60985 24070.982 24070.982 -0.18601407 -0.18601407 31000 -8055.0174 -8055.0174 -8125.1069 -8125.1069 271.25371 271.25371 24044.299 24044.299 2231.0661 2231.0661 Loop time of 100.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.915 hours/ns, 9.951 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 | 99.982 | 99.982 | 99.982 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077726 | 0.077726 | 0.077726 | 0.0 | 0.08 Output | 0.0001519 | 0.0001519 | 0.0001519 | 0.0 | 0.00 Modify | 0.37536 | 0.37536 | 0.37536 | 0.0 | 0.37 Other | | 0.05794 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116144.0 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214300543307, Press = 1.79677142338143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8055.0174 -8055.0174 -8125.1069 -8125.1069 271.25371 271.25371 24044.299 24044.299 2231.0661 2231.0661 32000 -8055.0099 -8055.0099 -8126.6747 -8126.6747 277.35012 277.35012 24079.437 24079.437 -571.76345 -571.76345 Loop time of 100.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.986 hours/ns, 9.926 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 | 100.24 | 100.24 | 100.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078104 | 0.078104 | 0.078104 | 0.0 | 0.08 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.37392 | 0.37392 | 0.37392 | 0.0 | 0.37 Other | | 0.05767 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166.0 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177597100468, Press = 1.08069633094212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8055.0099 -8055.0099 -8126.6747 -8126.6747 277.35012 277.35012 24079.437 24079.437 -571.76345 -571.76345 33000 -8058.3041 -8058.3041 -8128.3591 -8128.3591 271.12018 271.12018 24069.876 24069.876 -111.91668 -111.91668 Loop time of 98.9795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.494 hours/ns, 10.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.477 | 98.477 | 98.477 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077327 | 0.077327 | 0.077327 | 0.0 | 0.08 Output | 0.00020439 | 0.00020439 | 0.00020439 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 0.37 Other | | 0.0576 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116112.0 ave 116112 max 116112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116112 Ave neighs/atom = 58.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209444133665, Press = 2.2628579112844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8058.3041 -8058.3041 -8128.3591 -8128.3591 271.12018 271.12018 24069.876 24069.876 -111.91668 -111.91668 34000 -8054.3658 -8054.3658 -8125.5242 -8125.5242 275.3904 275.3904 24066.281 24066.281 620.96027 620.96027 Loop time of 99.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.549 hours/ns, 10.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.672 | 98.672 | 98.672 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077531 | 0.077531 | 0.077531 | 0.0 | 0.08 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.36813 | 0.36813 | 0.36813 | 0.0 | 0.37 Other | | 0.057 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116100.0 ave 116100 max 116100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116100 Ave neighs/atom = 58.050000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.16957001388, Press = 1.89939969987812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8054.3658 -8054.3658 -8125.5242 -8125.5242 275.3904 275.3904 24066.281 24066.281 620.96027 620.96027 35000 -8053.2587 -8053.2587 -8124.9097 -8124.9097 277.29662 277.29662 24076.798 24076.798 -147.75533 -147.75533 Loop time of 99.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.139 | 99.139 | 99.139 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077553 | 0.077553 | 0.077553 | 0.0 | 0.08 Output | 0.00015482 | 0.00015482 | 0.00015482 | 0.0 | 0.00 Modify | 0.37162 | 0.37162 | 0.37162 | 0.0 | 0.37 Other | | 0.05729 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116134.0 ave 116134 max 116134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116134 Ave neighs/atom = 58.067000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265948177561, Press = 1.10562077394796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8053.2587 -8053.2587 -8124.9097 -8124.9097 277.29662 277.29662 24076.798 24076.798 -147.75533 -147.75533 36000 -8054.6742 -8054.6742 -8125.7987 -8125.7987 275.25924 275.25924 24085.424 24085.424 -1059.8431 -1059.8431 Loop time of 100.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.038 hours/ns, 9.907 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 | 100.43 | 100.43 | 100.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078721 | 0.078721 | 0.078721 | 0.0 | 0.08 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.37414 | 0.37414 | 0.37414 | 0.0 | 0.37 Other | | 0.05781 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287010379103, Press = 1.39913298189115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8054.6742 -8054.6742 -8125.7987 -8125.7987 275.25924 275.25924 24085.424 24085.424 -1059.8431 -1059.8431 37000 -8053.2337 -8053.2337 -8125.5568 -8125.5568 279.89803 279.89803 24073.544 24073.544 36.654838 36.654838 Loop time of 99.8234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.729 hours/ns, 10.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.314 | 99.314 | 99.314 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077928 | 0.077928 | 0.077928 | 0.0 | 0.08 Output | 0.00015236 | 0.00015236 | 0.00015236 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 0.37 Other | | 0.05742 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116146.0 ave 116146 max 116146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116146 Ave neighs/atom = 58.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361585678043, Press = 2.82439662099559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8053.2337 -8053.2337 -8125.5568 -8125.5568 279.89803 279.89803 24073.544 24073.544 36.654838 36.654838 38000 -8052.7447 -8052.7447 -8122.8445 -8122.8445 271.29371 271.29371 24044.963 24044.963 2443.3985 2443.3985 Loop time of 98.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.435 hours/ns, 10.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.267 | 98.267 | 98.267 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077432 | 0.077432 | 0.077432 | 0.0 | 0.08 Output | 0.00021635 | 0.00021635 | 0.00021635 | 0.0 | 0.00 Modify | 0.36479 | 0.36479 | 0.36479 | 0.0 | 0.37 Other | | 0.05721 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162.0 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350749699911, Press = 1.18703285685231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8052.7447 -8052.7447 -8122.8445 -8122.8445 271.29371 271.29371 24044.963 24044.963 2443.3985 2443.3985 39000 -8056.121 -8056.121 -8126.1169 -8126.1169 270.89141 270.89141 24090.084 24090.084 -1357.2324 -1357.2324 Loop time of 98.7418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.428 hours/ns, 10.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.24 | 98.24 | 98.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076989 | 0.076989 | 0.076989 | 0.0 | 0.08 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.36757 | 0.36757 | 0.36757 | 0.0 | 0.37 Other | | 0.05693 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116184.0 ave 116184 max 116184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116184 Ave neighs/atom = 58.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312743665408, Press = -0.513888133508932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8056.121 -8056.121 -8126.1169 -8126.1169 270.89141 270.89141 24090.084 24090.084 -1357.2324 -1357.2324 40000 -8055.3825 -8055.3825 -8124.4374 -8124.4374 267.24955 267.24955 24105.679 24105.679 -2372.827 -2372.827 Loop time of 99.7449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.707 hours/ns, 10.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.24 | 99.24 | 99.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077415 | 0.077415 | 0.077415 | 0.0 | 0.08 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.36959 | 0.36959 | 0.36959 | 0.0 | 0.37 Other | | 0.05737 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164.0 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309951618853, Press = 3.45261610581128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8055.3825 -8055.3825 -8124.4374 -8124.4374 267.24955 267.24955 24105.679 24105.679 -2372.827 -2372.827 41000 -8054.6264 -8054.6264 -8125.5029 -8125.5029 274.29934 274.29934 24053.705 24053.705 1575.2489 1575.2489 Loop time of 97.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.052 hours/ns, 10.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.896 | 96.896 | 96.896 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076749 | 0.076749 | 0.076749 | 0.0 | 0.08 Output | 0.00048077 | 0.00048077 | 0.00048077 | 0.0 | 0.00 Modify | 0.35961 | 0.35961 | 0.35961 | 0.0 | 0.37 Other | | 0.05592 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116140.0 ave 116140 max 116140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116140 Ave neighs/atom = 58.070000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330122589732, Press = 1.80764491272817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8054.6264 -8054.6264 -8125.5029 -8125.5029 274.29934 274.29934 24053.705 24053.705 1575.2489 1575.2489 42000 -8055.4704 -8055.4704 -8128.222 -8128.222 281.5565 281.5565 24073.858 24073.858 -322.12375 -322.12375 Loop time of 97.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.144 hours/ns, 10.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.225 | 97.225 | 97.225 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076773 | 0.076773 | 0.076773 | 0.0 | 0.08 Output | 0.00014858 | 0.00014858 | 0.00014858 | 0.0 | 0.00 Modify | 0.35981 | 0.35981 | 0.35981 | 0.0 | 0.37 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116158.0 ave 116158 max 116158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116158 Ave neighs/atom = 58.079000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285562507317, Press = 0.599583024381038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8055.4704 -8055.4704 -8128.222 -8128.222 281.5565 281.5565 24073.858 24073.858 -322.12375 -322.12375 43000 -8054.564 -8054.564 -8125.3934 -8125.3934 274.11733 274.11733 24087.559 24087.559 -1148.4713 -1148.4713 Loop time of 98.