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 = 0.003 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_150993986463_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 3845.1702 3845.1702 1000 -8019.8942 -8019.8942 -8110.0246 -8110.0246 348.81407 348.81407 24073.187 24073.187 3113.907 3113.907 Loop time of 104.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.038 hours/ns, 9.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.02 | 104.02 | 104.02 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099527 | 0.099527 | 0.099527 | 0.0 | 0.10 Output | 0.00023176 | 0.00023176 | 0.00023176 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.35 Other | | 0.06122 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 109.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.287 hours/ns, 9.171 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 | 108.5 | 108.5 | 108.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.09 Output | 0.00019027 | 0.00019027 | 0.00019027 | 0.0 | 0.00 Modify | 0.36839 | 0.36839 | 0.36839 | 0.0 | 0.34 Other | | 0.06216 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 1520.0241 1520.0241 Loop time of 114.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.933 hours/ns, 8.699 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 | 114.4 | 114.4 | 114.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.09 Output | 0.00023971 | 0.00023971 | 0.00023971 | 0.0 | 0.00 Modify | 0.39307 | 0.39307 | 0.39307 | 0.0 | 0.34 Other | | 0.06385 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8033.4728 -8033.4728 -8111.9074 -8111.9074 303.55003 303.55003 24104.445 24104.445 -354.90808 -354.90808 4000 -8032.231 -8032.231 -8115.0644 -8115.0644 320.57394 320.57394 24071.012 24071.012 1979.3964 1979.3964 Loop time of 115.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.054 hours/ns, 8.666 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 | 114.82 | 114.82 | 114.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.09 Output | 0.0002373 | 0.0002373 | 0.0002373 | 0.0 | 0.00 Modify | 0.39749 | 0.39749 | 0.39749 | 0.0 | 0.34 Other | | 0.06383 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8032.231 -8032.231 -8115.0644 -8115.0644 320.57394 320.57394 24071.012 24071.012 1979.3964 1979.3964 5000 -8033.9861 -8033.9861 -8114.1873 -8114.1873 310.38709 310.38709 24080.433 24080.433 1502.5626 1502.5626 Loop time of 115.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.945 hours/ns, 8.695 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 | 114.43 | 114.43 | 114.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.09 Output | 0.00021258 | 0.00021258 | 0.00021258 | 0.0 | 0.00 Modify | 0.40136 | 0.40136 | 0.40136 | 0.0 | 0.35 Other | | 0.06433 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.505877234437, Press = 2108.16126467697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8033.9861 -8033.9861 -8114.1873 -8114.1873 310.38709 310.38709 24080.433 24080.433 1502.5626 1502.5626 6000 -8031.9152 -8031.9152 -8113.6606 -8113.6606 316.36348 316.36348 24138.155 24138.155 -2982.8728 -2982.8728 Loop time of 113.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.586 hours/ns, 8.794 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 | 113.13 | 113.13 | 113.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.09 Output | 0.00019532 | 0.00019532 | 0.00019532 | 0.0 | 0.00 Modify | 0.41287 | 0.41287 | 0.41287 | 0.0 | 0.36 Other | | 0.06395 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.328116538341, Press = 91.2940866791823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8031.9152 -8031.9152 -8113.6606 -8113.6606 316.36348 316.36348 24138.155 24138.155 -2982.8728 -2982.8728 7000 -8036.7364 -8036.7364 -8116.0932 -8116.0932 307.11914 307.11914 24100.523 24100.523 -562.04398 -562.04398 Loop time of 112.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.128 hours/ns, 8.924 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 | 111.49 | 111.49 | 111.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.09 Output | 0.00015559 | 0.00015559 | 0.00015559 | 0.0 | 0.00 Modify | 0.40319 | 0.40319 | 0.40319 | 0.0 | 0.36 Other | | 0.06324 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.819936744632, Press = 9.26497414712279 Neighbor list info ... update every 1eps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 328.74954 328.74954 24105.931 24105.931 109.65554 109.65554 8000 -8020.4706 -8020.4706 -8106.1401 -8106.1401 331.54987 331.54987 24118.592 24118.592 -376.91251 -376.91251 Loop time of 115.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.145 hours/ns, 8.642 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 | 115.13 | 115.13 | 115.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.09 Output | 0.00033255 | 0.00033255 | 0.00033255 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.36 Other | | 0.064 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.945534051158, Press = 19.9781285178751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 -376.91251 -376.91251 9000 -8025.1243 -8025.1243 -8110.0942 -8110.0942 328.84224 328.84224 24117.376 24117.376 -742.49098 -742.49098 Loop time of 115.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.991 hours/ns, 8.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.58 | 114.58 | 114.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.09 Output | 0.00015344 | 0.00015344 | 0.00015344 | 0.0 | 0.00 Modify | 0.41795 | 0.41795 | 0.41795 | 0.0 | 0.36 Other | | 0.06391 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.654412325077, Press = 9.95145039210945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 328.84224 328.84224 24117.376 24117.376 -742.49098 -742.49098 10000 -8021.2526 -8021.2526 -8105.5888 -8105.5888 326.38949 326.38949 24137.342 24137.342 -1913.0618 -1913.0618 Loop time of 114.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.719 hours/ns, 8.758 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 | 113.6 | 113.6 | 113.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.09 Output | 0.00015305 | 0.00015305 | 0.00015305 | 0.0 | 0.00 Modify | 0.41517 | 0.41517 | 0.41517 | 0.0 | 0.36 Other | | 0.06351 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.89996901183, Press = 7.42555721392664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 326.38949 326.38949 24137.342 24137.342 -1913.0618 -1913.0618 11000 -8020.2196 -8020.2196 -8108.8871 -8108.8871 343.15253 343.15253 24147.61 24147.61 -2764.3172 -2764.3172 Loop time of 115.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.139 hours/ns, 8.643 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 | 115.11 | 115.11 | 115.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.09 Output | 0.00021394 | 0.00021394 | 0.00021394 | 0.0 | 0.00 Modify | 0.41712 | 0.41712 | 0.41712 | 0.0 | 0.36 Other | | 0.06432 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.304500201515, Press = 2.42979585868177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 343.15253 343.15253 24147.61 24147.61 -2764.3172 -2764.3172 12000 -8021.079 -8021.079 -8107.4848 -8107.4848 334.39945 334.39945 24142.361 24142.361 -2262.6373 -2262.6373 Loop time of 112.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.243 hours/ns, 8.891 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 | 111.9 | 111.9 | 111.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.09 Output | 0.00019337 | 0.00019337 | 0.00019337 | 0.0 | 0.00 Modify | 0.40548 | 0.40548 | 0.40548 | 0.0 | 0.36 Other | | 0.06282 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946247147713, Press = -3.73799138160159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 334.39945 334.39945 24142.361 24142.361 -2262.6373 -2262.6373 13000 -8021.7805 -8021.7805 -8106.4969 -8106.4969 327.86093 327.86093 24155.199 24155.199 -3248.4439 -3248.4439 Loop time of 110.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.833 hours/ns, 9.009 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 | 110.43 | 110.43 | 110.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.09 Output | 0.00015175 | 0.00015175 | 0.00015175 | 0.0 | 0.00 Modify | 0.39626 | 0.39626 | 0.39626 | 0.0 | 0.36 Other | | 0.06298 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923789946914, Press = -9.1279493925821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 -8106.4969 -8106.4969 327.86093 327.86093 24155.199 24155.199 -3248.4439 -3248.4439 14000 -8020.9971 -8020.9971 -8107.7488 -8107.7488 335.73807 335.73807 24151.382 24151.382 -3002.6452 -3002.6452 Loop time of 110.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.733 hours/ns, 9.039 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 | 110.08 | 110.08 | 110.08 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.09 Output | 0.00024171 | 0.00024171 | 0.00024171 | 0.0 | 0.00 Modify | 0.39682 | 0.39682 | 0.39682 | 0.0 | 0.36 Other | | 0.06237 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74448571354, Press = -10.7540500748198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 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 335.73807 335.73807 24151.382 24151.382 -3002.6452 -3002.6452 15000 -8022.7224 -8022.7224 -8109.456 -8109.456 335.66812 335.66812 24117.143 24117.143 -594.98198 -594.98198 Loop time of 111.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.0161 hours/ns, 9.057 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 | 109.85 | 109.85 | 109.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.09 Output | 0.00015269 | 0.00015269 | 0.00015269 | 0.0 | 0.00 Modify | 0.39646 | 0.39646 | 0.39646 | 0.0 | 0.36 Other | | 0.06245 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602095413784, Press = 4.88470744074263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8031.5912 -8031.5912 -8112.251 -8112.251 312.16185 312.16185 24087.267 24087.267 1100.1587 1100.1587 16000 -8035.8265 -8035.8265 -8115.8709 -8115.8709 309.78016 309.78016 24029.63 24029.63 5022.6405 5022.6405 Loop time of 115.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.109 hours/ns, 8.651 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 | 115 | 115 | 115 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.09 Output | 0.00019865 | 0.00019865 | 0.00019865 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 0.36 Other | | 0.06448 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127964.0 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.544546825932, Press = 15.7774162373622 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8035.8265 -8035.8265 -8115.8709 -8115.8709 309.78016 309.78016 24029.63 24029.63 5022.6405 5022.6405 17000 -8033.5414 -8033.5414 -8114.9964 -8114.9964 315.2393 315.2393 24124.108 24124.108 -2034.7306 -2034.7306 Loop time of 111.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.049 hours/ns, 8.946 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 | 111.21 | 111.21 | 111.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.09 Output | 0.00015241 | 0.00015241 | 0.00015241 | 0.0 | 0.00 Modify | 0.39914 | 0.39914 | 0.39914 | 0.0 | 0.36 Other | | 0.06293 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.340349768781, Press = 13.0004051848193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8033.5414 -8033.5414 -8114.9964 -8114.9964 315.2393 315.2393 24124.108 24124.108 -2034.7306 -2034.7306 18000 -8032.6128 -8032.6128 -8112.8953 -8112.8953 310.70164 310.70164 24122.994 24122.994 -1753.5896 -1753.5896 Loop time of 113.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.515 hours/ns, 8.814 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 | 112.88 | 112.88 | 112.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.09 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.40867 | 0.40867 | 0.40867 | 0.0 | 0.36 Other | | 0.06347 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.456177813605, Press = 3.40215534485741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal rent step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8056.6118 -8056.6118 -8126.2145 -8126.2145 269.36979 269.36979 24094.405 24094.405 -1732.6265 -1732.6265 19000 -8054.4748 -8054.4748 -8124.7703 -8124.7703 272.0509 272.0509 24090.275 24090.275 -1164.1232 -1164.1232 Loop time of 113.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.546 hours/ns, 8.806 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 | 112.99 | 112.99 | 112.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 0.09 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.40883 | 0.40883 | 0.40883 | 0.0 | 0.36 Other | | 0.06339 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.738902838846, Press = 6.19550679382084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8054.4748 -8054.4748 -8124.7703 -8124.7703 272.0509 272.0509 24090.275 24090.275 -1164.1232 -1164.1232 20000 -8057.0158 -8057.0158 -8128.285 -8128.285 275.81917 275.81917 24056.377 24056.377 962.39008 962.39008 Loop time of 114.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.764 hours/ns, 8.745 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 | 113.76 | 113.76 | 113.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 0.09 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.41728 | 0.41728 | 0.41728 | 0.0 | 0.36 Other | | 0.06377 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.781306210035, Press = 5.08791085475421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8057.0158 -8057.0158 -8128.285 -8128.285 275.81917 275.81917 24056.377 24056.377 962.39008 962.39008 21000 -8053.2052 -8053.2052 -8125.7293 -8125.7293 280.67577 280.67577 24071.143 24071.143 200.39616 200.39616 Loop time of 114.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.842 hours/ns, 8.724 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 | 114.05 | 114.05 | 114.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.09 Output | 0.00015253 | 0.00015253 | 0.00015253 | 0.0 | 0.00 Modify | 0.41079 | 0.41079 | 0.41079 | 0.0 | 0.36 Other | | 0.06437 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.767665329925, Press = 0.8712931962857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8053.2052 -8053.2052 -8125.7293 -8125.7293 280.67577 280.67577 24071.143 24071.143 200.39616 200.39616 22000 -8055.2035 -8055.2035 -8125.9693 -8125.9693 273.87101 273.87101 24098.016 24098.016 -2047.5977 -2047.5977 Loop time of 112.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.240 hours/ns, 8.892 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 | 111.89 | 111.89 | 111.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.09 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.40767 | 0.40767 | 0.40767 | 0.0 | 0.36 Other | | 0.06299 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.764418877097, Press = 3.05067215787048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8055.2035 -8055.2035 -8125.9693 -8125.9693 273.87101 273.87101 24098.016 24098.016 -2047.5977 -2047.5977 23000 -8055.2198 -8055.2198 -8125.7216 -8125.7216 272.84907 272.84907 24056.428 24056.428 1289.8373 1289.8373 Loop time of 110.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.657 hours/ns, 9.061 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 | 109.81 | 109.81 | 109.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.09 Output | 0.00015309 | 0.00015309 | 0.00015309 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.36 Other | | 0.06218 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.653374456232, Press = 7.47368921042532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8055.2198 -8055.2198 -8125.7216 -8125.7216 272.84907 272.84907 24056.428 24056.428 1289.8373 1289.8373 24000 -8055.8637 -8055.8637 -8128.1794 -8128.1794 279.86947 279.86947 24026.423 24026.423 3347.4938 3347.4938 Loop time of 109.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.338 hours/ns, 9.156 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 | 108.66 | 108.66 | 108.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.09 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 0.36 Other | | 0.06172 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611021338819, Press = 0.334077096099003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8055.8637 -8055.8637 -8128.1794 -8128.1794 279.86947 279.86947 24026.423 24026.423 3347.4938 3347.4938 25000 -8055.3083 -8055.3083 -8123.9835 -8123.9835 265.77997 265.77997 24082.905 24082.905 -678.98709 -678.98709 Loop time of 112.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.197 hours/ns, 8.904 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 | 111.74 | 111.74 | 111.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.09 Output | 0.00025363 | 0.00025363 | 0.00025363 | 0.0 | 0.00 Modify | 0.40453 | 0.40453 | 0.40453 | 0.0 | 0.36 Other | | 0.06283 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479953407021, Press = 1.94420842971133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8055.3083 -8055.3083 -8123.9835 -8123.9835 265.77997 265.77997 24082.905 24082.905 -678.98709 -678.98709 26000 -8057.9706 -8057.9706 -8128.1097 -8128.1097 271.44555 271.44555 24077.014 24077.014 -646.62852 -646.62852 Loop time of 110.