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.249 hours/ns, 10.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.598 | 97.598 | 97.598 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076922 | 0.076922 | 0.076922 | 0.0 | 0.08 Output | 0.00015639 | 0.00015639 | 0.00015639 | 0.0 | 0.00 Modify | 0.36297 | 0.36297 | 0.36297 | 0.0 | 0.37 Other | | 0.05695 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150.0 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246615960179, Press = 1.29399632434569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8054.564 -8054.564 -8125.3934 -8125.3934 274.11733 274.11733 24087.559 24087.559 -1148.4713 -1148.4713 44000 -8055.217 -8055.217 -8125.3233 -8125.3233 271.31831 271.31831 24057.783 24057.783 1086.3686 1086.3686 Loop time of 97.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.198 hours/ns, 10.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.42 | 97.42 | 97.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076337 | 0.076337 | 0.076337 | 0.0 | 0.08 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.36093 | 0.36093 | 0.36093 | 0.0 | 0.37 Other | | 0.05625 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116146.0 ave 116146 max 116146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116146 Ave neighs/atom = 58.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176083039449, Press = 2.31817835483043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8055.217 -8055.217 -8125.3233 -8125.3233 271.31831 271.31831 24057.783 24057.783 1086.3686 1086.3686 45000 -8056.9407 -8056.9407 -8125.1166 -8125.1166 263.84749 263.84749 24044.186 24044.186 2239.9407 2239.9407 Loop time of 100.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.870 hours/ns, 9.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.821 | 99.821 | 99.821 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 0.08 Output | 0.00021925 | 0.00021925 | 0.00021925 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 0.37 Other | | 0.05779 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116184.0 ave 116184 max 116184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116184 Ave neighs/atom = 58.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.153796512038, Press = -0.503703792486862 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8056.9407 -8056.9407 -8125.1166 -8125.1166 263.84749 263.84749 24044.186 24044.186 2239.9407 2239.9407 46000 -8053.1557 -8053.1557 -8124.327 -8124.327 275.44053 275.44053 24114.9 24114.9 -2925.2555 -2925.2555 Loop time of 97.6028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.111 | 97.111 | 97.111 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076389 | 0.076389 | 0.076389 | 0.0 | 0.08 Output | 0.00015635 | 0.00015635 | 0.00015635 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.37 Other | | 0.05636 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174.0 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181026794758, Press = 0.388738075696426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8053.1557 -8053.1557 -8124.327 -8124.327 275.44053 275.44053 24114.9 24114.9 -2925.2555 -2925.2555 47000 -8055.2251 -8055.2251 -8126.4445 -8126.4445 275.62649 275.62649 24073.655 24073.655 -70.792654 -70.792654 Loop time of 98.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.242 hours/ns, 10.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.58 | 97.58 | 97.58 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076059 | 0.076059 | 0.076059 | 0.0 | 0.08 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.36081 | 0.36081 | 0.36081 | 0.0 | 0.37 Other | | 0.05634 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152.0 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213366473777, Press = 2.55567428642661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8055.2251 -8055.2251 -8126.4445 -8126.4445 275.62649 275.62649 24073.655 24073.655 -70.792654 -70.792654 48000 -8052.7029 -8052.7029 -8124.9846 -8124.9846 279.73776 279.73776 24052.211 24052.211 1810.0539 1810.0539 Loop time of 98.7646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.435 hours/ns, 10.125 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 | 98.264 | 98.264 | 98.264 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076927 | 0.076927 | 0.076927 | 0.0 | 0.08 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.36692 | 0.36692 | 0.36692 | 0.0 | 0.37 Other | | 0.05713 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116160.0 ave 116160 max 116160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116160 Ave neighs/atom = 58.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275480315072, Press = 0.755776717639939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8052.7029 -8052.7029 -8124.9846 -8124.9846 279.73776 279.73776 24052.211 24052.211 1810.0539 1810.0539 49000 -8053.2281 -8053.2281 -8124.5239 -8124.5239 275.92214 275.92214 24085.286 24085.286 -753.31016 -753.31016 Loop time of 98.2913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.303 hours/ns, 10.174 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 | 97.792 | 97.792 | 97.792 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077479 | 0.077479 | 0.077479 | 0.0 | 0.08 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 0.37 Other | | 0.05693 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168.0 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.283236288044, Press = 0.585122437592257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8053.2281 -8053.2281 -8124.5239 -8124.5239 275.92214 275.92214 24085.286 24085.286 -753.31016 -753.31016 50000 -8057.5096 -8057.5096 -8126.2554 -8126.2554 266.05329 266.05329 24079.443 24079.443 -614.47295 -614.47295 Loop time of 98.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.474 hours/ns, 10.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.402 | 98.402 | 98.402 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078128 | 0.078128 | 0.078128 | 0.0 | 0.08 Output | 0.00015709 | 0.00015709 | 0.00015709 | 0.0 | 0.00 Modify | 0.36808 | 0.36808 | 0.36808 | 0.0 | 0.37 Other | | 0.05682 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150.0 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280479690617, Press = 1.52280436842284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8057.5096 -8057.5096 -8126.2554 -8126.2554 266.05329 266.05329 24079.443 24079.443 -614.47295 -614.47295 51000 -8055.2159 -8055.2159 -8125.0681 -8125.0681 270.33519 270.33519 24044.092 24044.092 2343.254 2343.254 Loop time of 98.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.339 hours/ns, 10.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.918 | 97.918 | 97.918 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077458 | 0.077458 | 0.077458 | 0.0 | 0.08 Output | 0.00015294 | 0.00015294 | 0.00015294 | 0.0 | 0.00 Modify | 0.36678 | 0.36678 | 0.36678 | 0.0 | 0.37 Other | | 0.05711 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152.0 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263407435753, Press = 1.70398000319135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8055.2159 -8055.2159 -8125.0681 -8125.0681 270.33519 270.33519 24044.092 24044.092 2343.254 2343.254 52000 -8055.1603 -8055.1603 -8126.1063 -8126.1063 274.56856 274.56856 24059.095 24059.095 1091.9543 1091.9543 Loop time of 97.9579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.211 hours/ns, 10.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.463 | 97.463 | 97.463 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076791 | 0.076791 | 0.076791 | 0.0 | 0.08 Output | 0.00015677 | 0.00015677 | 0.00015677 | 0.0 | 0.00 Modify | 0.36132 | 0.36132 | 0.36132 | 0.0 | 0.37 Other | | 0.05645 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182.0 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203819516937, Press = -0.768227418226886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8055.1603 -8055.1603 -8126.1063 -8126.1063 274.56856 274.56856 24059.095 24059.095 1091.9543 1091.9543 53000 -8054.7723 -8054.7723 -8124.4427 -8124.4427 269.63174 269.63174 24106.279 24106.279 -2343.6294 -2343.6294 Loop time of 98.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.460 hours/ns, 10.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.353 | 98.353 | 98.353 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077062 | 0.077062 | 0.077062 | 0.0 | 0.08 Output | 0.00015617 | 0.00015617 | 0.00015617 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 0.37 Other | | 0.05712 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148.0 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.171001137565, Press = 1.12355393748584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8054.7723 -8054.7723 -8124.4427 -8124.4427 269.63174 269.63174 24106.279 24106.279 -2343.6294 -2343.6294 54000 -8052.4468 -8052.4468 -8123.8796 -8123.8796 276.45205 276.45205 24069.779 24069.779 546.2536 546.2536 Loop time of 99.1859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.552 hours/ns, 10.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.683 | 98.683 | 98.683 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077368 | 0.077368 | 0.077368 | 0.0 | 0.08 Output | 0.00015989 | 0.00015989 | 0.00015989 | 0.0 | 0.00 Modify | 0.36799 | 0.36799 | 0.36799 | 0.0 | 0.37 Other | | 0.05697 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138.0 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.15033196544, Press = 1.72588399513361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8052.4468 -8052.4468 -8123.8796 -8123.8796 276.45205 276.45205 24069.779 24069.779 546.2536 546.2536 55000 -8056.3553 -8056.3553 -8124.9212 -8124.9212 265.35706 265.35706 24060.045 24060.045 1026.0916 1026.0916 Loop time of 98.