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.561 hours/ns, 9.089 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 | 109.46 | 109.46 | 109.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.09 Output | 0.00015391 | 0.00015391 | 0.00015391 | 0.0 | 0.00 Modify | 0.3941 | 0.3941 | 0.3941 | 0.0 | 0.36 Other | | 0.06287 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407246841721, Press = 3.42773885245071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8057.9706 -8057.9706 -8128.1097 -8128.1097 271.44555 271.44555 24077.014 24077.014 -646.62852 -646.62852 27000 -8053.0878 -8053.0878 -8125.1732 -8125.1732 278.97795 278.97795 24062.377 24062.377 966.2693 966.2693 Loop time of 110.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.582 hours/ns, 9.083 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 | 109.54 | 109.54 | 109.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.09 Output | 0.00018971 | 0.00018971 | 0.00018971 | 0.0 | 0.00 Modify | 0.39298 | 0.39298 | 0.39298 | 0.0 | 0.36 Other | | 0.06185 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127978.0 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310564679929, Press = 3.09221692524429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8053.0878 -8053.0878 -8125.1732 -8125.1732 278.97795 278.97795 24062.377 24062.377 966.2693 966.2693 28000 -8054.5221 -8054.5221 -8125.5087 -8125.5087 274.72544 274.72544 24062.684 24062.684 860.8425 860.8425 Loop time of 111.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.893 hours/ns, 8.992 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 | 110.65 | 110.65 | 110.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.09 Output | 0.00021422 | 0.00021422 | 0.00021422 | 0.0 | 0.00 Modify | 0.40184 | 0.40184 | 0.40184 | 0.0 | 0.36 Other | | 0.06307 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.321216946352, Press = 0.246017242839697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8054.5221 -8054.5221 -8125.5087 -8125.5087 274.72544 274.72544 24062.684 24062.684 860.8425 860.8425 29000 -8054.8361 -8054.8361 -8125.8398 -8125.8398 274.79189 274.79189 24117.718 24117.718 -3469.5552 -3469.5552 Loop time of 112.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.257 hours/ns, 8.887 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 | 111.95 | 111.95 | 111.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.09 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.40693 | 0.40693 | 0.40693 | 0.0 | 0.36 Other | | 0.06352 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411741318675, Press = 1.21745330387527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8054.8361 -8054.8361 -8125.8398 -8125.8398 274.79189 274.79189 24117.718 24117.718 -3469.5552 -3469.5552 30000 -8058.0699 -8058.0699 -8125.4311 -8125.4311 260.69471 260.69471 24067.605 24067.605 236.20432 236.20432 Loop time of 111.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.953 hours/ns, 8.974 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 | 110.86 | 110.86 | 110.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.09 Output | 0.00046299 | 0.00046299 | 0.00046299 | 0.0 | 0.00 Modify | 0.40103 | 0.40103 | 0.40103 | 0.0 | 0.36 Other | | 0.06281 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312454146119, Press = 5.16122364188343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8058.0699 -8058.0699 -8125.4311 -8125.4311 260.69471 260.69471 24067.605 24067.605 236.20432 236.20432 31000 -8054.6943 -8054.6943 -8124.8877 -8124.8877 271.65581 271.65581 24051.828 24051.828 1680.8172 1680.8172 Loop time of 114.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.830 hours/ns, 8.727 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 | 114 | 114 | 114 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.09 Output | 0.00019865 | 0.00019865 | 0.00019865 | 0.0 | 0.00 Modify | 0.41897 | 0.41897 | 0.41897 | 0.0 | 0.37 Other | | 0.06443 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252628420197, Press = 1.97594276886951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8054.6943 -8054.6943 -8124.8877 -8124.8877 271.65581 271.65581 24051.828 24051.828 1680.8172 1680.8172 32000 -8055.574 -8055.574 -8127.0276 -8127.0276 276.53246 276.53246 24075.948 24075.948 -360.61868 -360.61868 Loop time of 111.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.069 hours/ns, 8.941 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 | 111.28 | 111.28 | 111.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.09 Output | 0.0001562 | 0.0001562 | 0.0001562 | 0.0 | 0.00 Modify | 0.40349 | 0.40349 | 0.40349 | 0.0 | 0.36 Other | | 0.06317 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127964.0 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236841823606, Press = 1.47589633619921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8055.574 -8055.574 -8127.0276 -8127.0276 276.53246 276.53246 24075.948 24075.948 -360.61868 -360.61868 33000 -8053.6097 -8053.6097 -8125.8201 -8125.8201 279.46152 279.46152 24077.261 24077.261 -251.90407 -251.90407 Loop time of 113.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 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 | 112.53 | 112.53 | 112.53 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.09 Output | 0.00015271 | 0.00015271 | 0.00015271 | 0.0 | 0.00 Modify | 0.40303 | 0.40303 | 0.40303 | 0.0 | 0.36 Other | | 0.06264 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269407823594, Press = 2.32723692374353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8053.6097 -8053.6097 -8125.8201 -8125.8201 279.46152 279.46152 24077.261 24077.261 -251.90407 -251.90407 34000 -8054.4176 -8054.4176 -8125.5814 -8125.5814 275.41115 275.41115 24063.413 24063.413 835.04915 835.04915 Loop time of 110.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.747 hours/ns, 9.034 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 | 110.13 | 110.13 | 110.13 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.09 Output | 0.00018786 | 0.00018786 | 0.00018786 | 0.0 | 0.00 Modify | 0.39217 | 0.39217 | 0.39217 | 0.0 | 0.35 Other | | 0.06258 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277874093769, Press = 2.11642058479523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8054.4176 -8054.4176 -8125.5814 -8125.5814 275.41115 275.41115 24063.413 24063.413 835.04915 835.04915 35000 -8052.6067 -8052.6067 -8124.7495 -8124.7495 279.2 279.2 24077.375 24077.375 -166.76852 -166.76852 Loop time of 113.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.402 hours/ns, 8.846 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 | 112.47 | 112.47 | 112.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.09 Output | 0.00015421 | 0.00015421 | 0.00015421 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 0.36 Other | | 0.06339 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347497209442, Press = 0.762946093937323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8052.6067 -8052.6067 -8124.7495 -8124.7495 279.2 279.2 24077.375 24077.375 -166.76852 -166.76852 36000 -8056.3016 -8056.3016 -8126.6669 -8126.6669 272.32069 272.32069 24094.692 24094.692 -1930.9298 -1930.9298 Loop time of 107.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.843 hours/ns, 9.308 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 | 106.89 | 106.89 | 106.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.37921 | 0.37921 | 0.37921 | 0.0 | 0.35 Other | | 0.06161 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127978.0 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377807639089, Press = 1.445826039009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8056.3016 -8056.3016 -8126.6669 -8126.6669 272.32069 272.32069 24094.692 24094.692 -1930.9298 -1930.9298 37000 -8054.8956 -8054.8956 -8126.5588 -8126.5588 277.34374 277.34374 24064.819 24064.819 533.44039 533.44039 Loop time of 113.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.551 hours/ns, 8.804 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 | 113 | 113 | 113 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.09 Output | 0.0001528 | 0.0001528 | 0.0001528 | 0.0 | 0.00 Modify | 0.41056 | 0.41056 | 0.41056 | 0.0 | 0.36 Other | | 0.06363 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828431178357, Press = 2.74065713163282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8036.0819 -8036.0819 -8115.2792 -8115.2792 306.50171 306.50171 24095.732 24095.732 -16.66659 -16.66659 38000 -8031.2037 -8031.2037 -8114.1655 -8114.1655 321.07092 321.07092 24098.691 24098.691 70.344769 70.344769 Loop time of 115.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.960 hours/ns, 8.691 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 | 114.46 | 114.46 | 114.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 0.09 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.41987 | 0.41987 | 0.41987 | 0.0 | 0.36 Other | | 0.06485 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841570141351, Press = 2.79177337173536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8031.2037 -8031.2037 -8114.1655 -8114.1655 321.07092 321.07092 24098.691 24098.691 70.344769 70.344769 39000 -8034.1903 -8034.1903 -8114.0386 -8114.0386 309.02108 309.02108 24093.156 24093.156 337.99878 337.99878 Loop time of 113.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.504 hours/ns, 8.817 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 | 112.83 | 112.83 | 112.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.09 Output | 0.00015358 | 0.00015358 | 0.00015358 | 0.0 | 0.00 Modify | 0.41035 | 0.41035 | 0.41035 | 0.0 | 0.36 Other | | 0.06417 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885774000184, Press = 3.30926127317541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8034.1903 -8034.1903 -8114.0386 -8114.0386 309.02108 309.02108 24093.156 24093.156 337.99878 337.99878 40000 -8035.8893 -8035.8893 -8114.0442 -8114.0442 302.46755 302.46755 24117.559 24117.559 -1545.6051 -1545.6051 Loop time of 111.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.031 hours/ns, 8.952 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 | 111.14 | 111.14 | 111.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.09 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.40242 | 0.40242 | 0.40242 | 0.0 | 0.36 Other | | 0.06249 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932392872667, Press = 2.98718672782542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8035.8893 -8035.8893 -8114.0442 -8114.0442 302.46755 302.46755 24117.559 24117.559 -1545.6051 -1545.6051 41000 -8033.3182 -8033.3182 -8115.9479 -8115.9479 319.78543 319.78543 24116.622 24116.622 -1513.3864 -1513.3864 Loop time of 114.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.760 hours/ns, 8.746 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 | 113.75-- Pair | 114.09 | 114.09 | 114.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.09 Output | 0.00019952 | 0.00019952 | 0.00019952 | 0.0 | 0.00 Modify | 0.41836 | 0.41836 | 0.41836 | 0.0 | 0.36 Other | | 0.06431 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.225913308897, Press = 2.43140145566117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8022.0994 -8022.0994 -8106.5961 -8106.5961 327.01117 327.01117 24066.917 24066.917 3665.7541 3665.7541 42000 -8020.9493 -8020.9493 -8107.1257 -8107.1257 333.51154 333.51154 24075.319 24075.319 2865.3259 2865.3259 Loop time of 113.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.578 hours/ns, 8.796 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 | 113.1 | 113.1 | 113.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.09 Output | 0.00019428 | 0.00019428 | 0.00019428 | 0.0 | 0.00 Modify | 0.41072 | 0.41072 | 0.41072 | 0.0 | 0.36 Other | | 0.0646 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.175480108136, Press = 3.28691697062967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8020.9493 -8020.9493 -8107.1257 -8107.1257 333.51154 333.51154 24075.319 24075.319 2865.3259 2865.3259 43000 -8020.9442 -8020.9442 -8109.0505 -8109.0505 340.98052 340.98052 24094.715 24094.715 1179.7356 1179.7356 Loop time of 109.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.331 hours/ns, 9.158 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 | 108.63 | 108.63 | 108.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.09 Output | 0.00015505 | 0.00015505 | 0.00015505 | 0.0 | 0.00 Modify | 0.39275 | 0.39275 | 0.39275 | 0.0 | 0.36 Other | | 0.06239 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.167641758003, Press = 2.67616432172537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8020.9442 -8020.9442 -8109.0505 -8109.0505 340.98052 340.98052 24094.715 24094.715 1179.7356 1179.7356 44000 -8017.214 -8017.214 -8105.9738 -8105.9738 343.50948 343.50948 24114.553 24114.553 213.76426 213.76426 Loop time of 113.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.573 hours/ns, 8.798 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 | 113.09 | 113.09 | 113.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.09 Output | 0.00015418 | 0.00015418 | 0.00015418 | 0.0 | 0.00 Modify | 0.40858 | 0.40858 | 0.40858 | 0.0 | 0.36 Other | | 0.06391 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.19661216981, Press = 2.63550977262568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8017.214 -8017.214 -8105.9738 -8105.9738 343.50948 343.50948 24114.553 24114.553 213.76426 213.76426 45000 -8022.6145 -8022.6145 -8108.0414 -8108.0414 330.6109 330.6109 24113.293 24113.293 -174.64248 -174.64248 Loop time of 108.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.198 hours/ns, 9.199 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 | 108.16 | 108.16 | 108.16 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.09 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.38648 | 0.38648 | 0.38648 | 0.0 | 0.36 Other | | 0.06143 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.279641427521, Press = 2.11939337601106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8022.6145 -8022.6145 -8108.0414 -8108.0414 330.6109 330.6109 24113.293 24113.293 -174.64248 -174.64248 46000 -8015.2674 -8015.2674 -8103.1896 -8103.1896 340.26809 340.26809 24129.054 24129.054 -599.5673 -599.5673 Loop time of 107.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.936 hours/ns, 9.279 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 | 107.23 | 107.23 | 107.23 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.09 Output | 0.00015528 | 0.00015528 | 0.00015528 | 0.0 | 0.00 Modify | 0.38224 | 0.38224 | 0.38224 | 0.0 | 0.35 Other | | 0.06113 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.338547159273, Press = 1.19319706613248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8015.2674 -8015.2674 -8103.1896 -8103.1896 340.26809 340.26809 24129.054 24129.054 -599.5673 -599.5673 47000 -8023.2741 -8023.2741 -8107.987 -8107.987 327.84755 327.84755 24112.359 24112.359 3.2860658 3.2860658 Loop time of 110.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.816 hours/ns, 9.014 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 | 110.37 | 110.37 | 110.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.09 Output | 0.00015002 | 0.00015002 | 0.00015002 | 0.0 | 0.00 Modify | 0.39851 | 0.39851 | 0.39851 | 0.0 | 0.36 Other | | 0.0625 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.417495535151, Press = 0.78187008275283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8023.2741 -8023.2741 -8107.987 -8107.987 327.84755 327.84755 24112.359 24112.359 3.2860658 3.2860658 48000 -8021.1345 -8021.1345 -8107.1828 -8107.1828 333.0159 333.0159 24117.115 24117.115 -162.62005 -162.62005 Loop time of 113.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.504 hours/ns, 8.817 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 | 112.84 | 112.84 | 112.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.09 Output | 0.00015534 | 0.00015534 | 0.00015534 | 0.0 | 0.00 Modify | 0.40892 | 0.40892 | 0.40892 | 0.0 | 0.36 Other | | 0.06362 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.469047956155, Press = 0.859447229342421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8021.1345 -8021.1345 -8107.1828 -8107.1828 333.0159 333.0159 24117.115 24117.115 -162.62005 -162.62005 49000 -8024.9703 -8024.9703 -8108.7406 -8108.7406 324.19962 324.19962 24116.012 24116.012 -499.01408 -499.01408 Loop time of 108.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.137 hours/ns, 9.217 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 | 107.94 | 107.94 | 107.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.09 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.3874 | 0.3874 | 0.3874 | 0.0 | 0.36 Other | | 0.06209 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519503238346, Press = 0.514455059836298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8024.9703 -8024.9703 -8108.7406 -8108.7406 324.19962 324.19962 24116.012 24116.012 -499.01408 -499.01408 50000 -8021.2278 -8021.2278 -8106.3034 -8106.3034 329.25124 329.25124 24125.569 24125.569 -765.18173 -765.18173 Loop time of 110.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.709 hours/ns, 9.046 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 | 109.99 | 109.99 | 109.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.09 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.39606 | 0.39606 | 0.39606 | 0.0 | 0.36 Other | | 0.0631 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.517811126721, Press = -0.349820212753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8021.2278 -8021.2278 -8106.3034 -8106.3034 329.25124 329.25124 24125.569 24125.569 -765.18173 -765.18173 51000 -8019.5118 -8019.5118 -8105.5502 -8105.5502 332.97771 332.97771 24119.746 24119.746 -255.1814 -255.1814 Loop time of 111.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.957 hours/ns, 8.973 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 | 110.88 | 110.88 | 110.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 0.09 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.3986 | 0.3986 | 0.3986 | 0.0 | 0.36 Other | | 0.06267 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.526670819677, Press = -0.726072650205656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8019.5118 -8019.5118 -8105.5502 -8105.5502 332.97771 332.97771 24119.746 24119.746 -255.1814 -255.1814 52000 -8022.1933 -8022.1933 -8108.9007 -8108.9007 335.56666 335.56666 24103.697 24103.697 435.19714 435.19714 Loop time of 114.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.768 hours/ns, 8.744 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 | 113.78 | 113.78 | 113.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.09 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.41902 | 0.41902 | 0.41902 | 0.0 | 0.37 Other | | 0.06462 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.551292101266, Press = -1.25355666197971 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8022.1933 -8022.1933 -8108.9007 -8108.9007 335.56666 335.56666 24103.697 24103.697 435.19714 435.19714 53000 -8019.85 -8019.85 -8106.473 -8106.473 335.23964 335.23964 24088.502 24088.502 2053.0531 2053.0531 Loop time of 107.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.965 hours/ns, 9.270 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 | 107.33 | 107.33 | 107.33 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099399 | 0.099399 | 0.099399 | 0.0 | 0.09 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.38017 | 0.38017 | 0.38017 | 0.0 | 0.35 Other | | 0.06144 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.558386783377, Press = -1.05744748141585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8019.85 -8019.85 -8106.473 -8106.473 335.23964 335.23964 24088.502 24088.502 2053.0531 2053.0531 54000 -8023.8615 -8023.8615 -8108.6608 -8108.6608 328.18187 328.18187 24091.739 24091.739 1458.4364 1458.4364 Loop time of 106.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.699 hours/ns, 9.353 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 | 106.38 | 106.38 | 106.38 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099473 | 0.099473 | 0.099473 | 0.0 | 0.09 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.37691 | 0.37691 | 0.37691 | 0.0 | 0.35 Other | | 0.06063 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527700340103, Press = 0.0906313969101493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8023.8615 -8023.8615 -8108.6608 -8108.6608 328.18187 328.18187 24091.739 24091.739 1458.4364 1458.4364 55000 -8021.5904 -8021.5904 -8106.4736 -8106.4736 328.5067 328.5067 24095.347 24095.347 1553.0219 1553.0219 Loop time of 114.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.839 hours/ns, 8.725 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 | 114.03 | 114.03 | 114.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.09 Output | 0.00020214 | 0.00020214 | 0.00020214 | 0.0 | 0.00 Modify | 0.41476 | 0.41476 | 0.41476 | 0.0 | 0.36 Other | | 0.06382 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.508956561584, Press = 0.41450900492262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8021.5904 -8021.5904 -8106.4736 -8106.4736 328.5067 328.5067 24095.347 24095.347 1553.0219 1553.0219 56000 -8019.8705 -8019.8705 -8106.0086 -8106.0086 333.36327 333.36327 24103.995 24103.995 923.76908 923.76908 Loop time of 113.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.574 hours/ns, 8.798 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 | 113.09 | 113.09 | 113.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.09 Output | 0.0001539 | 0.0001539 | 0.0001539 | 0.0 | 0.00 Modify | 0.40944 | 0.40944 | 0.40944 | 0.0 | 0.36 Other | | 0.06385 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.472473034742, Press = 0.772152597810444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8019.8705 -8019.8705 -8106.0086 -8106.0086 333.36327 333.36327 24103.995 24103.995 923.76908 923.76908 57000 -8023.1359 -8023.1359 -8109.2977 -8109.2977 333.45512 333.45512 24084.707 24084.707 1923.7114 1923.7114 Loop time of 109.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.303 hours/ns, 9.167 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 | 108.54 | 108.54 | 108.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.09 Output | 0.00019951 | 0.00019951 | 0.00019951 | 0.0 | 0.00 Modify | 0.38929 | 0.38929 | 0.38929 | 0.0 | 0.36 Other | | 0.06266 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.490561064032, Press = 1.20055557742263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8023.1359 -8023.1359 -8109.2977 -8109.2977 333.45512 333.45512 24084.707 24084.707 1923.7114 1923.7114 58000 -8019.5561 -8019.5561 -8107.6735 -8107.6735 341.02317 341.02317 24072.903 24072.903 3021.3503 3021.3503 Loop time of 112.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.253 hours/ns, 8.888 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 | 111.94 | 111.94 | 111.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.09 Output | 0.0002112 | 0.0002112 | 0.0002112 | 0.0 | 0.00 Modify | 0.40378 | 0.40378 | 0.40378 | 0.0 | 0.36 Other | | 0.06308 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.512060411176, Press = 2.09219761362636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8019.5561 -8019.5561 -8107.6735 -8107.6735 341.02317 341.02317 24072.903 24072.903 3021.3503 3021.3503 59000 -8022.097 -8022.097 -8109.2436 -8109.2436 337.26656 337.26656 24091.915 24091.915 1443.4533 1443.4533 Loop time of 110.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.781 hours/ns, 9.024 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 | 110.25 | 110.25 | 110.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.09 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.39639 | 0.39639 | 0.39639 | 0.0 | 0.36 Other | | 0.06369 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501414383995, Press = 2.16426631886996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8022.097 -8022.097 -8109.2436 -8109.2436 337.26656 337.26656 24091.915 24091.915 1443.4533 1443.4533 60000 -8017.7956 -8017.7956 -8106.5871 -8106.5871 343.63231 343.63231 24115.642 24115.642 -21.011284 -21.011284 Loop time of 108.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.057 hours/ns, 9.242 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 | 107.66 | 107.66 | 107.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09972 | 0.09972 | 0.09972 | 0.0 | 0.09 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.38367 | 0.38367 | 0.38367 | 0.0 | 0.35 Other | | 0.06171 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548255961996, Press = 1.74010726179085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8017.7956 -8017.7956 -8106.5871 -8106.5871 343.63231 343.63231 24115.642 24115.642 -21.011284 -21.011284 61000 -8022.9464 -8022.9464 -8106.0313 -8106.0313 321.54692 321.54692 24116.029 24116.029 -160.57938 -160.57938 Loop time of 109.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.295 hours/ns, 9.169 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 | 108.51 | 108.51 | 108.51 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.09 Output | 0.00015352 | 0.00015352 | 0.00015352 | 0.0 | 0.00 Modify | 0.38661 | 0.38661 | 0.38661 | 0.0 | 0.35 Other | | 0.06275 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579462593049, Press = 1.29081968441814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8022.9464 -8022.9464 -8106.0313 -8106.0313 321.54692 321.54692 24116.029 24116.029 -160.57938 -160.57938 62000 -8021.429 -8021.429 -8106.679 -8106.679 329.92599 329.92599 24120.469 24120.469 -468.94831 -468.94831 Loop time of 111.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.836 hours/ns, 9.008 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 | 110.45 | 110.45 | 110.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.09 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.398 | 0.398 | 0.398 | 0.0 | 0.36 Other | | 0.06261 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.587281667098, Press = 0.975332157428353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8021.429 -8021.429 -8106.679 -8106.679 329.92599 329.92599 24120.469 24120.469 -468.94831 -468.94831 63000 -8025.8385 -8025.8385 -8109.74 -8109.74 324.70733 324.70733 24121.11 24121.11 -973.03608 -973.03608 Loop time of 106.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.483 hours/ns, 9.422 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 | 105.6 | 105.6 | 105.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098924 | 0.098924 | 0.098924 | 0.0 | 0.09 Output | 0.00020324 | 0.00020324 | 0.00020324 | 0.0 | 0.00 Modify | 0.37514 | 0.37514 | 0.37514 | 0.0 | 0.35 Other | | 0.06148 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548982371796, Press = 0.599058850506563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8025.8385 -8025.8385 -8109.74 -8109.74 324.70733 324.70733 24121.11 24121.11 -973.03608 -973.03608 64000 -8023.4427 -8023.4427 -8109.5482 -8109.5482 333.23739 333.23739 24126.996 24126.996 -1381.5245 -1381.5245 Loop time of 111.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.904 hours/ns, 8.988 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 | 110.69 | 110.69 | 110.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.09 Output | 0.00015444 | 0.00015444 | 0.00015444 | 0.0 | 0.00 Modify | 0.39557 | 0.39557 | 0.39557 | 0.0 | 0.36 Other | | 0.06266 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.558271311291, Press = 0.369831696421178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8023.4427 -8023.4427 -8109.5482 -8109.5482 333.23739 333.23739 24126.996 24126.996 -1381.5245 -1381.5245 65000 -8017.0437 -8017.0437 -8105.6232 -8105.6232 342.81153 342.81153 24138.668 24138.668 -1622.7234 -1622.7234 Loop time of 111.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.979 hours/ns, 8.967 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 | 110.96 | 110.96 | 110.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 0.09 Output | 0.00015444 | 0.00015444 | 0.00015444 | 0.0 | 0.00 Modify | 0.39973 | 0.39973 | 0.39973 | 0.0 | 0.36 Other | | 0.06314 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596356609818, Press = -0.149081361785325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8017.0437 -8017.0437 -8105.6232 -8105.6232 342.81153 342.81153 24138.668 24138.668 -1622.7234 -1622.7234 66000 -8023.569 -8023.569 -8107.9894 -8107.9894 326.7157 326.7157 24131.126 24131.126 -1419.2652 -1419.2652 Loop time of 113.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.603 hours/ns, 8.790 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 | 113.19 | 113.19 | 113.19 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.09 Output | 0.00019537 | 0.00019537 | 0.00019537 | 0.0 | 0.00 Modify | 0.41319 | 0.41319 | 0.41319 | 0.0 | 0.36 Other | | 0.06396 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627937375098, Press = -0.846903097974951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8023.569 -8023.569 -8107.9894 -8107.9894 326.7157 326.7157 24131.126 24131.126 -1419.2652 -1419.2652 67000 -8020.2919 -8020.2919 -8106.8432 -8106.8432 334.96245 334.96245 24122.277 24122.277 -465.37419 -465.37419 Loop time of 113.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.623 hours/ns, 8.784 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 | 113.27 | 113.27 | 113.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.09 Output | 0.00015122 | 0.00015122 | 0.00015122 | 0.0 | 0.00 Modify | 0.40979 | 0.40979 | 0.40979 | 0.0 | 0.36 Other | | 0.06424 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66715776574, Press = -1.09198978105229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8020.2919 -8020.2919 -8106.8432 -8106.8432 334.96245 334.96245 24122.277 24122.277 -465.37419 -465.37419 68000 -8021.825 -8021.825 -8106.5902 -8106.5902 328.04998 328.04998 24106.229 24106.229 745.30634 745.30634 Loop time of 113.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.537 hours/ns, 8.808 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 | 112.96 | 112.96 | 112.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.09 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.40946 | 0.40946 | 0.40946 | 0.0 | 0.36 Other | | 0.06433 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71225254741, Press = -0.81575050151025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8021.825 -8021.825 -8106.5902 -8106.5902 328.04998 328.04998 24106.229 24106.229 745.30634 745.30634 69000 -8019.6163 -8019.6163 -8105.5929 -8105.5929 332.73823 332.73823 24104.624 24104.624 1027.3986 1027.3986 Loop time of 109.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 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 | 108.49 | 108.49 | 108.49 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099234 | 0.099234 | 0.099234 | 0.0 | 0.09 Output | 0.00024043 | 0.00024043 | 0.00024043 | 0.0 | 0.00 Modify | 0.38785 | 0.38785 | 0.38785 | 0.0 | 0.36 Other | | 0.06247 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73324050894, Press = 0.0112092510852491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8019.6163 -8019.6163 -8105.5929 -8105.5929 332.73823 332.73823 24104.624 24104.624 1027.3986 1027.3986 70000 -8019.9724 -8019.9724 -8106.9593 -8106.9593 336.64838 336.64838 24105.991 24105.991 780.01009 780.01009 Loop time of 106.448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.569 hours/ns, 9.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.91 | 105.91 | 105.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097473 | 0.097473 | 0.097473 | 0.0 | 0.09 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.37384 | 0.37384 | 0.37384 | 0.0 | 0.35 Other | | 0.06157 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794992120931, Press = -0.00562864291195754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8019.9724 -8019.9724 -8106.9593 -8106.9593 336.64838 336.64838 24105.991 24105.991 780.01009 780.01009 71000 -8020.7091 -8020.7091 -8106.902 -8106.902 333.57547 333.57547 24094.879 24094.879 1522.1768 1522.1768 Loop time of 105.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.404 hours/ns, 9.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.32 | 105.32 | 105.32 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097895 | 0.097895 | 0.097895 | 0.0 | 0.09 Output | 0.00048906 | 0.00048906 | 0.00048906 | 0.0 | 0.00 Modify | 0.37193 | 0.37193 | 0.37193 | 0.0 | 0.35 Other | | 0.06139 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808359451191, Press = 0.014344911573111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8020.7091 -8020.7091 -8106.902 -8106.902 333.57547 333.57547 24094.879 24094.879 1522.1768 1522.1768 72000 -8021.9799 -8021.9799 -8107.4658 -8107.4658 330.83915 330.83915 24072.543 24072.543 3146.6976 3146.6976 Loop time of 109.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.532 hours/ns, 9.098 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 | 109.36 | 109.36 | 109.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.09 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.39035 | 0.39035 | 0.39035 | 0.0 | 0.36 Other | | 0.06309 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863385226599, Press = 0.267858752493798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8021.9799 -8021.9799 -8107.4658 -8107.4658 330.83915 330.83915 24072.543 24072.543 3146.6976 3146.6976 73000 -8020.8573 -8020.8573 -8109.211 -8109.211 341.93816 341.93816 24056.789 24056.789 4169.4421 4169.4421 Loop time of 106.