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.334 hours/ns, 10.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.905 | 97.905 | 97.905 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077132 | 0.077132 | 0.077132 | 0.0 | 0.08 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.36341 | 0.36341 | 0.36341 | 0.0 | 0.37 Other | | 0.05685 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172.0 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177348377237, Press = 0.609392896915127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8056.3553 -8056.3553 -8124.9212 -8124.9212 265.35706 265.35706 24060.045 24060.045 1026.0916 1026.0916 56000 -8054.0398 -8054.0398 -8124.9767 -8124.9767 274.53303 274.53303 24099.584 24099.584 -1993.5178 -1993.5178 Loop time of 98.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.261 hours/ns, 10.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.642 | 97.642 | 97.642 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076423 | 0.076423 | 0.076423 | 0.0 | 0.08 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.36307 | 0.36307 | 0.36307 | 0.0 | 0.37 Other | | 0.057 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172.0 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19920565369, Press = 0.574044713239713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8054.0398 -8054.0398 -8124.9767 -8124.9767 274.53303 274.53303 24099.584 24099.584 -1993.5178 -1993.5178 57000 -8056.3594 -8056.3594 -8126.3456 -8126.3456 270.85387 270.85387 24074.817 24074.817 -258.7695 -258.7695 Loop time of 98.8292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.453 hours/ns, 10.118 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 | 98.329 | 98.329 | 98.329 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077594 | 0.077594 | 0.077594 | 0.0 | 0.08 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.36574 | 0.36574 | 0.36574 | 0.0 | 0.37 Other | | 0.0571 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116122.0 ave 116122 max 116122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116122 Ave neighs/atom = 58.061000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209352854898, Press = 3.73351184851165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8056.3594 -8056.3594 -8126.3456 -8126.3456 270.85387 270.85387 24074.817 24074.817 -258.7695 -258.7695 58000 -8053.8772 -8053.8772 -8124.1178 -8124.1178 271.83832 271.83832 24031.138 24031.138 3424.222 3424.222 Loop time of 98.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.319 hours/ns, 10.168 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 | 97.85 | 97.85 | 97.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076743 | 0.076743 | 0.076743 | 0.0 | 0.08 Output | 0.00015819 | 0.00015819 | 0.00015819 | 0.0 | 0.00 Modify | 0.36296 | 0.36296 | 0.36296 | 0.0 | 0.37 Other | | 0.0572 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116132.0 ave 116132 max 116132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116132 Ave neighs/atom = 58.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197482290939, Press = 0.759312074767765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8053.8772 -8053.8772 -8124.1178 -8124.1178 271.83832 271.83832 24031.138 24031.138 3424.222 3424.222 59000 -8056.7134 -8056.7134 -8125.5282 -8125.5282 266.32069 266.32069 24088.305 24088.305 -1208.8983 -1208.8983 Loop time of 99.1888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.552 hours/ns, 10.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.688 | 98.688 | 98.688 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077462 | 0.077462 | 0.077462 | 0.0 | 0.08 Output | 0.0001914 | 0.0001914 | 0.0001914 | 0.0 | 0.00 Modify | 0.36607 | 0.36607 | 0.36607 | 0.0 | 0.37 Other | | 0.05697 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166.0 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155502641197, Press = 0.330974905986569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8056.7134 -8056.7134 -8125.5282 -8125.5282 266.32069 266.32069 24088.305 24088.305 -1208.8983 -1208.8983 60000 -8053.1662 -8053.1662 -8124.3746 -8124.3746 275.58399 275.58399 24092.987 24092.987 -1155.5538 -1155.5538 Loop time of 98.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.306 hours/ns, 10.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.809 | 97.809 | 97.809 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076676 | 0.076676 | 0.076676 | 0.0 | 0.08 Output | 0.00020705 | 0.00020705 | 0.00020705 | 0.0 | 0.00 Modify | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.37 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150.0 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.158007255358, Press = 1.6358752495308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8053.1662 -8053.1662 -8124.3746 -8124.3746 275.58399 275.58399 24092.987 24092.987 -1155.5538 -1155.5538 61000 -8058.0006 -8058.0006 -8127.7527 -8127.7527 269.94791 269.94791 24050.308 24050.308 1523.1413 1523.1413 Loop time of 99.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.593 hours/ns, 10.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.83 | 98.83 | 98.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07798 | 0.07798 | 0.07798 | 0.0 | 0.08 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.36999 | 0.36999 | 0.36999 | 0.0 | 0.37 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116136.0 ave 116136 max 116136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116136 Ave neighs/atom = 58.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.130234959918, Press = 1.28318591474506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8058.0006 -8058.0006 -8127.7527 -8127.7527 269.94791 269.94791 24050.308 24050.308 1523.1413 1523.1413 62000 -8054.7066 -8054.7066 -8125.3507 -8125.3507 273.40027 273.40027 24072.687 24072.687 140.16549 140.16549 Loop time of 98.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.385 hours/ns, 10.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.086 | 98.086 | 98.086 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077601 | 0.077601 | 0.077601 | 0.0 | 0.08 Output | 0.00015742 | 0.00015742 | 0.00015742 | 0.0 | 0.00 Modify | 0.36655 | 0.36655 | 0.36655 | 0.0 | 0.37 Other | | 0.05698 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148.0 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128010252778, Press = 0.219830743582945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8054.7066 -8054.7066 -8125.3507 -8125.3507 273.40027 273.40027 24072.687 24072.687 140.16549 140.16549 63000 -8057.0045 -8057.0045 -8125.465 -8125.465 264.94887 264.94887 24097.913 24097.913 -2000.5386 -2000.5386 Loop time of 99.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.697 hours/ns, 10.029 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 | 99.206 | 99.206 | 99.206 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077842 | 0.077842 | 0.077842 | 0.0 | 0.08 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.36904 | 0.36373 | 0.0 | 0.37 Other | | 0.05709 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224.0 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267537160309, Press = 2.84736046621806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8035.9592 -8035.9592 -8115.67 -8115.67 308.4891 308.4891 24057.094 24057.094 2922.6585 2922.6585 64000 -8032.3725 -8032.3725 -8111.1727 -8111.1727 304.96504 304.96504 24129.159 24129.159 -2122.5079 -2122.5079 Loop time of 97.9405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.444 | 97.444 | 97.444 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075312 | 0.075312 | 0.075312 | 0.0 | 0.08 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36416 | 0.36416 | 0.36416 | 0.0 | 0.37 Other | | 0.05737 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240.0 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.120000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265215606905, Press = 2.53455369535771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8032.3725 -8032.3725 -8111.1727 -8111.1727 304.96504 304.96504 24129.159 24129.159 -2122.5079 -2122.5079 65000 -8034.4876 -8034.4876 -8116.2476 -8116.2476 316.41965 316.41965 24121.541 24121.541 -1984.1639 -1984.1639 Loop time of 98.6695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.408 hours/ns, 10.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.172 | 98.172 | 98.172 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075023 | 0.075023 | 0.075023 | 0.0 | 0.08 Output | 0.00015277 | 0.00015277 | 0.00015277 | 0.0 | 0.00 Modify | 0.36475 | 0.36475 | 0.36475 | 0.0 | 0.37 Other | | 0.05712 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210.0 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257477848523, Press = 0.680654642144151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8034.4876 -8034.4876 -8116.2476 -8116.2476 316.41965 316.41965 24121.541 24121.541 -1984.1639 -1984.1639 66000 -8029.2041 -8029.2041 -8110.7063 -8110.7063 315.42172 315.42172 24075.518 24075.518 2176.1547 2176.1547 Loop time of 99.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.560 hours/ns, 10.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.715 | 98.715 | 98.715 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075336 | 0.075336 | 0.075336 | 0.0 | 0.08 Output | 0.00015654 | 0.00015654 | 0.00015654 | 0.0 | 0.00 Modify | 0.36704 | 0.36704 | 0.36704 | 0.0 | 0.37 Other | | 0.05768 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262132673872, Press = 1.12541398210002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8029.2041 -8029.2041 -8110.7063 -8110.7063 315.42172 315.42172 24075.518 24075.518 2176.1547 2176.1547 67000 -8032.0906 -8032.0906 -8112.0714 -8112.0714 309.53377 309.53377 24084.482 24084.482 1340.2872 1340.2872 Loop time of 97.8897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.192 hours/ns, 10.