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.468 hours/ns, 9.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.55 | 105.55 | 105.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098042 | 0.098042 | 0.098042 | 0.0 | 0.09 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.37591 | 0.37591 | 0.37591 | 0.0 | 0.35 Other | | 0.06117 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878726541023, Press = 0.914902815014644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8020.8573 -8020.8573 -8109.211 -8109.211 341.93816 341.93816 24056.789 24056.789 4169.4421 4169.4421 74000 -8019.5815 -8019.5815 -8105.6048 -8105.6048 332.91907 332.91907 24093.207 24093.207 1633.1792 1633.1792 Loop time of 106.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.557 hours/ns, 9.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097913 | 0.097913 | 0.097913 | 0.0 | 0.09 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.37485 | 0.37485 | 0.37485 | 0.0 | 0.35 Other | | 0.06141 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905650366439, Press = 0.988923589817301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8019.5815 -8019.5815 -8105.6048 -8105.6048 332.91907 332.91907 24093.207 24093.207 1633.1792 1633.1792 75000 -8025.0835 -8025.0835 -8110.4102 -8110.4102 330.22313 330.22313 24102.828 24102.828 419.52016 419.52016 Loop time of 115.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.122 hours/ns, 8.647 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 | 115.05 | 115.05 | 115.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.09 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.42172 | 0.42172 | 0.42172 | 0.0 | 0.36 Other | | 0.06437 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879054055717, Press = 0.838171953964932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8025.0835 -8025.0835 -8110.4102 -8110.4102 330.22313 330.22313 24102.828 24102.828 419.52016 419.52016 76000 -8020.411 -8020.411 -8106.4014 -8106.4014 332.79194 332.79194 24113.628 24113.628 12.134059 12.134059 Loop time of 109.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.543 hours/ns, 9.095 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 | 109.41 | 109.41 | 109.41 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099955 | 0.099955 | 0.099955 | 0.0 | 0.09 Output | 0.00019725 | 0.00019725 | 0.00019725 | 0.0 | 0.00 Modify | 0.38794 | 0.38794 | 0.38794 | 0.0 | 0.35 Other | | 0.06263 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849255863357, Press = 0.833066487061893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8020.411 -8020.411 -8106.4014 -8106.4014 332.79194 332.79194 24113.628 24113.628 12.134059 12.134059 77000 -8026.0939 -8026.0939 -8111.591 -8111.591 330.8827 330.8827 24108.77 24108.77 -152.28394 -152.28394 Loop time of 108.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.148 hours/ns, 9.214 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 | 107.99 | 107.99 | 107.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099538 | 0.099538 | 0.099538 | 0.0 | 0.09 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.384 | 0.384 | 0.384 | 0.0 | 0.35 Other | | 0.06261 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831257490282, Press = 0.964789848891472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8026.0939 -8026.0939 -8111.591 -8111.591 330.8827 330.8827 24108.77 24108.77 -152.28394 -152.28394 78000 -8020.0146 -8020.0146 -8106.9205 -8106.9205 336.33469 336.33469 24146.417 24146.417 -2569.8076 -2569.8076 Loop time of 110.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.586 hours/ns, 9.082 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 | 109.55 | 109.55 | 109.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.09 Output | 0.00021573 | 0.00021573 | 0.00021573 | 0.0 | 0.00 Modify | 0.3931 | 0.3931 | 0.3931 | 0.0 | 0.36 Other | | 0.06289 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82510481232, Press = 1.74856680728683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8020.0146 -8020.0146 -8106.9205 -8106.9205 336.33469 336.33469 24146.417 24146.417 -2569.8076 -2569.8076 79000 -8023.4311 -8023.4311 -8108.385 -8108.385 328.78064 328.78064 24147.724 24147.724 -2863.3985 -2863.3985 Loop time of 106.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.507 hours/ns, 9.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.69 | 105.69 | 105.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.09 Output | 0.0001997 | 0.0001997 | 0.0001997 | 0.0 | 0.00 Modify | 0.37274 | 0.37274 | 0.37274 | 0.0 | 0.35 Other | | 0.06129 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815722608401, Press = 1.16727148346077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8023.4311 -8023.4311 -8108.385 -8108.385 328.78064 328.78064 24147.724 24147.724 -2863.3985 -2863.3985 80000 -8021.3456 -8021.3456 -8108.3954 -8108.3954 336.89172 336.89172 24150.139 24150.139 -2988.1825 -2988.1825 Loop time of 107.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.863 hours/ns, 9.302 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 | 106.97 | 106.97 | 106.97 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098208 | 0.098208 | 0.098208 | 0.0 | 0.09 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.38114 | 0.38114 | 0.38114 | 0.0 | 0.35 Other | | 0.0618 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808706407296, Press = 0.694919271308243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8021.3456 -8021.3456 -8108.3954 -8108.3954 336.89172 336.89172 24150.139 24150.139 -2988.1825 -2988.1825 81000 -8026.6666 -8026.6666 -8110.7069 -8110.7069 325.24468 325.24468 24136.708 24136.708 -2302.6541 -2302.6541 Loop time of 109.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.545 hours/ns, 9.094 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 | 109.41 | 109.41 | 109.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.09 Output | 0.00015162 | 0.00015162 | 0.00015162 | 0.0 | 0.00 Modify | 0.3927 | 0.3927 | 0.3927 | 0.0 | 0.36 Other | | 0.0629 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783255967201, Press = 0.29241451415204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8026.6666 -8026.6666 -8110.7069 -8110.7069 325.24468 325.24468 24136.708 24136.708 -2302.6541 -2302.6541 82000 -8019.2746 -8019.2746 -8106.5506 -8106.5506 337.76723 337.76723 24138.425 24138.425 -1869.4719 -1869.4719 Loop time of 111.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.933 hours/ns, 8.980 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 | 110.79 | 110.79 | 110.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.09 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.40154 | 0.40154 | 0.40154 | 0.0 | 0.36 Other | | 0.06278 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776519315177, Press = -0.017686411086941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8019.2746 -8019.2746 -8106.5506 -8106.5506 337.76723 337.76723 24138.425 24138.425 -1869.4719 -1869.4719 83000 -8022.4761 -8022.4761 -8106.87 -8106.87 326.613 326.613 24119.948 24119.948 -478.75887 -478.75887 Loop time of 112.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.231 hours/ns, 8.894 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 | 111.86 | 111.86 | 111.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.09 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.40527 | 0.40527 | 0.40527 | 0.0 | 0.36 Other | | 0.06357 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77017503992, Press = -0.01125530007328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8022.4761 -8022.4761 -8106.87 -8106.87 326.613 326.613 24119.948 24119.948 -478.75887 -478.75887 84000 -8024.9496 -8024.9496 -8107.2467 -8107.2467 318.49849 318.49849 24110.787 24110.787 132.11391 132.11391 Loop time of 114.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.742 hours/ns, 8.751 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 | 113.69 | 113.69 | 113.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.09 Output | 0.00015626 | 0.00015626 | 0.00015626 | 0.0 | 0.00 Modify | 0.41346 | 0.41346 | 0.41346 | 0.0 | 0.36 Other | | 0.06399 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748024892446, Press = 0.104630647373433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8024.9496 -8024.9496 -8107.2467 -8107.2467 318.49849 318.49849 24110.787 24110.787 132.11391 132.11391 85000 -8022.6021 -8022.6021 -8108.3299 -8108.3299 331.7756 331.7756 24110.743 24110.743 165.28563 165.28563 Loop time of 107.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.966 hours/ns, 9.270 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 | 107.33 | 107.33 | 107.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099093 | 0.099093 | 0.099093 | 0.0 | 0.09 Output | 0.0001535 | 0.0001535 | 0.0001535 | 0.0 | 0.00 Modify | 0.38342 | 0.38342 | 0.38342 | 0.0 | 0.36 Other | | 0.06227 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773861439094, Press = 0.000753308994210678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8022.6021 -8022.6021 -8108.3299 -8108.3299 331.7756 331.7756 24110.743 24110.743 165.28563 165.28563 86000 -8023.6693 -8023.6693 -8108.7144 -8108.7144 329.13299 329.13299 24116.22 24116.22 -238.78937 -238.78937 Loop time of 107.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.982 hours/ns, 9.265 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 | 107.39 | 107.39 | 107.39 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098735 | 0.098735 | 0.098735 | 0.0 | 0.09 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 0.35 Other | | 0.06201 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78622903512, Press = -0.212979818127997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8023.6693 -8023.6693 -8108.7144 -8108.7144 329.13299 329.13299 24116.22 24116.22 -238.78937 -238.78937 87000 -8025.2328 -8025.2328 -8110.4751 -8110.4751 329.89642 329.89642 24107.46 24107.46 85.405565 85.405565 Loop time of 103.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.881 hours/ns, 9.618 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 | 103.45 | 103.45 | 103.45 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095775 | 0.095775 | 0.095775 | 0.0 | 0.09 Output | 0.00025975 | 0.00025975 | 0.00025975 | 0.0 | 0.00 Modify | 0.36254 | 0.36254 | 0.36254 | 0.0 | 0.35 Other | | 0.06023 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789672960746, Press = -0.903696297878444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8025.2328 -8025.2328 -8110.4751 -8110.4751 329.89642 329.89642 24107.46 24107.46 85.405565 85.405565 88000 -8021.1704 -8021.1704 -8108.2554 -8108.2554 337.02781 337.02781 24098.487 24098.487 1161.72 1161.72 Loop time of 104.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.013 hours/ns, 9.574 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 | 103.92 | 103.92 | 103.92 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09799 | 0.09799 | 0.09799 | 0.0 | 0.09 Output | 0.00015311 | 0.00015311 | 0.00015311 | 0.0 | 0.00 Modify | 0.36498 | 0.36498 | 0.36498 | 0.0 | 0.35 Other | | 0.06043 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75839616501, Press = -0.628788263957164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8021.1704 -8021.1704 -8108.2554 -8108.2554 337.02781 337.02781 24098.487 24098.487 1161.72 1161.72 89000 -8026.1738 -8026.1738 -8108.6967 -8108.6967 319.37208 319.37208 24084.698 24084.698 2049.5546 2049.5546 Loop time of 107.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.771 hours/ns, 9.330 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 | 106.63 | 106.63 | 106.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09943 | 0.09943 | 0.09943 | 0.0 | 0.09 Output | 0.00021334 | 0.00021334 | 0.00021334 | 0.0 | 0.00 Modify | 0.38064 | 0.38064 | 0.38064 | 0.0 | 0.36 Other | | 0.06146 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743168648365, Press = -0.2161854488882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8026.1738 -8026.1738 -8108.6967 -8108.6967 319.37208 319.37208 24084.698 24084.698 2049.5546 2049.5546 90000 -8021.9626 -8021.9626 -8110.2305 -8110.2305 341.60566 341.60566 24096.373 24096.373 1108.8989 1108.8989 Loop time of 114.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.869 hours/ns, 8.716 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 | 114.14 | 114.14 | 114.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.09 Output | 0.00018621 | 0.00018621 | 0.00018621 | 0.0 | 0.00 Modify | 0.41435 | 0.41435 | 0.41435 | 0.0 | 0.36 Other | | 0.06469 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743293631717, Press = 0.0543107850724066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8021.9626 -8021.9626 -8110.2305 -8110.2305 341.60566 341.60566 24096.373 24096.373 1108.8989 1108.8989 91000 -8016.4309 -8016.4309 -8106.3392 -8106.3392 347.9545 347.9545 24110.057 24110.057 658.69406 658.69406 Loop time of 109.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.417 hours/ns, 9.132 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 | 108.95 | 108.95 | 108.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.09 Output | 0.00019386 | 0.00019386 | 0.00019386 | 0.0 | 0.00 Modify | 0.38951 | 0.38951 | 0.38951 | 0.0 | 0.36 Other | | 0.0626 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758127127977, Press = 0.248154405622069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8016.4309 -8016.4309 -8106.3392 -8106.3392 347.9545 347.9545 24110.057 24110.057 658.69406 658.69406 92000 -8022.6205 -8022.6205 -8109.0034 -8109.0034 334.31063 334.31063 24107.498 24107.498 307.753 307.753 Loop time of 107.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.823 hours/ns, 9.314 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 | 106.82 | 106.82 | 106.82 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099296 | 0.099296 | 0.099296 | 0.0 | 0.09 Output | 0.0001562 | 0.0001562 | 0.0001562 | 0.0 | 0.00 Modify | 0.37916 | 0.37916 | 0.37916 | 0.0 | 0.35 Other | | 0.06232 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783896607234, Press = 0.198548033116253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8022.6205 -8022.6205 -8109.0034 -8109.0034 334.31063 334.31063 24107.498 24107.498 307.753 307.753 93000 -8019.0307 -8019.0307 -8107.5168 -8107.5168 342.45063 342.45063 24104.428 24104.428 852.719 852.719 Loop time of 109.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.491 hours/ns, 9.110 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 | 109.22 | 109.22 | 109.22 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.09 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.38889 | 0.38889 | 0.38889 | 0.0 | 0.35 Other | | 0.06197 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816217340784, Press = 0.122187417073005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8019.0307 -8019.0307 -8107.5168 -8107.5168 342.45063 342.45063 24104.428 24104.428 852.719 852.719 94000 -8025.002 -8025.002 -8109.8446 -8109.8446 328.34953 328.34953 24085.935 24085.935 1802.5102 1802.5102 Loop time of 110.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.557 hours/ns, 9.091 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 | 109.45 | 109.45 | 109.45 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.09 Output | 0.00024377 | 0.00024377 | 0.00024377 | 0.0 | 0.00 Modify | 0.38963 | 0.38963 | 0.38963 | 0.0 | 0.35 Other | | 0.06263 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814877208395, Press = 0.242409763322837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8025.002 -8025.002 -8109.8446 -8109.8446 328.34953 328.34953 24085.935 24085.935 1802.5102 1802.5102 95000 -8021.667 -8021.667 -8109.1117 -8109.1117 338.42027 338.42027 24074.79 24074.79 2859.7018 2859.7018 Loop time of 111.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.036 hours/ns, 8.950 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 | 111.17 | 111.17 | 111.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.09 Output | 0.00019015 | 0.00019015 | 0.00019015 | 0.0 | 0.00 Modify | 0.39905 | 0.39905 | 0.39905 | 0.0 | 0.36 Other | | 0.06263 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810555633578, Press = 0.661087163835713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8021.667 -8021.667 -8109.1117 -8109.1117 338.42027 338.42027 24074.79 24074.79 2859.7018 2859.7018 96000 -8022.8298 -8022.8298 -8109.9676 -8109.9676 337.23221 337.23221 24076.309 24076.309 2499.8972 2499.8972 Loop time of 109.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.286 hours/ns, 9.172 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 | 108.48 | 108.48 | 108.48 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.09 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 0.36 Other | | 0.06312 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818727346174, Press = 0.902077492660501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8022.8298 -8022.8298 -8109.9676 -8109.9676 337.23221 337.23221 24076.309 24076.309 2499.8972 2499.8972 97000 -8020.4622 -8020.4622 -8107.2212 -8107.2212 335.76639 335.76639 24089.382 24089.382 1909.697 1909.697 Loop time of 109.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.317 hours/ns, 9.162 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 | 108.59 | 108.59 | 108.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.09 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.38666 | 0.38666 | 0.38666 | 0.0 | 0.35 Other | | 0.06178 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79912304369, Press = 0.815240081486208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8020.4622 -8020.4622 -8107.2212 -8107.2212 335.76639 335.76639 24089.382 24089.382 1909.697 1909.697 98000 -8021.745 -8021.745 -8108.5832 -8108.5832 336.07306 336.07306 24104.949 24104.949 538.87197 538.87197 Loop time of 109.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.343 hours/ns, 9.155 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 | 108.68 | 108.68 | 108.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.09 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.38795 | 0.38795 | 0.38795 | 0.0 | 0.36 Other | | 0.06244 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795455652037, Press = 0.656150714755693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8021.745 -8021.745 -8108.5832 -8108.5832 336.07306 336.07306 24104.949 24104.949 538.87197 538.87197 99000 -8022.5316 -8022.5316 -8108.1287 -8108.1287 331.26943 331.26943 24108.838 24108.838 262.9036 262.9036 Loop time of 111.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.008 hours/ns, 8.958 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 | 111.06 | 111.06 | 111.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.09 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.40013 | 0.40013 | 0.40013 | 0.0 | 0.36 Other | | 0.06406 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787736100749, Press = 0.508934687155432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8022.5316 -8022.5316 -8108.1287 -8108.1287 331.26943 331.26943 24108.838 24108.838 262.9036 262.9036 100000 -8022.1017 -8022.1017 -8108.2751 -8108.2751 333.49985 333.49985 24108.387 24108.387 337.36817 337.36817 Loop time of 103.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.851 hours/ns, 9.628 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 | 103.35 | 103.35 | 103.35 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095213 | 0.095213 | 0.095213 | 0.0 | 0.09 Output | 0.0001923 | 0.0001923 | 0.0001923 | 0.0 | 0.00 Modify | 0.36162 | 0.36162 | 0.36162 | 0.0 | 0.35 Other | | 0.06063 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799583385796, Press = 0.46802357224566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8022.1017 -8022.1017 -8108.2751 -8108.2751 333.49985 333.49985 24108.387 24108.387 337.36817 337.36817 101000 -8018.7275 -8018.7275 -8106.3353 -8106.3353 339.05117 339.05117 24117.507 24117.507 -6.1568543 -6.1568543 Loop time of 104.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.084 hours/ns, 9.551 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 | 104.17 | 104.17 | 104.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096935 | 0.096935 | 0.096935 | 0.0 | 0.09 Output | 0.00020066 | 0.00020066 | 0.00020066 | 0.0 | 0.00 Modify | 0.36829 | 0.36829 | 0.36829 | 0.0 | 0.35 Other | | 0.06116 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804688873205, Press = 0.563261783654871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8018.7275 -8018.7275 -8106.3353 -8106.3353 339.05117 339.05117 24117.507 24117.507 -6.1568543 -6.1568543 102000 -8021.0492 -8021.0492 -8109.6773 -8109.6773 342.99985 342.99985 24117.116 24117.116 -496.89643 -496.89643 Loop time of 110.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.576 hours/ns, 9.085 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 | 109.52 | 109.52 | 109.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.09 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.39282 | 0.39282 | 0.39282 | 0.0 | 0.36 Other | | 0.06248 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844845044584, Press = 0.447671379314075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8021.0492 -8021.0492 -8109.6773 -8109.6773 342.99985 342.99985 24117.116 24117.116 -496.89643 -496.89643 103000 -8021.8973 -8021.8973 -8108.4935 -8108.4935 335.13638 335.13638 24126.571 24126.571 -1141.9382 -1141.9382 Loop time of 109.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.318 hours/ns, 9.162 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 | 108.6 | 108.6 | 108.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.09 Output | 0.00015276 | 0.00015276 | 0.00015276 | 0.0 | 0.00 Modify | 0.38694 | 0.38694 | 0.38694 | 0.0 | 0.35 Other | | 0.06198 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861771974985, Press = 0.678790124283684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8021.8973 -8021.8973 -8108.4935 -8108.4935 335.13638 335.13638 24126.571 24126.571 -1141.9382 -1141.9382 104000 -8024.5006 -8024.5006 -8109.2047 -8109.2047 327.81341 327.81341 24143.304 24143.304 -2471.161 -2471.161 Loop time of 108.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.203 hours/ns, 9.197 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 | 108.18 | 108.18 | 108.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.09 Output | 0.00015491 | 0.00015491 | 0.00015491 | 0.0 | 0.00 Modify | 0.38685 | 0.38685 | 0.38685 | 0.0 | 0.36 Other | | 0.06221 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885604784827, Press = 0.905905273070456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8024.5006 -8024.5006 -8109.2047 -8109.2047 327.81341 327.81341 24143.304 24143.304 -2471.161 -2471.161 105000 -8020.786 -8020.786 -8107.7136 -8107.7136 336.41863 336.41863 24152.601 24152.601 -3085.714 -3085.714 Loop time of 109.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.424 hours/ns, 9.130 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 | 108.97 | 108.97 | 108.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 0.09 Output | 0.00015199 | 0.00015199 | 0.00015199 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 0.36 Other | | 0.06207 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883708548045, Press = 0.534941677386661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8020.786 -8020.786 -8107.7136 -8107.7136 336.41863 336.41863 24152.601 24152.601 -3085.714 -3085.714 106000 -8024.6446 -8024.6446 -8108.3015 -8108.3015 323.76076 323.76076 24124.018 24124.018 -1083.6886 -1083.6886 Loop time of 111.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.016 hours/ns, 8.956 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 | 111.09 | 111.09 | 111.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.09 Output | 0.00019721 | 0.00019721 | 0.00019721 | 0.0 | 0.00 Modify | 0.39906 | 0.39906 | 0.39906 | 0.0 | 0.36 Other | | 0.06384 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85607909814, Press = 0.181398264153502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8024.6446 -8024.6446 -8108.3015 -8108.3015 323.76076 323.76076 24124.018 24124.018 -1083.6886 -1083.6886 107000 -8019.8807 -8019.8807 -8106.6353 -8106.6353 335.74912 335.74912 24119.617 24119.617 -309.72717 -309.72717 Loop time of 111.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.899 hours/ns, 8.990 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 | 110.67 | 110.67 | 110.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 0.09 Output | 0.00015418 | 0.00015418 | 0.00015418 | 0.0 | 0.00 Modify | 0.3985 | 0.3985 | 0.3985 | 0.0 | 0.36 Other | | 0.0628 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839786991818, Press = 0.034591702244356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8019.8807 -8019.8807 -8106.6353 -8106.6353 335.74912 335.74912 24119.617 24119.617 -309.72717 -309.72717 108000 -8022.6023 -8022.6023 -8109.3947 -8109.3947 335.89554 335.89554 24111.039 24111.039 -63.915549 -63.915549 Loop time of 110.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.598 hours/ns, 9.078 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 | 109.59 | 109.59 | 109.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.09 Output | 0.00015346 | 0.00015346 | 0.00015346 | 0.0 | 0.00 Modify | 0.39419 | 0.39419 | 0.39419 | 0.0 | 0.36 Other | | 0.06312 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833125530086, Press = 0.011691732748223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8022.6023 -8022.6023 -8109.3947 -8109.3947 335.89554 335.89554 24111.039 24111.039 -63.915549 -63.915549 109000 -8019.7356 -8019.7356 -8107.7627 -8107.7627 340.67381 340.67381 24115.351 24115.351 -120.98124 -120.98124 Loop time of 105.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.382 hours/ns, 9.454 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 | 105.24 | 105.24 | 105.24 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097277 | 0.097277 | 0.097277 | 0.0 | 0.09 Output | 0.0001525 | 0.0001525 | 0.0001525 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 0.35 Other | | 0.06117 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8318646789, Press = 0.0534319585661618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8019.7356 -8019.7356 -8107.7627 -8107.7627 340.67381 340.67381 24115.351 24115.351 -120.98124 -120.98124 110000 -8024.4354 -8024.4354 -8111.4757 -8111.4757 336.85504 336.85504 24112.712 24112.712 -527.84605 -527.84605 Loop time of 112.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.253 hours/ns, 8.888 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 | 111.94 | 111.94 | 111.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 0.09 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.40625 | 0.40625 | 0.40625 | 0.0 | 0.36 Other | | 0.06371 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127886.0 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 63.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815133997756, Press = -0.192868327571576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8024.4354 -8024.4354 -8111.4757 -8111.4757 336.85504 336.85504 24112.712 24112.712 -527.84605 -527.84605 111000 -8020.9017 -8020.9017 -8109.5825 -8109.5825 343.20389 343.20389 24109.484 24109.484 124.30082 124.30082 Loop time of 107.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.747 hours/ns, 9.338 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 | 106.55 | 106.55 | 106.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.09 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.36 Other | | 0.06106 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811448237454, Press = -0.376654102297309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8020.9017 -8020.9017 -8109.5825 -8109.5825 343.20389 343.20389 24109.484 24109.484 124.30082 124.30082 112000 -8024.8873 -8024.8873 -8112.4803 -8112.4803 338.99414 338.99414 24080.395 24080.395 1896.3861 1896.3861 Loop time of 110.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.721 hours/ns, 9.042 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 | 110.04 | 110.04 | 110.04 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.09 Output | 0.00042711 | 0.00042711 | 0.00042711 | 0.0 | 0.00 Modify | 0.39371 | 0.39371 | 0.39371 | 0.0 | 0.36 Other | | 0.06247 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78871200123, Press = -0.386560197556599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8024.8873 -8024.8873 -8112.4803 -8112.4803 338.99414 338.99414 24080.395 24080.395 1896.3861 1896.3861 113000 -8021.6494 -8021.6494 -8108.7435 -8108.7435 337.06331 337.06331 24074.441 24074.441 2879.9792 2879.9792 Loop time of 109.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.512 hours/ns, 9.104 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 | 109.29 | 109.29 | 109.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.09 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.39087 | 0.39087 | 0.39087 | 0.0 | 0.36 Other | | 0.06265 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800534330455, Press = -0.195624494820905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8021.6494 -8021.6494 -8108.7435 -8108.7435 337.06331 337.06331 24074.441 24074.441 2879.9792 2879.9792 114000 -8024.1361 -8024.1361 -8107.7752 -8107.7752 323.69182 323.69182 24076.718 24076.718 2783.7371 2783.7371 Loop time of 105.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.232 hours/ns, 9.502 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 | 104.71 | 104.71 | 104.71 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097799 | 0.097799 | 0.097799 | 0.0 | 0.09 Output | 0.00019758 | 0.00019758 | 0.00019758 | 0.0 | 0.00 Modify | 0.36855 | 0.36855 | 0.36855 | 0.0 | 0.35 Other | | 0.06082 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79411593425, Press = 0.0139858382096051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8024.1361 -8024.1361 -8107.7752 -8107.7752 323.69182 323.69182 24076.718 24076.718 2783.7371 2783.7371 115000 -8025.807 -8025.807 -8109.9934 -8109.9934 325.81029 325.81029 24094.086 24094.086 995.93555 995.93555 Loop time of 106.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.527 hours/ns, 9.408 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 | 105.76 | 105.76 | 105.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097913 | 0.097913 | 0.097913 | 0.0 | 0.09 Output | 0.00019261 | 0.00019261 | 0.00019261 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.35 Other | | 0.06181 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796831452848, Press = 0.180648153561093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8025.807 -8025.807 -8109.9934 -8109.9934 325.81029 325.81029 24094.086 24094.086 995.93555 995.93555 116000 -8021.8908 -8021.8908 -8109.0119 -8109.0119 337.16754 337.16754 24104.754 24104.754 493.27291 493.27291 Loop time of 106.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.720 hours/ns, 9.347 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 | 106.45 | 106.45 | 106.45 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098586 | 0.098586 | 0.098586 | 0.0 | 0.09 Output | 0.00019549 | 0.00019549 | 0.00019549 | 0.0 | 0.00 Modify | 0.37713 | 0.37713 | 0.37713 | 0.0 | 0.35 Other | | 0.06168 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7717425887, Press = 0.235323513920476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8021.8908 -8021.8908 -8109.0119 -8109.0119 337.16754 337.16754 24104.754 24104.754 493.27291 493.27291 117000 -8021.9722 -8021.9722 -8106.1741 -8106.1741 325.87026 325.87026 24110.426 24110.426 362.93085 362.93085 Loop time of 106.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.528 hours/ns, 9.407 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 | 105.77 | 105.77 | 105.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.09 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.37395 | 0.37395 | 0.37395 | 0.0 | 0.35 Other | | 0.06142 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785284357832, Press = 0.187371139885679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8021.9722 -8021.9722 -8106.1741 -8106.1741 325.87026 325.87026 24110.426 24110.426 362.93085 362.93085 118000 -8020.2549 -8020.2549 -8106.4491 -8106.4491 333.58056 333.58056 24125.219 24125.219 -689.78051 -689.78051 Loop time of 111.718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.033 hours/ns, 8.951 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 | 111.15 | 111.15 | 111.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.09 Output | 0.0001526 | 0.0001526 | 0.0001526 | 0.0 | 0.00 Modify | 0.40016 | 0.40016 | 0.40016 | 0.0 | 0.36 Other | | 0.06299 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777107966427, Press = 0.36445618744433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8020.2549 -8020.2549 -8106.4491 -8106.4491 333.58056 333.58056 24125.219 24125.219 -689.78051 -689.78051 119000 -8025.0827 -8025.0827 -8112.33 -8112.33 337.65617 337.65617 24141.651 24141.651 -2760.0296 -2760.0296 Loop time of 106.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.470 hours/ns, 9.426 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 | 105.56 | 105.56 | 105.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097864 | 0.097864 | 0.097864 | 0.0 | 0.09 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.37316 | 0.37316 | 0.37316 | 0.0 | 0.35 Other | | 0.06121 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787347342733, Press = 0.514120883119158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8025.0827 -8025.0827 -8112.33 -8112.33 337.65617 337.65617 24141.651 24141.651 -2760.0296 -2760.0296 120000 -8020.3516 -8020.3516 -8106.7444 -8106.7444 334.349 334.349 24148.781 24148.781 -2640.2062 -2640.2062 Loop time of 108.