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.394 | 97.394 | 97.394 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07516 | 0.07516 | 0.07516 | 0.0 | 0.08 Output | 0.00035796 | 0.00035796 | 0.00035796 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 0.37 Other | | 0.05774 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116268.0 ave 116268 max 116268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116268 Ave neighs/atom = 58.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265218619511, Press = 2.20532696803916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8032.0906 -8032.0906 -8112.0714 -8112.0714 309.53377 309.53377 24084.482 24084.482 1340.2872 1340.2872 68000 -8034.24 -8034.24 -8113.9363 -8113.9363 308.43297 308.43297 24101.078 24101.078 -86.057501 -86.057501 Loop time of 100.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.783 hours/ns, 9.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.514 | 99.514 | 99.514 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075995 | 0.075995 | 0.075995 | 0.0 | 0.08 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.37215 | 0.37215 | 0.37215 | 0.0 | 0.37 Other | | 0.05765 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236.0 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255922105181, Press = 1.7469365454451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8034.24 -8034.24 -8113.9363 -8113.9363 308.43297 308.43297 24101.078 24101.078 -86.057501 -86.057501 69000 -8034.7589 -8034.7589 -8115.9308 -8115.9308 314.14375 314.14375 24103.856 24103.856 -651.82738 -651.82738 Loop time of 100.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.897 hours/ns, 9.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.921 | 99.921 | 99.921 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076864 | 0.076864 | 0.076864 | 0.0 | 0.08 Output | 0.00015254 | 0.00015254 | 0.00015254 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 0.37 Other | | 0.05799 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238.0 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202571501217, Press = 1.31288213011324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8034.7589 -8034.7589 -8115.9308 -8115.9308 314.14375 314.14375 24103.856 24103.856 -651.82738 -651.82738 70000 -8031.6191 -8031.6191 -8111.914 -8111.914 310.74952 310.74952 24096.663 24096.663 342.31917 342.31917 Loop time of 99.3278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.591 hours/ns, 10.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.825 | 98.825 | 98.825 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075549 | 0.075549 | 0.075549 | 0.0 | 0.08 Output | 0.00024708 | 0.00024708 | 0.00024708 | 0.0 | 0.00 Modify | 0.36913 | 0.36913 | 0.36913 | 0.0 | 0.37 Other | | 0.05834 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216.0 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184558453094, Press = 1.26648458388004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8031.6191 -8031.6191 -8111.914 -8111.914 310.74952 310.74952 24096.663 24096.663 342.31917 342.31917 71000 -8033.3935 -8033.3935 -8114.2491 -8114.2491 312.9197 312.9197 24091.377 24091.377 568.3961 568.3961 Loop time of 100.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.867 hours/ns, 9.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.814 | 99.814 | 99.814 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076221 | 0.076221 | 0.076221 | 0.0 | 0.08 Output | 0.00021572 | 0.00021572 | 0.00021572 | 0.0 | 0.00 Modify | 0.37395 | 0.37395 | 0.37395 | 0.0 | 0.37 Other | | 0.05767 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116264.0 ave 116264 max 116264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116264 Ave neighs/atom = 58.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191029178798, Press = 1.62457759682303 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8033.3935 -8033.3935 -8114.2491 -8114.2491 312.9197 312.9197 24091.377 24091.377 568.3961 568.3961 72000 -8029.2999 -8029.2999 -8112.931 -8112.931 323.66082 323.66082 24109.34 24109.34 -676.96423 -676.96423 Loop time of 96.8377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.899 hours/ns, 10.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.348 | 96.348 | 96.348 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074853 | 0.074853 | 0.074853 | 0.0 | 0.08 Output | 0.00015936 | 0.00015936 | 0.00015936 | 0.0 | 0.00 Modify | 0.35755 | 0.35755 | 0.35755 | 0.0 | 0.37 Other | | 0.05676 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196.0 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230601523359, Press = 1.38759063494938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8029.2999 -8029.2999 -8112.931 -8112.931 323.66082 323.66082 24109.34 24109.34 -676.96423 -676.96423 73000 -8035.1408 -8035.1408 -8113.0307 -8113.0307 301.44196 301.44196 24096.311 24096.311 256.64238 256.64238 Loop time of 98.8831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.468 hours/ns, 10.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.384 | 98.384 | 98.384 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.08 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.36677 | 0.36677 | 0.36677 | 0.0 | 0.37 Other | | 0.05736 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116228.0 ave 116228 max 116228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116228 Ave neighs/atom = 58.114000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23859093913, Press = 1.03546111578341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8035.1408 -8035.1408 -8113.0307 -8113.0307 301.44196 301.44196 24096.311 24096.311 256.64238 256.64238 74000 -8033.7501 -8033.7501 -8114.103 -8114.103 310.97409 310.97409 24080.491 24080.491 1429.9076 1429.9076 Loop time of 97.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.140 hours/ns, 10.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.21 | 97.21 | 97.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075778 | 0.075778 | 0.075778 | 0.0 | 0.08 Output | 0.00015747 | 0.00015747 | 0.00015747 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 0.37 Other | | 0.05735 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 maxn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202.0 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351173767181, Press = 2.57246930599331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8040.2567 -8040.2567 -8117.9265 -8117.9265 300.59013 300.59013 24081.923 24081.923 604.06952 604.06952 75000 -8044.9577 -8044.9577 -8120.2838 -8120.2838 291.51973 291.51973 24085.219 24085.219 -80.461583 -80.461583 Loop time of 99.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.531 hours/ns, 10.090 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 | 98.606 | 98.606 | 98.606 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075834 | 0.075834 | 0.075834 | 0.0 | 0.08 Output | 0.00020026 | 0.00020026 | 0.00020026 | 0.0 | 0.00 Modify | 0.37266 | 0.37266 | 0.37266 | 0.0 | 0.38 Other | | 0.05741 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194.0 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358997402949, Press = 1.73077940415523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8044.9577 -8044.9577 -8120.2838 -8120.2838 291.51973 291.51973 24085.219 24085.219 -80.461583 -80.461583 76000 -8043.388 -8043.388 -8119.1353 -8119.1353 293.15019 293.15019 24075.455 24075.455 870.1687 870.1687 Loop time of 99.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.763 hours/ns, 10.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.44 | 99.44 | 99.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076371 | 0.076371 | 0.076371 | 0.0 | 0.08 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.37194 | 0.37194 | 0.37194 | 0.0 | 0.37 Other | | 0.0576 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349062480278, Press = 2.09161742430296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8043.388 -8043.388 -8119.1353 -8119.1353 293.15019 293.15019 24075.455 24075.455 870.1687 870.1687 77000 -8041.3638 -8041.3638 -8119.1762 -8119.1762 301.14211 301.14211 24110.285 24110.285 -1720.9923 -1720.9923 Loop time of 98.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.487 hours/ns, 10.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.455 | 98.455 | 98.455 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074659 | 0.074659 | 0.074659 | 0.0 | 0.08 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.36674 | 0.36674 | 0.36674 | 0.0 | 0.37 Other | | 0.05706 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164.0 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338370357886, Press = 1.77440993657167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8041.3638 -8041.3638 -8119.1762 -8119.1762 301.14211 301.14211 24110.285 24110.285 -1720.9923 -1720.9923 78000 -8045.0654 -8045.0654 -8120.059 -8120.059 290.23329 290.23329 24039.427 24039.427 3464.5792 3464.5792 Loop time of 98.4134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.337 hours/ns, 10.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.915 | 97.915 | 97.915 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075685 | 0.075685 | 0.075685 | 0.0 | 0.08 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.36529 | 0.36529 | 0.36529 | 0.0 | 0.37 Other | | 0.05713 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152.0 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352739875683, Press = 1.83278628226503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8045.0654 -8045.0654 -8120.059 -8120.059 290.23329 290.23329 24039.427 24039.427 3464.5792 3464.5792 79000 -8041.7093 -8041.7093 -8118.6607 -8118.6607 297.81 297.81 24126.237 24126.237 -2970.0983 -2970.0983 Loop time of 99.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.739 hours/ns, 10.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.352 | 99.352 | 99.352 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076827 | 0.076827 | 0.076827 | 0.0 | 0.08 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.37383 | 0.37383 | 0.37383 | 0.0 | 0.37 Other | | 0.05756 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116200.0 ave 116200 max 116200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116200 Ave neighs/atom = 58.