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.201 hours/ns, 9.198 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 | 108.18 | 108.18 | 108.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.09 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.38646 | 0.38646 | 0.38646 | 0.0 | 0.36 Other | | 0.06201 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771946507893, Press = 0.492238305794673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8020.3516 -8020.3516 -8106.7444 -8106.7444 334.349 334.349 24148.781 24148.781 -2640.2062 -2640.2062 121000 -8023.4058 -8023.4058 -8108.7719 -8108.7719 330.37585 330.37585 24139.248 24139.248 -2080.0782 -2080.0782 Loop time of 110.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.658 hours/ns, 9.060 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 | 109.81 | 109.81 | 109.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.09 Output | 0.00015513 | 0.00015513 | 0.00015513 | 0.0 | 0.00 Modify | 0.39439 | 0.39439 | 0.39439 | 0.0 | 0.36 Other | | 0.06219 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763336961296, Press = 0.267221591462001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8023.4058 -8023.4058 -8108.7719 -8108.7719 330.37585 330.37585 24139.248 24139.248 -2080.0782 -2080.0782 122000 -8022.3169 -8022.3169 -8107.473 -8107.473 329.56299 329.56299 24135.87 24135.87 -1802.3315 -1802.3315 Loop time of 110.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.586 hours/ns, 9.082 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 | 109.56 | 109.56 | 109.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.09 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.39206 | 0.39206 | 0.39206 | 0.0 | 0.36 Other | | 0.06307 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782002677618, Press = 0.0399330289224368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8022.3169 -8022.3169 -8107.473 -8107.473 329.56299 329.56299 24135.87 24135.87 -1802.3315 -1802.3315 123000 -8022.1188 -8022.1188 -8107.6516 -8107.6516 331.02081 331.02081 24124.919 24124.919 -886.17372 -886.17372 Loop time of 107.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.796 hours/ns, 9.323 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 | 106.72 | 106.72 | 106.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098667 | 0.098667 | 0.098667 | 0.0 | 0.09 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.3791 | 0.3791 | 0.3791 | 0.0 | 0.35 Other | | 0.06223 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783530356286, Press = 0.0152547348543927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8022.1188 -8022.1188 -8107.6516 -8107.6516 331.02081 331.02081 24124.919 24124.919 -886.17372 -886.17372 124000 -8017.5351 -8017.5351 -8106.4535 -8106.4535 344.12333 344.12333 24127.83 24127.83 -923.48128 -923.48128 Loop time of 108.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.064 hours/ns, 9.240 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 | 107.68 | 107.68 | 107.68 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.09 Output | 0.0001889 | 0.0001889 | 0.0001889 | 0.0 | 0.00 Modify | 0.38613 | 0.38613 | 0.38613 | 0.0 | 0.36 Other | | 0.06153 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794753236444, Press = -0.060449809296658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8017.5351 -8017.5351 -8106.4535 -8106.4535 344.12333 344.12333 24127.83 24127.83 -923.48128 -923.48128 125000 -8022.8774 -8022.8774 -8108.2618 -8108.2618 330.44655 330.44655 24119.66 24119.66 -636.515 -636.515 Loop time of 103.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.666 hours/ns, 9.690 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 | 102.68 | 102.68 | 102.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094914 | 0.094914 | 0.094914 | 0.0 | 0.09 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.35 Other | | 0.06 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816144427488, Press = -0.193743542296902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8022.8774 -8022.8774 -8108.2618 -8108.2618 330.44655 330.44655 24119.66 24119.66 -636.515 -636.515 126000 -8015.0625 -8015.0625 -8105.9436 -8105.9436 351.71934 351.71934 24124.546 24124.546 -324.10325 -324.10325 Loop time of 105.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.203 hours/ns, 9.512 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 | 104.6 | 104.6 | 104.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097215 | 0.097215 | 0.097215 | 0.0 | 0.09 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.36927 | 0.36927 | 0.36927 | 0.0 | 0.35 Other | | 0.0613 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83928046282, Press = -0.341279763962005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8015.0625 -8015.0625 -8105.9436 -8105.9436 351.71934 351.71934 24124.546 24124.546 -324.10325 -324.10325 127000 -8022.794 -8022.794 -8108.9431 -8108.9431 333.40574 333.40574 24104.34 24104.34 470.50578 470.50578 Loop time of 106.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.625 hours/ns, 9.376 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.11 | 106.11 | 106.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098882 | 0.098882 | 0.098882 | 0.0 | 0.09 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.37678 | 0.37678 | 0.37678 | 0.0 | 0.35 Other | | 0.06151 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850666074951, Press = -0.445584911475512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8022.794 -8022.794 -8108.9431 -8108.9431 333.40574 333.40574 24104.34 24104.34 470.50578 470.50578 128000 -8019.535 -8019.535 -8106.7187 -8106.7187 337.40993 337.40993 24096.595 24096.595 1432.0392 1432.0392 Loop time of 106.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 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 | 105.75 | 105.75 | 105.75 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098551 | 0.098551 | 0.098551 | 0.0 | 0.09 Output | 0.00019209 | 0.00019209 | 0.00019209 | 0.0 | 0.00 Modify | 0.37181 | 0.37181 | 0.37181 | 0.0 | 0.35 Other | | 0.06113 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867883757138, Press = -0.39914255958904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8019.535 -8019.535 -8106.7187 -8106.7187 337.40993 337.40993 24096.595 24096.595 1432.0392 1432.0392 129000 -8025.2121 -8025.2121 -8110.4358 -8110.4358 329.82452 329.82452 24068.352 24068.352 2894.1337 2894.1337 Loop time of 107.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.724 hours/ns, 9.345 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 | 106.47 | 106.47 | 106.47 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098596 | 0.098596 | 0.098596 | 0.0 | 0.09 Output | 0.00015185 | 0.00015185 | 0.00015185 | 0.0 | 0.00 Modify | 0.3761 | 0.3761 | 0.3761 | 0.0 | 0.35 Other | | 0.06132 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863619130917, Press = -0.259916090020972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8025.2121 -8025.2121 -8110.4358 -8110.4358 329.82452 329.82452 24068.352 24068.352 2894.1337 2894.1337 130000 -8021.2031 -8021.2031 -8107.3923 -8107.3923 333.56121 333.56121 24070.896 24070.896 3273.2174 3273.2174 Loop time of 107.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.921 hours/ns, 9.284 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 | 107.17 | 107.17 | 107.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098673 | 0.098673 | 0.098673 | 0.0 | 0.09 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.38038 | 0.38038 | 0.38038 | 0.0 | 0.35 Other | | 0.06273 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845837075213, Press = 0.0507659720666804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8021.2031 -8021.2031 -8107.3923 -8107.3923 333.56121 333.56121 24070.896 24070.896 3273.2174 3273.2174 131000 -8026.8317 -8026.8317 -8110.3432 -8110.3432 323.19807 323.19807 24079.99 24079.99 2114.7723 2114.7723 Loop time of 106.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.537 hours/ns, 9.404 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 | 105.8 | 105.8 | 105.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097677 | 0.097677 | 0.097677 | 0.0 | 0.09 Output | 0.00015419 | 0.00015419 | 0.00015419 | 0.0 | 0.00 Modify | 0.3718 | 0.3718 | 0.3718 | 0.0 | 0.35 Other | | 0.06125 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834560740173, Press = 0.200206248732301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8026.8317 -8026.8317 -8110.3432 -8110.3432 323.19807 323.19807 24079.99 24079.99 2114.7723 2114.7723 132000 -8021.0867 -8021.0867 -8106.7244 -8106.7244 331.42658 331.42658 24107.359 24107.359 656.8874 656.8874 Loop time of 108.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.207 hours/ns, 9.196 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 | 108.19 | 108.19 | 108.19 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.09 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.38557 | 0.38557 | 0.38557 | 0.0 | 0.35 Other | | 0.06244 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829424527367, Press = 0.193616667034337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8021.0867 -8021.0867 -8106.7244 -8106.7244 331.42658 331.42658 24107.359 24107.359 656.8874 656.8874 133000 -8016.2196 -8016.2196 -8107.1806 -8107.1806 352.02864 352.02864 24115.994 24115.994 96.369341 96.369341 Loop time of 107.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.999 hours/ns, 9.260 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 | 107.45 | 107.45 | 107.45 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099425 | 0.099425 | 0.099425 | 0.0 | 0.09 Output | 0.00015324 | 0.00015324 | 0.00015324 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 0.35 Other | | 0.06199 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838899671754, Press = 0.100779155128089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8016.2196 -8016.2196 -8107.1806 -8107.1806 352.02864 352.02864 24115.994 24115.994 96.369341 96.369341 134000 -8024.0111 -8024.0111 -8107.1931 -8107.1931 321.92292 321.92292 24118.038 24118.038 -471.60449 -471.60449 Loop time of 106.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.627 hours/ns, 9.376 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 | 106.12 | 106.12 | 106.12 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097911 | 0.097911 | 0.097911 | 0.0 | 0.09 Output | 0.00020025 | 0.00020025 | 0.00020025 | 0.0 | 0.00 Modify | 0.37363 | 0.37363 | 0.37363 | 0.0 | 0.35 Other | | 0.06128 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854353544626, Press = 0.219521230383078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8024.0111 -8024.0111 -8107.1931 -8107.1931 321.92292 321.92292 24118.038 24118.038 -471.60449 -471.60449 135000 -8023.4404 -8023.4404 -8108.7676 -8108.7676 330.22515 330.22515 24146.761 24146.761 -2907.6978 -2907.6978 Loop time of 105.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.250 hours/ns, 9.497 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09655 | 0.09655 | 0.09655 | 0.0 | 0.09 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.36876 | 0.36876 | 0.36876 | 0.0 | 0.35 Other | | 0.06099 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870240430553, Press = 0.383808898931711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8023.4404 -8023.4404 -8108.7676 -8108.7676 330.22515 330.22515 24146.761 24146.761 -2907.6978 -2907.6978 136000 -8022.5794 -8022.5794 -8106.3492 -8106.3492 324.19798 324.19798 24152.069 24152.069 -2861.1971 -2861.1971 Loop time of 108.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.263 hours/ns, 9.179 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 | 108.39 | 108.39 | 108.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.09 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.38944 | 0.38944 | 0.38944 | 0.0 | 0.36 Other | | 0.06302 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876952062591, Press = 0.135065730099696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8022.5794 -8022.5794 -8106.3492 -8106.3492 324.19798 324.19798 24152.069 24152.069 -2861.1971 -2861.1971 137000 -8021.6568 -8021.6568 -8107.8775 -8107.8775 333.68295 333.68295 24142.3 24142.3 -2505.4784 -2505.4784 Loop time of 105.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 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 | 104.52 | 104.52 | 104.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097044 | 0.097044 | 0.097044 | 0.0 | 0.09 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.3683 | 0.3683 | 0.3683 | 0.0 | 0.35 Other | | 0.06128 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872018332942, Press = -0.02987019068263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8021.6568 -8021.6568 -8107.8775 -8107.8775 333.68295 333.68295 24142.3 24142.3 -2505.4784 -2505.4784 138000 -8023.0347 -8023.0347 -8107.7648 -8107.7648 327.91405 327.91405 24130.287 24130.287 -1551.9522 -1551.9522 Loop time of 107.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.884 hours/ns, 9.295 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 | 107.04 | 107.04 | 107.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.09 Output | 0.00019654 | 0.00019654 | 0.00019654 | 0.0 | 0.00 Modify | 0.38242 | 0.38242 | 0.38242 | 0.0 | 0.36 Other | | 0.06193 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878034103511, Press = -0.156012994465892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8023.0347 -8023.0347 -8107.7648 -8107.7648 327.91405 327.91405 24130.287 24130.287 -1551.9522 -1551.9522 139000 -8018.0935 -8018.0935 -8105.1239 -8105.1239 336.81659 336.81659 24126.967 24126.967 -734.29311 -734.29311 Loop time of 105.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.261 hours/ns, 9.493 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 | 104.81 | 104.81 | 104.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096274 | 0.096274 | 0.096274 | 0.0 | 0.09 Output | 0.0001511 | 0.0001511 | 0.0001511 | 0.0 | 0.00 Modify | 0.36782 | 0.36782 | 0.36782 | 0.0 | 0.35 Other | | 0.06105 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895232531334, Press = -0.265565169625713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8018.0935 -8018.0935 -8105.1239 -8105.1239 336.81659 336.81659 24126.967 24126.967 -734.29311 -734.29311 140000 -8023.3588 -8023.3588 -8108.4376 -8108.4376 329.26392 329.26392 24110.888 24110.888 -108.47256 -108.47256 Loop time of 108.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.085 hours/ns, 9.233 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 | 107.76 | 107.76 | 107.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099204 | 0.099204 | 0.099204 | 0.0 | 0.09 Output | 0.00021351 | 0.00021351 | 0.00021351 | 0.0 | 0.00 Modify | 0.38206 | 0.38206 | 0.38206 | 0.0 | 0.35 Other | | 0.06243 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902204108644, Press = -0.12299124032282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8023.3588 -8023.3588 -8108.4376 -8108.4376 329.26392 329.26392 24110.888 24110.888 -108.47256 -108.47256 141000 -8020.7837 -8020.7837 -8108.4052 -8108.4052 339.10411 339.10411 24112.182 24112.182 10.584166 10.584166 Loop time of 111.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.979 hours/ns, 8.967 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 | 110.96 | 110.96 | 110.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 0.09 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.40049 | 0.40049 | 0.40049 | 0.0 | 0.36 Other | | 0.06265 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893131628245, Press = -0.138642232249829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8020.7837 -8020.7837 -8108.4052 -8108.4052 339.10411 339.10411 24112.182 24112.182 10.584166 10.584166 142000 -8024.8765 -8024.8765 -8109.058 -8109.058 325.79109 325.79109 24111.584 24111.584 -224.30013 -224.30013 Loop time of 111.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.857 hours/ns, 9.002 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 | 110.52 | 110.52 | 110.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.09 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.39612 | 0.39612 | 0.39612 | 0.0 | 0.36 Other | | 0.06337 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879525195655, Press = -0.141169461667885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8024.8765 -8024.8765 -8109.058 -8109.058 325.79109 325.79109 24111.584 24111.584 -224.30013 -224.30013 143000 -8021.0384 -8021.0384 -8107.081 -8107.081 332.9937 332.9937 24116.485 24116.485 -234.60163 -234.60163 Loop time of 106.