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384973475244, Press = 2.20318043662206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8041.7093 -8041.7093 -8118.6607 -8118.6607 297.81 297.81 24126.237 24126.237 -2970.0983 -2970.0983 80000 -8043.2576 -8043.2576 -8119.0471 -8119.0471 293.31307 293.31307 24058.911 24058.911 2056.9505 2056.9505 Loop time of 97.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.038 hours/ns, 10.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.849 | 96.849 | 96.849 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073733 | 0.073733 | 0.073733 | 0.0 | 0.08 Output | 0.00015276 | 0.00015276 | 0.00015276 | 0.0 | 0.00 Modify | 0.35822 | 0.35822 | 0.35822 | 0.0 | 0.37 Other | | 0.05605 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174.0 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392653119122, Press = 1.47073035107366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8043.2576 -8043.2576 -8119.0471 -8119.0471 293.31307 293.31307 24058.911 24058.911 2056.9505 2056.9505 81000 -8046.9206 -8046.9206 -8120.6393 -8120.6393 285.29908 285.29908 24094.18 24094.18 -940.9789 -940.9789 Loop time of 99.9136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.754 hours/ns, 10.009 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.408 | 99.408 | 99.408 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075699 | 0.075699 | 0.075699 | 0.0 | 0.08 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.37 Other | | 0.05798 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210.0 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387250118776, Press = 2.20926436828071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8046.9206 -8046.9206 -8120.6393 -8120.6393 285.29908 285.29908 24094.18 24094.18 -940.9789 -940.9789 82000 -8042.9601 -8042.9601 -8120.2356 -8120.2356 299.06412 299.06412 24082.049 24082.049 289.34063 289.34063 Loop time of 98.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.490 hours/ns, 10.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.461 | 98.461 | 98.461 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074892 | 0.074892 | 0.074892 | 0.0 | 0.08 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.36984 | 0.36984 | 0.36984 | 0.0 | 0.37 Other | | 0.05687 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204.0 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362203590088, Press = 1.60277019077737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8042.9601 -8042.9601 -8120.2356 -8120.2356 299.06412 299.06412 24082.049 24082.049 289.34063 289.34063 83000 -8044.552 -8044.552 -8121.393 -8121.393 297.38228 297.38228 24088.625 24088.625 -509.14245 -509.14245 Loop time of 98.5217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.367 hours/ns, 10.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.02 | 98.02 | 98.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075388 | 0.075388 | 0.075388 | 0.0 | 0.08 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.36891 | 0.36891 | 0.36891 | 0.0 | 0.37 Other | | 0.05708 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363912874749, Press = 1.84574827944329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8044.552 -8044.552 -8121.393 -8121.393 297.38228 297.38228 24088.625 24088.625 -509.14245 -509.14245 84000 -8042.341 -8042.341 -8118.3724 -8118.3724 294.24953 294.24953 24088.837 24088.837 -46.626422 -46.626422 Loop time of 98.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.432 hours/ns, 10.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.255 | 98.255 | 98.255 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0752 | 0.0752 | 0.0752 | 0.0 | 0.08 Output | 0.00015133 | 0.00015133 | 0.00015133 | 0.0 | 0.00 Modify | 0.36959 | 0.36959 | 0.36959 | 0.0 | 0.37 Other | | 0.05677 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178.0 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344427368656, Press = 1.67279100075726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8042.341 -8042.341 -8118.3724 -8118.3724 294.24953 294.24953 24088.837 24088.837 -46.626422 -46.626422 85000 -8046.7169 -8046.7169 -8121.6272 -8121.6272 289.91058 289.91058 24080.925 24080.925 3.0405092 3.0405092 Loop time of 99.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.674 hours/ns, 10.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.125 | 99.125 | 99.125 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075499 | 0.075499 | 0.075499 | 0.0 | 0.08 Output | 0.00015397 | 0.00015397 | 0.00015397 | 0.0 | 0.00 Modify | 0.36956 | 0.36956 | 0.36956 | 0.0 | 0.37 Other | | 0.05713 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116186.0 ave 116186 max 116186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116186 Ave neighs/atom = 58.093000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329583563078, Press = 1.48277517684734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8046.7169 -8046.7169 -8121.6272 -8121.6272 289.91058 289.91058 24080.925 24080.925 3.0405092 3.0405092 86000 -8042.1075 -8042.1075 -8118.0135 -8118.0135 293.76409 293.76409 24084.568 24084.568 331.98302 331.98302 Loop time of 98.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.281 hours/ns, 10.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.718 | 97.718 | 97.718 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074812 | 0.074812 | 0.074812 | 0.0 | 0.08 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.36204 | 0.36204 | 0.36204 | 0.0 | 0.37 Other | | 0.05667 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194.0 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.314631621125, Press = 1.99552947137974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8042.1075 -8042.1075 -8118.0135 -8118.0135 293.76409 293.76409 24084.568 24084.568 331.98302 331.98302 87000 -8046.9848 -8046.9848 -8120.4802 -8120.4802 284.43484 284.43484 24096.305 24096.305 -1024.5772 -1024.5772 Loop time of 98.2989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.8 | 97.8 | 97.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075113 | 0.075113 | 0.075113 | 0.0 | 0.08 Output | 0.00016321 | 0.00016321 | 0.00016321 | 0.0 | 0.00 Modify | 0.36687 | 0.36687 | 0.36687 | 0.0 | 0.37 Other | | 0.0567 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116192.0 ave 116192 max 116192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116192 Ave neighs/atom = 58.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.298025029989, Press = 1.14871634694952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8046.9848 -8046.9848 -8120.4802 -8120.4802 284.43484 284.43484 24096.305 24096.305 -1024.5772 -1024.5772 88000 -8042.6204 -8042.6204 -8118.4577 -8118.4577 293.49844 293.49844 24061.009 24061.009 2057.5998 2057.5998 Loop time of 100.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.801 hours/ns, 9.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.579 | 99.579 | 99.579 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075389 | 0.075389 | 0.075389 | 0.0 | 0.08 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.37234 | 0.37234 | 0.37234 | 0.0 | 0.37 Other | | 0.05731 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168.0 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278449429877, Press = 1.96940367176936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8042.6204 -8042.6204 -8118.4577 -8118.4577 293.49844 293.49844 24061.009 24061.009 2057.5998 2057.5998 89000 -8044.4699 -8044.4699 -8119.4553 -8119.4553 290.20129 290.20129 24131.132 24131.132 -3368.8965 -3368.8965 Loop time of 99.6853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.690 hours/ns, 10.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.179 | 99.179 | 99.179 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075562 | 0.075562 | 0.075562 | 0.0 | 0.08 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.37 Other | | 0.05799 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212.0 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284301853977, Press = 1.34418062136134 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8044.4699 -8044.4699 -8119.4553 -8119.4553 290.20129 290.20129 24131.132 24131.132 -3368.8965 -3368.8965 90000 -8044.0275 -8044.0275 -8118.9541 -8118.9541 289.97339 289.97339 24041.111 24041.111 3579.9366 3579.9366 Loop time of 98.2937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.304 hours/ns, 10.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.799 | 97.799 | 97.799 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074676 | 0.074676 | 0.074676 | 0.0 | 0.08 Output | 0.00015742 | 0.00015742 | 0.00015742 | 0.0 | 0.00 Modify | 0.3632 | 0.3632 | 0.3632 | 0.0 | 0.37 Other | | 0.0567 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190.0 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278734120493, Press = 1.61631903921457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8044.0275 -8044.0275 -8118.9541 -8118.9541 289.97339 289.97339 24041.111 24041.111 3579.9366 3579.9366 91000 -8043.3076 -8043.3076 -8119.143 -8119.143 293.49078 293.49078 24103.832 24103.832 -1254.8001 -1254.8001 Loop time of 98.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.428 hours/ns, 10.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.239 | 98.239 | 98.239 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075454 | 0.075454 | 0.075454 | 0.0 | 0.08 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 0.37 Other | | 0.05675 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240.0 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.120000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.295080837696, Press = 1.46622906198301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8043.3076 -8043.3076 -8119.143 -8119.143 293.49078 293.49078 24103.832 24103.832 -1254.8001 -1254.8001 92000 -8048.1472 -8048.1472 -8121.6586 -8121.6586 284.49635 284.49635 24067.498 24067.498 1065.4045 1065.4045 Loop time of 97.