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.663 hours/ns, 9.365 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 | 106.25 | 106.25 | 106.25 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099066 | 0.099066 | 0.099066 | 0.0 | 0.09 Output | 0.00021464 | 0.00021464 | 0.00021464 | 0.0 | 0.00 Modify | 0.37778 | 0.37778 | 0.37778 | 0.0 | 0.35 Other | | 0.06172 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8823787644, Press = -0.13748570900501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8021.0384 -8021.0384 -8107.081 -8107.081 332.9937 332.9937 24116.485 24116.485 -234.60163 -234.60163 144000 -8019.5764 -8019.5764 -8104.8841 -8104.8841 330.1495 330.1495 24113.591 24113.591 250.75801 250.75801 Loop time of 108.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.098 hours/ns, 9.229 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 | 107.81 | 107.81 | 107.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099808 | 0.099808 | 0.099808 | 0.0 | 0.09 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.3848 | 0.3848 | 0.3848 | 0.0 | 0.36 Other | | 0.06227 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891058053146, Press = -0.011285889456504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8019.5764 -8019.5764 -8104.8841 -8104.8841 330.1495 330.1495 24113.591 24113.591 250.75801 250.75801 145000 -8023.9613 -8023.9613 -8110.0369 -8110.0369 333.12135 333.12135 24114.22 24114.22 -424.69481 -424.69481 Loop time of 104.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.008 hours/ns, 9.576 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 | 103.9 | 103.9 | 103.9 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097437 | 0.097437 | 0.097437 | 0.0 | 0.09 Output | 0.00015499 | 0.00015499 | 0.00015499 | 0.0 | 0.00 Modify | 0.36625 | 0.36625 | 0.36625 | 0.0 | 0.35 Other | | 0.06088 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913464180154, Press = 0.101208235053843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8023.9613 -8023.9613 -8110.0369 -8110.0369 333.12135 333.12135 24114.22 24114.22 -424.69481 -424.69481 146000 -8020.22 -8020.22 -8105.3619 -8105.3619 329.50806 329.50806 24131.392 24131.392 -1199.3611 -1199.3611 Loop time of 106.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.549 hours/ns, 9.400 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097999 | 0.097999 | 0.097999 | 0.0 | 0.09 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.3757 | 0.3757 | 0.3757 | 0.0 | 0.35 Other | | 0.06139 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920315196229, Press = 0.16425907901121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8020.22 -8020.22 -8105.3619 -8105.3619 329.50806 329.50806 24131.392 24131.392 -1199.3611 -1199.3611 147000 -8024.8163 -8024.8163 -8108.9392 -8108.9392 325.56465 325.56465 24141.168 24141.168 -2493.896 -2493.896 Loop time of 107.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.817 hours/ns, 9.316 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 | 106.8 | 106.8 | 106.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098139 | 0.098139 | 0.098139 | 0.0 | 0.09 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.38009 | 0.38009 | 0.38009 | 0.0 | 0.35 Other | | 0.06163 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922935892915, Press = 0.132563395370695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8024.8163 -8024.8163 -8108.9392 -8108.9392 325.56465 325.56465 24141.168 24141.168 -2493.896 -2493.896 148000 -8021.001 -8021.001 -8108.4707 -8108.4707 338.5169 338.5169 24160.409 24160.409 -3643.7788 -3643.7788 Loop time of 107.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.841 hours/ns, 9.309 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 | 106.89 | 106.89 | 106.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099208 | 0.099208 | 0.099208 | 0.0 | 0.09 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.37902 | 0.37902 | 0.37902 | 0.0 | 0.35 Other | | 0.0615 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910740067374, Press = -0.0253010618966631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8021.001 -8021.001 -8108.4707 -8108.4707 338.5169 338.5169 24160.409 24160.409 -3643.7788 -3643.7788 149000 -8025.5297 -8025.5297 -8110.0192 -8110.0192 326.98314 326.98314 24138.434 24138.434 -2328.3729 -2328.3729 Loop time of 107.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.879 hours/ns, 9.297 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 | 107.02 | 107.02 | 107.02 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099611 | 0.099611 | 0.099611 | 0.0 | 0.09 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 0.35 Other | | 0.06215 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898223835212, Press = -0.203929807903955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8025.5297 -8025.5297 -8110.0192 -8110.0192 326.98314 326.98314 24138.434 24138.434 -2328.3729 -2328.3729 150000 -8022.6785 -8022.6785 -8108.4688 -8108.4688 332.01707 332.01707 24122.945 24122.945 -1002.7449 -1002.7449 Loop time of 105.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.238 hours/ns, 9.501 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 | 104.73 | 104.73 | 104.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098011 | 0.098011 | 0.098011 | 0.0 | 0.09 Output | 0.00019779 | 0.00019779 | 0.00019779 | 0.0 | 0.00 Modify | 0.36928 | 0.36928 | 0.36928 | 0.0 | 0.35 Other | | 0.06122 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908591037036, Press = -0.274174310005596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8022.6785 -8022.6785 -8108.4688 -8108.4688 332.01707 332.01707 24122.945 24122.945 -1002.7449 -1002.7449 151000 -8025.0198 -8025.0198 -8109.2973 -8109.2973 326.16279 326.16279 24117.068 24117.068 -566.00345 -566.00345 Loop time of 104.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.124 hours/ns, 9.538 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 | 104.32 | 104.32 | 104.32 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096833 | 0.096833 | 0.096833 | 0.0 | 0.09 Output | 0.00015676 | 0.00015676 | 0.00015676 | 0.0 | 0.00 Modify | 0.36535 | 0.36535 | 0.36535 | 0.0 | 0.35 Other | | 0.06126 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913700068824, Press = -0.2355571843862 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8025.0198 -8025.0198 -8109.2973 -8109.2973 326.16279 326.16279 24117.068 24117.068 -566.00345 -566.00345 152000 -8020.3253 -8020.3253 -8108.0605 -8108.0605 339.54394 339.54394 24127.153 24127.153 -1104.6007 -1104.6007 Loop time of 103.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.834 hours/ns, 9.634 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 | 103.28 | 103.28 | 103.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096074 | 0.096074 | 0.096074 | 0.0 | 0.09 Output | 0.00020012 | 0.00020012 | 0.00020012 | 0.0 | 0.00 Modify | 0.36176 | 0.36176 | 0.36176 | 0.0 | 0.35 Other | | 0.06052 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906443217396, Press = -0.335463037722354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8020.3253 -8020.3253 -8108.0605 -8108.0605 339.54394 339.54394 24127.153 24127.153 -1104.6007 -1104.6007 153000 -8025.0295 -8025.0295 -8107.3957 -8107.3957 318.76594 318.76594 24119.045 24119.045 -600.88991 -600.88991 Loop time of 108.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.161 hours/ns, 9.210 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 | 108.03 | 108.03 | 108.03 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099987 | 0.099987 | 0.099987 | 0.0 | 0.09 Output | 0.00043792 | 0.00043792 | 0.00043792 | 0.0 | 0.00 Modify | 0.38405 | 0.38405 | 0.38405 | 0.0 | 0.35 Other | | 0.06205 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896380335102, Press = -0.742805689081822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8025.0295 -8025.0295 -8107.3957 -8107.3957 318.76594 318.76594 24119.045 24119.045 -600.88991 -600.88991 154000 -8022.4757 -8022.4757 -8107.5916 -8107.5916 329.4075 329.4075 24101.598 24101.598 771.61172 771.61172 Loop time of 109.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.314 hours/ns, 9.163 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 | 108.58 | 108.58 | 108.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.09 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.38917 | 0.38917 | 0.38917 | 0.0 | 0.36 Other | | 0.06219 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893424515737, Press = -0.802112128881137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8022.4757 -8022.4757 -8107.5916 -8107.5916 329.4075 329.4075 24101.598 24101.598 771.61172 771.61172 155000 -8024.1261 -8024.1261 -8109.0764 -8109.0764 328.76659 328.76659 24094.166 24094.166 1145.2147 1145.2147 Loop time of 105.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.430 hours/ns, 9.439 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 | 105.41 | 105.41 | 105.41 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098588 | 0.098588 | 0.098588 | 0.0 | 0.09 Output | 0.00015222 | 0.00015222 | 0.00015222 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 0.35 Other | | 0.06201 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890996178979, Press = -0.520492428700104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8024.1261 -8024.1261 -8109.0764 -8109.0764 328.76659 328.76659 24094.166 24094.166 1145.2147 1145.2147 156000 -8021.8824 -8021.8824 -8107.4755 -8107.4755 331.25445 331.25445 24091.486 24091.486 1596.1902 1596.1902 Loop time of 107.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.837 hours/ns, 9.310 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 | 106.87 | 106.87 | 106.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099173 | 0.099173 | 0.099173 | 0.0 | 0.09 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.37852 | 0.37852 | 0.37852 | 0.0 | 0.35 Other | | 0.06155 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870065548071, Press = -0.346461448098383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8021.8824 -8021.8824 -8107.4755 -8107.4755 331.25445 331.25445 24091.486 24091.486 1596.1902 1596.1902 157000 -8020.8371 -8020.8371 -8108.3493 -8108.3493 338.68149 338.68149 24088.37 24088.37 1826.978 1826.978 Loop time of 104.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.937 hours/ns, 9.599 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 | 103.65 | 103.65 | 103.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09698 | 0.09698 | 0.09698 | 0.0 | 0.09 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.36397 | 0.36397 | 0.36397 | 0.0 | 0.35 Other | | 0.06007 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874299580303, Press = -0.300187412744638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8020.8371 -8020.8371 -8108.3493 -8108.3493 338.68149 338.68149 24088.37 24088.37 1826.978 1826.978 158000 -8021.1187 -8021.1187 -8107.6291 -8107.6291 334.80434 334.80434 24075.779 24075.779 2797.8708 2797.8708 Loop time of 109.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.332 hours/ns, 9.158 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 | 108.64 | 108.64 | 108.64 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.09 Output | 0.00015237 | 0.00015237 | 0.00015237 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 0.36 Other | | 0.06239 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864169181215, Press = -0.179751459585938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8021.1187 -8021.1187 -8107.6291 -8107.6291 334.80434 334.80434 24075.779 24075.779 2797.8708 2797.8708 159000 -8022.3849 -8022.3849 -8110.61 -8110.61 341.44037 341.44037 24043.951 24043.951 5075.6587 5075.6587 Loop time of 104.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.120 hours/ns, 9.539 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 | 104.3 | 104.3 | 104.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09862 | 0.09862 | 0.09862 | 0.0 | 0.09 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.36871 | 0.36871 | 0.36871 | 0.0 | 0.35 Other | | 0.06096 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856207014792, Press = 0.247879498507924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8022.3849 -8022.3849 -8110.61 -8110.61 341.44037 341.44037 24043.951 24043.951 5075.6587 5075.6587 160000 -8020.6513 -8020.6513 -8107.7373 -8107.7373 337.03202 337.03202 24068.934 24068.934 3442.4439 3442.4439 Loop time of 108.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.225 hours/ns, 9.190 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 | 108.26 | 108.26 | 108.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10144 | 0.10144 | 0.10144 | 0.0 | 0.09 Output | 0.00019467 | 0.00019467 | 0.00019467 | 0.0 | 0.00 Modify | 0.38964 | 0.38964 | 0.38964 | 0.0 | 0.36 Other | | 0.06236 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843891506861, Press = 0.470452539774047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8020.6513 -8020.6513 -8107.7373 -8107.7373 337.03202 337.03202 24068.934 24068.934 3442.4439 3442.4439 161000 -8026.5117 -8026.5117 -8109.8103 -8109.8103 322.37392 322.37392 24090.742 24090.742 1247.5165 1247.5165 Loop time of 110.108 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.586 hours/ns, 9.082 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 | 109.55 | 109.55 | 109.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.09 Output | 0.00015279 | 0.00015279 | 0.00015279 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 0.36 Other | | 0.06274 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83941582815, Press = 0.237161720982085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8026.5117 -8026.5117 -8109.8103 -8109.8103 322.37392 322.37392 24090.742 24090.742 1247.5165 1247.5165 162000 -8021.7607 -8021.7607 -8106.8481 -8106.8481 329.29682 329.29682 24103.33 24103.33 659.48677 659.48677 Loop time of 107.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.829 hours/ns, 9.312 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 | 106.84 | 106.84 | 106.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099025 | 0.099025 | 0.099025 | 0.0 | 0.09 Output | 0.00015551 | 0.00015551 | 0.00015551 | 0.0 | 0.00 Modify | 0.38075 | 0.38075 | 0.38075 | 0.0 | 0.35 Other | | 0.06241 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822996394593, Press = 0.240236232539146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8021.7607 -8021.7607 -8106.8481 -8106.8481 329.29682 329.29682 24103.33 24103.33 659.48677 659.48677 163000 -8022.929 -8022.929 -8108.0394 -8108.0394 329.38608 329.38608 24109.981 24109.981 53.029804 53.029804 Loop time of 108.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.180 hours/ns, 9.204 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 | 108.1 | 108.1 | 108.1 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.09 Output | 0.00015177 | 0.00015177 | 0.00015177 | 0.0 | 0.00 Modify | 0.38505 | 0.38505 | 0.38505 | 0.0 | 0.35 Other | | 0.06248 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829914466079, Press = 0.216728903686633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8022.929 -8022.929 -8108.0394 -8108.0394 329.38608 329.38608 24109.981 24109.981 53.029804 53.029804 164000 -8021.4594 -8021.4594 -8106.3562 -8106.3562 328.55934 328.55934 24127.466 24127.466 -1038.9271 -1038.9271 Loop time of 108.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.155 hours/ns, 9.212 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 | 108.01 | 108.01 | 108.01 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099657 | 0.099657 | 0.099657 | 0.0 | 0.09 Output | 0.0001844 | 0.0001844 | 0.0001844 | 0.0 | 0.00 Modify | 0.38312 | 0.38312 | 0.38312 | 0.0 | 0.35 Other | | 0.0622 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829551159041, Press = 0.353886137526514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8021.4594 -8021.4594 -8106.3562 -8106.3562 328.55934 328.55934 24127.466 24127.466 -1038.9271 -1038.9271 165000 -8022.4375 -8022.4375 -8108.2871 -8108.2871 332.24671 332.24671 24151.307 24151.307 -3105.6498 -3105.6498 Loop time of 110.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.620 hours/ns, 9.072 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 | 109.67 | 109.67 | 109.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.09 Output | 0.00015301 | 0.00015301 | 0.00015301 | 0.0 | 0.00 Modify | 0.39437 | 0.39437 | 0.39437 | 0.0 | 0.36 Other | | 0.06333 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127892.0 ave 127892 max 127892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127892 Ave neighs/atom = 63.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83081876492, Press = 0.537100006528087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8022.4375 -8022.4375 -8108.2871 -8108.2871 332.24671 332.24671 24151.307 24151.307 -3105.6498 -3105.6498 166000 -8021.2426 -8021.2426 -8108.4246 -8108.4246 337.4032 337.4032 24150.745 24150.745 -2907.3535 -2907.3535 Loop time of 104.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.015 hours/ns, 9.574 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 | 103.93 | 103.93 | 103.