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.797 | 96.797 | 96.797 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074915 | 0.074915 | 0.074915 | 0.0 | 0.08 Output | 0.00015398 | 0.00015398 | 0.00015398 | 0.0 | 0.00 Modify | 0.36029 | 0.36029 | 0.36029 | 0.0 | 0.37 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208.0 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.263296054455, Press = 1.43643818840981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8048.1472 -8048.1472 -8121.6586 -8121.6586 284.49635 284.49635 24067.498 24067.498 1065.4045 1065.4045 93000 -8043.6828 -8043.6828 -8119.5366 -8119.5366 293.56223 293.56223 24099.187 24099.187 -965.975 -965.975 Loop time of 97.7459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.152 hours/ns, 10.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.252 | 97.252 | 97.252 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.08 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.36232 | 0.36232 | 0.36232 | 0.0 | 0.37 Other | | 0.05688 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220.0 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.2580173832, Press = 1.63638937552128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8043.6828 -8043.6828 -8119.5366 -8119.5366 293.56223 293.56223 24099.187 24099.187 -965.975 -965.975 94000 -8042.4893 -8042.4893 -8118.911 -8118.911 295.76 295.76 24073.405 24073.405 1057.9866 1057.9866 Loop time of 98.2685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.297 hours/ns, 10.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.773 | 97.773 | 97.773 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074526 | 0.074526 | 0.074526 | 0.0 | 0.08 Output | 0.00015464 | 0.00015464 | 0.00015464 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 0.37 Other | | 0.05642 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172.0 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256568512291, Press = 0.805144863229671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8042.4893 -8042.4893 -8118.911 -8118.911 295.76 295.76 24073.405 24073.405 1057.9866 1057.9866 95000 -8042.5069 -8042.5069 -8117.6556 -8117.6556 290.83312 290.83312 24090.549 24090.549 -59.072383 -59.072383 Loop time of 96.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.391 | 96.391 | 96.391 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073621 | 0.073621 | 0.073621 | 0.0 | 0.08 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.3552 | 0.3552 | 0.3552 | 0.0 | 0.37 Other | | 0.05606 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222.0 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.288166371015, Press = 2.32810808413703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8042.5069 -8042.5069 -8117.6556 -8117.6556 290.83312 290.83312 24090.549 24090.549 -59.072383 -59.072383 96000 -8047.8263 -8047.8263 -8121.6751 -8121.6751 285.80234 285.80234 24085.406 24085.406 -272.55978 -272.55978 Loop time of 98.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.342 hours/ns, 10.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.936 | 97.936 | 97.936 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074318 | 0.074318 | 0.074318 | 0.0 | 0.08 Output | 0.00016111 | 0.00016111 | 0.00016111 | 0.0 | 0.00 Modify | 0.36373 | 0.36373 | 0.36373 | 0.0 | 0.37 Other | | 0.05661 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246.0 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270630371316, Press = 0.728740616039884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8047.8263 -8047.8263 -8121.6751 -8121.6751 285.80234 285.80234 24085.406 24085.406 -272.55978 -272.55978 97000 -8042.6642 -8042.6642 -8118.2602 -8118.2602 292.56417 292.56417 24078.926 24078.926 738.69461 738.69461 Loop time of 97.4923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.081 hours/ns, 10.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97 | 97 | 97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074397 | 0.074397 | 0.074397 | 0.0 | 0.08 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.36118 | 0.36118 | 0.36118 | 0.0 | 0.37 Other | | 0.05682 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162.0 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255817229215, Press = 2.09255561270839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8042.6642 -8042.6642 -8118.2602 -8118.2602 292.56417 292.56417 24078.926 24078.926 738.69461 738.69461 98000 -8039.6054 -8039.6054 -8118.9532 -8118.9532 307.08408 307.08408 24102.15 24102.15 -977.25122 -977.25122 Loop time of 97.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.084 hours/ns, 10.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.01 | 97.01 | 97.01 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07382 | 0.07382 | 0.07382 | 0.0 | 0.08 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.36061 | 0.36061 | 0.36061 | 0.0 | 0.37 Other | | 0.05594 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246.0 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267431002518, Press = 1.02770455183285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8039.6054 -8039.6054 -8118.9532 -8118.9532 307.08408 307.08408 24102.15 24102.15 -977.25122 -977.25122 99000 -8044.5091 -8044.5091 -8120.3343 -8120.3343 293.45156 293.45156 24078.693 24078.693 491.31563 491.31563 Loop time of 99.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.589 hours/ns, 10.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.816 | 98.816 | 98.816 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075792 | 0.075792 | 0.075792 | 0.0 | 0.08 Output | 0.00021268 | 0.00021268 | 0.00021268 | 0.0 | 0.00 Modify | 0.37117 | 0.37117 | 0.37117 | 0.0 | 0.37 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196.0 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28234793601, Press = 1.58470516953471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8044.5091 -8044.5091 -8120.3343 -8120.3343 293.45156 293.45156 24078.693 24078.693 491.31563 491.31563 100000 -8046.3651 -8046.3651 -8120.3481 -8120.3481 286.32167 286.32167 24091.191 24091.191 -545.10363 -545.10363 Loop time of 96.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.911 hours/ns, 10.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.388 | 96.388 | 96.388 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073798 | 0.073798 | 0.073798 | 0.0 | 0.08 Output | 0.00015085 | 0.00015085 | 0.00015085 | 0.0 | 0.00 Modify | 0.35989 | 0.35989 | 0.35989 | 0.0 | 0.37 Other | | 0.05594 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208.0 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286398358874, Press = 1.18874447002312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8046.3651 -8046.3651 -8120.3481 -8120.3481 286.32167 286.32167 24091.191 24091.191 -545.10363 -545.10363 101000 -8044.3382 -8044.3382 -8119.1633 -8119.1633 289.5808 289.5808 24073.48 24073.48 933.13456 933.13456 Loop time of 97.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.110 hours/ns, 10.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.103 | 97.103 | 97.103 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074599 | 0.074599 | 0.074599 | 0.0 | 0.08 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.36389 | 0.36389 | 0.36389 | 0.0 | 0.37 Other | | 0.05622 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208.0 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252156865725, Press = 1.290543695717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8044.3382 -8044.3382 -8119.1633 -8119.1633 289.5808 289.5808 24073.48 24073.48 933.13456 933.13456 102000 -8044.8982 -8044.8982 -8119.4048 -8119.4048 288.34839 288.34839 24116.318 24116.318 -2330.1411 -2330.1411 Loop time of 97.4748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.076 hours/ns, 10.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.98 | 96.98 | 96.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075026 | 0.075026 | 0.075026 | 0.0 | 0.08 Output | 0.00015655 | 0.00015655 | 0.00015655 | 0.0 | 0.00 Modify | 0.36279 | 0.36279 | 0.36279 | 0.0 | 0.37 Other | | 0.05672 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202.0 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.249685919782, Press = 1.25393631652644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8044.8982 -8044.8982 -8119.4048 -8119.4048 288.34839 288.34839 24116.318 24116.318 -2330.1411 -2330.1411 103000 -8044.3576 -8044.3576 -8120.0065 -8120.0065 292.7692 292.7692 24052.973 24052.973 2644.7579 2644.7579 Loop time of 98.0551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.238 hours/ns, 10.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.556 | 97.556 | 97.556 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074897 | 0.074897 | 0.074897 | 0.0 | 0.08 Output | 0.00015125 | 0.00015125 | 0.00015125 | 0.0 | 0.00 Modify | 0.3672 | 0.3672 | 0.3672 | 0.0 | 0.37 Other | | 0.05701 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172.0 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.227430635059, Press = 1.16291881602203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8044.3576 -8044.3576 -8120.0065 -8120.0065 292.7692 292.7692 24052.973 24052.973 2644.7579 2644.7579 104000 -8046.3846 -8046.3846 -8121.3996 -8121.3996 290.31589 290.31589 24115.978 24115.978 -2446.3183 -2446.3183 Loop time of 97.0926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.970 hours/ns, 10.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.601 | 96.601 | 96.601 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074203 | 0.074203 | 0.074203 | 0.0 | 0.08 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.36021 | 0.36021 | 0.36021 | 0.0 | 0.37 Other | | 0.05663 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116218.0 ave 116218 max 116218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116218 Ave neighs/atom = 58.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218302660317, Press = 1.41165052293438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8046.3846 -8046.3846 -8121.3996 -8121.3996 290.31589 290.31589 24115.978 24115.978 -2446.3183 -2446.3183 105000 -8043.4699 -8043.4699 -8119.8859 -8119.8859 295.7376 295.7376 24056.338 24056.338 2316.9997 2316.9997 Loop time of 97.7729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.159 hours/ns, 10.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.276 | 97.276 | 97.276 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075242 | 0.075242 | 0.075242 | 0.0 | 0.08 Output | 0.00015528 | 0.00015528 | 0.00015528 | 0.0 | 0.00 Modify | 0.36447 | 0.36447 | 0.36447 | 0.0 | 0.37 Other | | 0.05691 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170.0 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188326376682, Press = 0.916088660656584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8043.4699 -8043.4699 -8119.8859 -8119.8859 295.7376 295.7376 24056.338 24056.338 2316.9997 2316.9997 106000 -8046.9532 -8046.9532 -8121.5265 -8121.5265 288.60618 288.60618 24093.471 24093.471 -832.88312 -832.88312 Loop time of 97.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.119 hours/ns, 10.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.132 | 97.132 | 97.132 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074964 | 0.074964 | 0.074964 | 0.0 | 0.08 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.36271 | 0.36271 | 0.36271 | 0.0 | 0.37 Other | | 0.05685 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220.0 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173347541418, Press = 1.54084373089048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8046.9532 -8046.9532 -8121.5265 -8121.5265 288.60618 288.60618 24093.471 24093.471 -832.88312 -832.88312 107000 -8042.037 -8042.037 -8118.1264 -8118.1264 294.47367 294.47367 24086.839 24086.839 141.44297 141.44297 Loop time of 96.8851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.913 hours/ns, 10.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.395 | 96.395 | 96.395 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074144 | 0.074144 | 0.074144 | 0.0 | 0.08 Output | 0.00015191 | 0.00015191 | 0.00015191 | 0.0 | 0.00 Modify | 0.35982 | 0.35982 | 0.35982 | 0.0 | 0.37 Other | | 0.05612 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166.0 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157307473979, Press = 1.07720122848786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8042.037 -8042.037 -8118.1264 -8118.1264 294.47367 294.47367 24086.839 24086.839 141.44297 141.44297 108000 -8040.9359 -8040.9359 -8119.5942 -8119.5942 304.4158 304.4158 24088.389 24088.389 17.538124 17.538124 Loop time of 97.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.165 hours/ns, 10.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.302 | 97.302 | 97.302 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07462 | 0.07462 | 0.07462 | 0.0 | 0.08 Output | 0.00019975 | 0.00019975 | 0.00019975 | 0.0 | 0.00 Modify | 0.36145 | 0.36145 | 0.36145 | 0.0 | 0.37 Other | | 0.05652 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188.0 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157893619827, Press = 1.24347217126999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8040.9359 -8040.9359 -8119.5942 -8119.5942 304.4158 304.4158 24088.389 24088.389 17.538124 17.538124 109000 -8043.9986 -8043.9986 -8117.821 -8117.821 285.70037 285.70037 24094.02 24094.02 -330.05941 -330.05941 Loop time of 98.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 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 | 97.665 | 97.665 | 97.665 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07496 | 0.07496 | 0.07496 | 0.0 | 0.08 Output | 0.00019285 | 0.00019285 | 0.00019285 | 0.0 | 0.00 Modify | 0.36411 | 0.36411 | 0.36411 | 0.0 | 0.37 Other | | 0.05678 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174.0 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.183883666129, Press = 1.16725188354083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8043.9986 -8043.9986 -8117.821 -8117.821 285.70037 285.70037 24094.02 24094.02 -330.05941 -330.05941 110000 -8042.6383 -8042.6383 -8118.3091 -8118.3091 292.85404 292.85404 24077.703 24077.703 1000.0444 1000.0444 Loop time of 96.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.853 hours/ns, 10.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.182 | 96.182 | 96.182 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073962 | 0.073962 | 0.073962 | 0.0 | 0.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.3573 | 0.3573 | 0.3573 | 0.0 | 0.37 Other | | 0.05646 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196.0 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186927457151, Press = 1.07025074242845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8042.6383 -8042.6383 -8118.3091 -8118.3091 292.85404 292.85404 24077.703 24077.703 1000.0444 1000.0444 111000 -8041.774 -8041.774 -8118.4623 -8118.4623 296.79158 296.79158 24104.572 24104.572 -1084.0386 -1084.0386 Loop time of 97.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.209 hours/ns, 10.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.455 | 97.455 | 97.455 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075116 | 0.075116 | 0.075116 | 0.0 | 0.08 Output | 0.00015367 | 0.00015367 | 0.00015367 | 0.0 | 0.00 Modify | 0.36314 | 0.36314 | 0.36314 | 0.0 | 0.37 Other | | 0.0569 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116198.0 ave 116198 max 116198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116198 Ave neighs/atom = 58.099000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214612570999, Press = 1.16961683251319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8041.774 -8041.774 -8118.4623 -8118.4623 296.79158 296.79158 24104.572 24104.572 -1084.0386 -1084.0386 112000 -8044.9015 -8044.9015 -8121.4899 -8121.4899 296.40476 296.40476 24064.713 24064.713 1504.9347 1504.9347 Loop time of 98.0259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.229 hours/ns, 10.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.534 | 97.534 | 97.534 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074172 | 0.074172 | 0.074172 | 0.0 | 0.08 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 0.37 Other | | 0.05609 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174.0 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.22578114961, Press = 0.838158092378294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8044.9015 -8044.9015 -8121.4899 -8121.4899 296.40476 296.40476 24064.713 24064.713 1504.9347 1504.9347 113000 -8045.8239 -8045.8239 -8119.5395 -8119.5395 285.28687 285.28687 24118.009 24118.009 -2471.3166 -2471.3166 Loop time of 98.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.275 hours/ns, 10.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.695 | 97.695 | 97.695 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07548 | 0.07548 | 0.07548 | 0.0 | 0.08 Output | 0.00019802 | 0.00019802 | 0.00019802 | 0.0 | 0.00 Modify | 0.36285 | 0.36285 | 0.36285 | 0.0 | 0.37 Other | | 0.05721 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202.0 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237758020542, Press = 1.47036217360692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8045.8239 -8045.8239 -8119.5395 -8119.5395 285.28687 285.28687 24118.009 24118.009 -2471.3166 -2471.3166 114000 -8045.1625 -8045.1625 -8119.6657 -8119.6657 288.33529 288.33529 24062.768 24062.768 1849.9518 1849.9518 Loop time of 98.0116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.225 hours/ns, 10.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.518 | 97.518 | 97.518 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074859 | 0.074859 | 0.074859 | 0.0 | 0.08 Output | 0.00015827 | 0.00015827 | 0.00015827 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 0.37 Other | | 0.05612 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148.0 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217524922599, Press = 0.571071745302828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8045.1625 -8045.1625 -8119.6657 -8119.6657 288.33529 288.33529 24062.768 24062.768 1849.9518 1849.9518 115000 -8044.0636 -8044.0636 -8119.1582 -8119.1582 290.62398 290.62398 24097.663 24097.663 -746.6303 -746.6303 Loop time of 97.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.056 hours/ns, 10.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.912 | 96.912 | 96.912 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074607 | 0.074607 | 0.074607 | 0.0 | 0.08 Output | 0.00015629 | 0.00015629 | 0.00015629 | 0.0 | 0.00 Modify | 0.3589 | 0.3589 | 0.3589 | 0.0 | 0.37 Other | | 0.05609 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214.0 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207259573729, Press = 1.33388663996857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8044.0636 -8044.0636 -8119.1582 -8119.1582 290.62398 290.62398 24097.663 24097.663 -746.6303 -746.6303 116000 -8043.6802 -8043.6802 -8119.2622 -8119.2622 292.51021 292.51021 24081.003 24081.003 585.69254 585.69254 Loop time of 97.7529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.154 hours/ns, 10.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.258 | 97.258 | 97.258 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074805 | 0.074805 | 0.074805 | 0.0 | 0.08 Output | 0.00019262 | 0.00019262 | 0.00019262 | 0.0 | 0.00 Modify | 0.36166 | 0.36166 | 0.36166 | 0.0 | 0.37 Other | | 0.05803 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238.0 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20440387851, Press = 0.89392139077117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8043.6802 -8043.6802 -8119.2622 -8119.2622 292.51021 292.51021 24081.003 24081.003 585.69254 585.69254 117000 -8044.349 -8044.349 -8118.7191 -8118.7191 287.82016 287.82016 24089.11 24089.11 -135.5075 -135.5075 Loop time of 98.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.470 hours/ns, 10.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.389 | 98.389 | 98.389 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075738 | 0.075738 | 0.075738 | 0.0 | 0.08 Output | 0.00015274 | 0.00015274 | 0.00015274 | 0.0 | 0.00 Modify | 0.36858 | 0.36858 | 0.36858 | 0.0 | 0.37 Other | | 0.05703 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188.0 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229816671248, Press = 1.09443699892544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8044.349 -8044.349 -8118.7191 -8118.7191 287.82016 287.82016 24089.11 24089.11 -135.5075 -135.5075 118000 -8042.0282 -8042.0282 -8119.9241 -8119.9241 301.46507 301.46507 24093.564 24093.564 -401.74598 -401.74598 Loop time of 98.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.248 hours/ns, 10.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.597 | 97.597 | 97.597 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074972 | 0.074972 | 0.074972 | 0.0 | 0.08 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.36302 | 0.36302 | 0.36302 | 0.0 | 0.37 Other | | 0.05651 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204.0 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.227568566274, Press = 0.883084475461851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8042.0282 -8042.0282 -8119.9241 -8119.9241 301.46507 301.46507 24093.564 24093.564 -401.74598 -401.74598 119000 -8047.4919 -8047.4919 -8121.1586 -8121.1586 285.09801 285.09801 24072.078 24072.078 953.24262 953.24262 Loop time of 97.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.210 hours/ns, 10.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.459 | 97.459 | 97.459 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074718 | 0.074718 | 0.074718 | 0.0 | 0.08 Output | 0.00044957 | 0.00044957 | 0.00044957 | 0.0 | 0.00 Modify | 0.36441 | 0.36441 | 0.36441 | 0.0 | 0.37 Other | | 0.05732 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945.00 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176.0 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202817703456, Press = 1.1651500921427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8047.4919 -8047.4919 -8121.1586 -8121.1586 285.09801 285.09801 24072.078 24072.078 953.24262 953.24262 120000 -8042.9664 -8042.9664 -8118.3972 -8118.3972 291.92518 291.92518 24100.81 24100.81 -831.17336 -831.17336 Loop time of 97.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.995 hours/ns, 10.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.688 | 96.688 | 96.688 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074622 | 0.074622 | 0.074622 | 0.0 | 0.08 Output | 0.00015635 | 0.00015635 | 0.00015635 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.37 Other | | 0.05665 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212.0 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198808316352, Press = 0.853927627941689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8042.9664 -8042.9664 -8118.3972 -8118.3972 291.92518 291.92518 24100.81 24100.81 -831.17336 -831.17336 121000 -8046.2289 -8046.2289 -8121.4153 -8121.4153 290.97937 290.97937 24063.678 24063.678 1597.411 1597.411 Loop time of 97.9015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.195 hours/ns, 10.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.406 | 97.406 | 97.406 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075192 | 0.075192 | 0.075192 | 0.0 | 0.08 Output | 0.00015919 | 0.00015919 | 0.00015919 | 0.0 | 0.00 Modify | 0.36401 | 0.36401 | 0.36401 | 0.0 | 0.37 Other | | 0.05657 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190.0 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18062968871, Press = 0.99454133139791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8046.2289 -8046.2289 -8121.4153 -8121.4153 290.97937 290.97937 24063.678 24063.678 1597.411 1597.411 122000 -8042.0954 -8042.0954 -8117.0436 -8117.0436 290.05714 290.05714 24121.797 24121.797 -2348.9235 -2348.9235 Loop time of 97.4956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.082 hours/ns, 10.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.004 | 97.004 | 97.004 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074269 | 0.074269 | 0.074269 | 0.0 | 0.08 Output | 0.00015936 | 0.00015936 | 0.00015936 | 0.0 | 0.00 Modify | 0.35999 | 0.35999 | 0.35999 | 0.0 | 0.37 Other | | 0.05704 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230.0 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169768547251, Press = 0.953034835614432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8042.0954 -8042.0954 -8117.0436 -8117.0436 290.05714 290.05714 24121.797 24121.797 -2348.9235 -2348.9235 123000 -8044.3716 -8044.3716 -8120.5683 -8120.5683 294.88898 294.88898 24049.102 24049.102 2917.3016 2917.3016 Loop time of 97.2058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.002 hours/ns, 10.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.711 | 96.711 | 96.711 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074762 | 0.074762 | 0.074762 | 0.0 | 0.08 Output | 0.00019176 | 0.00019176 | 0.00019176 | 0.0 | 0.00 Modify | 0.36254 | 0.36254 | 0.36254 | 0.0 | 0.37 Other | | 0.05698 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196.0 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167664308417, Press = 0.668924654795568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8044.3716 -8044.3716 -8120.5683 -8120.5683 294.88898 294.88898 24049.102 24049.102 2917.3016 2917.3016 124000 -8042.2654 -8042.2654 -8119.9979 -8119.9979 300.8326 300.8326 24119.4 24119.4 -2292.5613 -2292.5613 Loop time of 96.7849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.885 hours/ns, 10.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.297 | 96.297 | 96.297 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074354 | 0.074354 | 0.074354 | 0.0 | 0.08 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 0.37 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234.0 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165464809146, Press = 1.26900411623357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8042.2654 -8042.2654 -8119.9979 -8119.9979 300.8326 300.8326 24119.4 24119.4 -2292.5613 -2292.5613 125000 -8044.859 -8044.859 -8117.8593 -8117.8593 282.51875 282.51875 24067.788 24067.788 1676.2604 1676.2604 Loop time of 98.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.241 hours/ns, 10.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.569 | 97.569 | 97.569 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075234 | 0.075234 | 0.075234 | 0.0 | 0.08 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.36727 | 0.36727 | 0.36727 | 0.0 | 0.37 Other | | 0.05684 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152.0 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.185876904033, Press = 0.719598951151177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8044.859 -8044.859 -8117.8593 -8117.8593 282.51875 282.51875 24067.788 24067.788 1676.2604 1676.2604 126000 -8041.1483 -8041.1483 -8118.549 -8118.549 299.54877 299.54877 24107.179 24107.179 -1289.9864 -1289.9864 Loop time of 98.6852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.413 hours/ns, 10.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.185 | 98.185 | 98.185 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07537 | 0.07537 | 0.07537 | 0.0 | 0.08 Output | 0.00015429 | 0.00015429 | 0.00015429 | 0.0 | 0.00 Modify | 0.36768 | 0.36768 | 0.36768 | 0.0 | 0.37 Other | | 0.05677 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204.0 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186971398691, Press = 1.16466852292464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8041.1483 -8041.1483 -8118.549 -8118.549 299.54877 299.54877 24107.179 24107.179 -1289.9864 -1289.9864 127000 -8044.4776 -8044.4776 -8119.8059 -8119.8059 291.52862 291.52862 24077.923 24077.923 676.45435 676.45435 Loop time of 96.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.934 hours/ns, 10.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.471 | 96.471 | 96.471 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074823 | 0.074823 | 0.074823 | 0.0 | 0.08 Output | 0.00015782 | 0.00015782 | 0.00015782 | 0.0 | 0.00 Modify | 0.35783 | 0.35783 | 0.35783 | 0.0 | 0.37 Other | | 0.05659 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190.0 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195202441964, Press = 0.550038146612975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8044.4776 -8044.4776 -8119.8059 -8119.8059 291.52862 291.52862 24077.923 24077.923 676.45435 676.45435 128000 -8041.9588 -8041.9588 -8118.5374 -8118.5374 296.36715 296.36715 24096.456 24096.456 -573.10914 -573.10914 Loop time of 96.8764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.388 | 96.388 | 96.388 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073875 | 0.073875 | 0.073875 | 0.0 | 0.08 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.35797 | 0.35797 | 0.35797 | 0.0 | 0.37 Other | | 0.056 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206.0 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206990542747, Press = 1.44921143823373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8041.9588 -8041.9588 -8118.5374 -8118.5374 296.36715 296.36715 24096.456 24096.456 -573.10914 -573.10914 129000 -8044.1491 -8044.1491 -8119.9156 -8119.9156 293.22441 293.22441 24099.72 24099.72 -836.2712 -836.2712 Loop time of 97.7347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.149 hours/ns, 10.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.24 | 97.24 | 97.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075364 | 0.075364 | 0.075364 | 0.0 | 0.08 Output | 0.00019179 | 0.00019179 | 0.00019179 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 0.37 Other | | 0.05712 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943.00 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174.0 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087000 Neighbor list builds = 0 Dangerous builds = 0 24086.3355757338 LAMMPS calculation completed