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096186 | 0.096186 | 0.096186 | 0.0 | 0.09 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.36625 | 0.36625 | 0.36625 | 0.0 | 0.35 Other | | 0.06093 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824983191234, Press = 0.269488176774204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8021.2426 -8021.2426 -8108.4246 -8108.4246 337.4032 337.4032 24150.745 24150.745 -2907.3535 -2907.3535 167000 -8024.0227 -8024.0227 -8109.3909 -8109.3909 330.3837 330.3837 24142.983 24142.983 -2692.183 -2692.183 Loop time of 106.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.462 hours/ns, 9.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.53 | 105.53 | 105.53 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098179 | 0.098179 | 0.098179 | 0.0 | 0.09 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.37341 | 0.37341 | 0.37341 | 0.0 | 0.35 Other | | 0.06186 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817959719539, Press = 0.0330137958264104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8024.0227 -8024.0227 -8109.3909 -8109.3909 330.3837 330.3837 24142.983 24142.983 -2692.183 -2692.183 168000 -8020.3266 -8020.3266 -8106.2091 -8106.2091 332.37428 332.37428 24146.565 24146.565 -2397.9016 -2397.9016 Loop time of 107.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.805 hours/ns, 9.320 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 | 106.76 | 106.76 | 106.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099555 | 0.099555 | 0.099555 | 0.0 | 0.09 Output | 0.00015362 | 0.00015362 | 0.00015362 | 0.0 | 0.00 Modify | 0.37954 | 0.37954 | 0.37954 | 0.0 | 0.35 Other | | 0.0621 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802828246105, Press = -0.0999215799261472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8020.3266 -8020.3266 -8106.2091 -8106.2091 332.37428 332.37428 24146.565 24146.565 -2397.9016 -2397.9016 169000 -8022.9942 -8022.9942 -8109.4965 -8109.4965 334.77292 334.77292 24139.058 24139.058 -2153.2654 -2153.2654 Loop time of 106.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.456 hours/ns, 9.430 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 | 105.51 | 105.51 | 105.51 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09782 | 0.09782 | 0.09782 | 0.0 | 0.09 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.37564 | 0.37564 | 0.37564 | 0.0 | 0.35 Other | | 0.06168 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 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: 127896.0 ave 127896 max 127896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127896 Ave neighs/atom = 63.948000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807889250826, Press = -0.184092698495774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8022.9942 -8022.9942 -8109.4965 -8109.4965 334.77292 334.77292 24139.058 24139.058 -2153.2654 -2153.2654 170000 -8019.1862 -8019.1862 -8107.8946 -8107.8946 343.31091 343.31091 24145.807 24145.807 -2432.1703 -2432.1703 Loop time of 105.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 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 | 105.26 | 105.26 | 105.26 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097921 | 0.097921 | 0.097921 | 0.0 | 0.09 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.37351 | 0.37351 | 0.37351 | 0.0 | 0.35 Other | | 0.06152 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818778052844, Press = -0.334542071786467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8019.1862 -8019.1862 -8107.8946 -8107.8946 343.31091 343.31091 24145.807 24145.807 -2432.1703 -2432.1703 171000 -8023.3187 -8023.3187 -8107.7724 -8107.7724 326.84455 326.84455 24155.748 24155.748 -3362.2718 -3362.2718 Loop time of 104.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.068 hours/ns, 9.556 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 | 104.12 | 104.12 | 104.12 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096853 | 0.096853 | 0.096853 | 0.0 | 0.09 Output | 0.00015753 | 0.00015753 | 0.00015753 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 0.35 Other | | 0.06173 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816736960374, Press = -0.813067029348597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8023.3187 -8023.3187 -8107.7724 -8107.7724 326.84455 326.84455 24155.748 24155.748 -3362.2718 -3362.2718 172000 -8019.7601 -8019.7601 -8106.5936 -8106.5936 336.05466 336.05466 24127.871 24127.871 -977.54629 -977.54629 Loop time of 105.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 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 | 105.26 | 105.26 | 105.26 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098216 | 0.098216 | 0.098216 | 0.0 | 0.09 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.3728 | 0.3728 | 0.3728 | 0.0 | 0.35 Other | | 0.06135 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816309425891, Press = -0.371892496480922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8019.7601 -8019.7601 -8106.5936 -8106.5936 336.05466 336.05466 24127.871 24127.871 -977.54629 -977.54629 173000 -8024.6208 -8024.6208 -8107.9926 -8107.9926 322.65732 322.65732 24104.602 24104.602 442.96531 442.96531 Loop time of 102.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.494 hours/ns, 9.749 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 | 102.07 | 102.07 | 102.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094726 | 0.094726 | 0.094726 | 0.0 | 0.09 Output | 0.00019659 | 0.00019659 | 0.00019659 | 0.0 | 0.00 Modify | 0.35685 | 0.35685 | 0.35685 | 0.0 | 0.35 Other | | 0.06088 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800562339176, Press = -0.251648311327357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8024.6208 -8024.6208 -8107.9926 -8107.9926 322.65732 322.65732 24104.602 24104.602 442.96531 442.96531 174000 -8020.2355 -8020.2355 -8106.1109 -8106.1109 332.3468 332.3468 24114.027 24114.027 166.75121 166.75121 Loop time of 108.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.037 hours/ns, 9.248 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 | 107.59 | 107.59 | 107.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099792 | 0.099792 | 0.099792 | 0.0 | 0.09 Output | 0.00015228 | 0.00015228 | 0.00015228 | 0.0 | 0.00 Modify | 0.38347 | 0.38347 | 0.38347 | 0.0 | 0.35 Other | | 0.06182 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803091380744, Press = -0.191908705802107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8020.2355 -8020.2355 -8106.1109 -8106.1109 332.3468 332.3468 24114.027 24114.027 166.75121 166.75121 175000 -8022.1039 -8022.1039 -8107.9061 -8107.9061 332.06336 332.06336 24113.791 24113.791 -193.19554 -193.19554 Loop time of 106.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.678 hours/ns, 9.360 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 | 106.3 | 106.3 | 106.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.09 Output | 0.00015394 | 0.00015394 | 0.00015394 | 0.0 | 0.00 Modify | 0.37972 | 0.37972 | 0.37972 | 0.0 | 0.36 Other | | 0.06255 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788935630671, Press = -0.350563119427514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8022.1039 -8022.1039 -8107.9061 -8107.9061 332.06336 332.06336 24113.791 24113.791 -193.19554 -193.19554 176000 -8026.1965 -8026.1965 -8110.8986 -8110.8986 327.80594 327.80594 24101.389 24101.389 320.22939 320.22939 Loop time of 102.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.401 hours/ns, 9.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.74 | 101.74 | 101.74 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09431 | 0.09431 | 0.09431 | 0.0 | 0.09 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.35285 | 0.35285 | 0.35285 | 0.0 | 0.35 Other | | 0.0605 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774916726416, Press = -0.707185941073141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8026.1965 -8026.1965 -8110.8986 -8110.8986 327.80594 327.80594 24101.389 24101.389 320.22939 320.22939 177000 -8021.1314 -8021.1314 -8107.3043 -8107.3043 333.49799 333.49799 24095.808 24095.808 1342.5791 1342.5791 Loop time of 106.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.554 hours/ns, 9.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.86 | 105.86 | 105.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098737 | 0.098737 | 0.098737 | 0.0 | 0.09 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.37505 | 0.37505 | 0.37505 | 0.0 | 0.35 Other | | 0.06142 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772265250019, Press = -0.444508823947254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8021.1314 -8021.1314 -8107.3043 -8107.3043 333.49799 333.49799 24095.808 24095.808 1342.5791 1342.5791 178000 -8022.6493 -8022.6493 -8107.2074 -8107.2074 327.24888 327.24888 24094.187 24094.187 1360.2839 1360.2839 Loop time of 106.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.496 hours/ns, 9.418 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 | 105.65 | 105.65 | 105.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097527 | 0.097527 | 0.097527 | 0.0 | 0.09 Output | 0.00021588 | 0.00021588 | 0.00021588 | 0.0 | 0.00 Modify | 0.37393 | 0.37393 | 0.37393 | 0.0 | 0.35 Other | | 0.0619 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764364733278, Press = -0.185222764500276 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8022.6493 -8022.6493 -8107.2074 -8107.2074 327.24888 327.24888 24094.187 24094.187 1360.2839 1360.2839 179000 -8022.9197 -8022.9197 -8108.0815 -8108.0815 329.58515 329.58515 24089.051 24089.051 1632.5189 1632.5189 Loop time of 107.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.798 hours/ns, 9.322 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 | 106.73 | 106.73 | 106.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099369 | 0.099369 | 0.099369 | 0.0 | 0.09 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 0.36 Other | | 0.06231 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765719675793, Press = -0.172964949753397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8022.9197 -8022.9197 -8108.0815 -8108.0815 329.58515 329.58515 24089.051 24089.051 1632.5189 1632.5189 180000 -8024.9137 -8024.9137 -8107.3888 -8107.3888 319.187 319.187 24075.517 24075.517 2733.1814 2733.1814 Loop time of 104.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.930 hours/ns, 9.602 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 | 103.63 | 103.63 | 103.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096172 | 0.096172 | 0.096172 | 0.0 | 0.09 Output | 0.00015349 | 0.00015349 | 0.00015349 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 0.35 Other | | 0.06076 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746338168812, Press = -0.0365442119532207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8024.9137 -8024.9137 -8107.3888 -8107.3888 319.187 319.187 24075.517 24075.517 2733.1814 2733.1814 181000 -8020.5243 -8020.5243 -8108.3294 -8108.3294 339.81496 339.81496 24051.417 24051.417 4647.0874 4647.0874 Loop time of 106.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.471 hours/ns, 9.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.56 | 105.56 | 105.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097484 | 0.097484 | 0.097484 | 0.0 | 0.09 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.37556 | 0.37556 | 0.37556 | 0.0 | 0.35 Other | | 0.06171 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745710855351, Press = 0.153799371755755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8020.5243 -8020.5243 -8108.3294 -8108.3294 339.81496 339.81496 24051.417 24051.417 4647.0874 4647.0874 182000 -8017.7737 -8017.7737 -8107.2463 -8107.2463 346.26837 346.26837 24068.392 24068.392 3562.2859 3562.2859 Loop time of 102.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.596 hours/ns, 9.714 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 | 102.43 | 102.43 | 102.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094963 | 0.094963 | 0.094963 | 0.0 | 0.09 Output | 0.00018955 | 0.00018955 | 0.00018955 | 0.0 | 0.00 Modify | 0.35734 | 0.35734 | 0.35734 | 0.0 | 0.35 Other | | 0.06039 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752921688277, Press = 0.323626811384313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8017.7737 -8017.7737 -8107.2463 -8107.2463 346.26837 346.26837 24068.392 24068.392 3562.2859 3562.2859 183000 -8023.5067 -8023.5067 -8109.6481 -8109.6481 333.37628 333.37628 24088.955 24088.955 1525.5679 1525.5679 Loop time of 103.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.838 hours/ns, 9.632 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 | 103.3 | 103.3 | 103.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095359 | 0.095359 | 0.095359 | 0.0 | 0.09 Output | 0.0001551 | 0.0001551 | 0.0001551 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 0.35 Other | | 0.06091 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76849936992, Press = 0.276976146011376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8023.5067 -8023.5067 -8109.6481 -8109.6481 333.37628 333.37628 24088.955 24088.955 1525.5679 1525.5679 184000 -8018.798 -8018.798 -8105.5459 -8105.5459 335.72325 335.72325 24104.549 24104.549 848.79813 848.79813 Loop time of 107.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.794 hours/ns, 9.323 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 | 106.72 | 106.72 | 106.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098557 | 0.098557 | 0.098557 | 0.0 | 0.09 Output | 0.0001534 | 0.0001534 | 0.0001534 | 0.0 | 0.00 Modify | 0.37997 | 0.37997 | 0.37997 | 0.0 | 0.35 Other | | 0.06242 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779055459948, Press = 0.287393890947765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8018.798 -8018.798 -8105.5459 -8105.5459 335.72325 335.72325 24104.549 24104.549 848.79813 848.79813 185000 -8023.6262 -8023.6262 -8108.8825 -8108.8825 329.95089 329.95089 24111.386 24111.386 -136.40218 -136.40218 Loop time of 108.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.149 hours/ns, 9.214 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 | 107.99 | 107.99 | 107.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.09 Output | 0.00021605 | 0.00021605 | 0.00021605 | 0.0 | 0.00 Modify | 0.38629 | 0.38629 | 0.38629 | 0.0 | 0.36 Other | | 0.06193 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772344476597, Press = 0.273624357710314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8023.6262 -8023.6262 -8108.8825 -8108.8825 329.95089 329.95089 24111.386 24111.386 -136.40218 -136.40218 186000 -8019.962 -8019.962 -8108.7957 -8108.7957 343.79552 343.79552 24128.278 24128.278 -1272.9741 -1272.9741 Loop time of 109.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.534 hours/ns, 9.097 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 | 109.36 | 109.36 | 109.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.09 Output | 0.00015429 | 0.00015429 | 0.00015429 | 0.0 | 0.00 Modify | 0.39305 | 0.39305 | 0.39305 | 0.0 | 0.36 Other | | 0.06338 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766656039766, Press = 0.372255634293118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8019.962 -8019.962 -8108.7957 -8108.7957 343.79552 343.79552 24128.278 24128.278 -1272.9741 -1272.9741 187000 -8023.7007 -8023.7007 -8106.4067 -8106.4067 320.08105 320.08105 24144.071 24144.071 -2467.4184 -2467.4184 Loop time of 105.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.298 hours/ns, 9.481 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 | 104.94 | 104.94 | 104.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097379 | 0.097379 | 0.097379 | 0.0 | 0.09 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.36815 | 0.36815 | 0.36815 | 0.0 | 0.35 Other | | 0.06138 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773559997661, Press = 0.397587073061964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8023.7007 -8023.7007 -8106.4067 -8106.4067 320.08105 320.08105 24144.071 24144.071 -2467.4184 -2467.4184 188000 -8018.5012 -8018.5012 -8107.4918 -8107.4918 344.40308 344.40308 24156.197 24156.197 -3248.9316 -3248.9316 Loop time of 108.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.161 hours/ns, 9.210 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 | 108.03 | 108.03 | 108.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 0.09 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.38651 | 0.38651 | 0.38651 | 0.0 | 0.36 Other | | 0.0621 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773258441116, Press = 0.302432023320013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8018.5012 -8018.5012 -8107.4918 -8107.4918 344.40308 344.40308 24156.197 24156.197 -3248.9316 -3248.9316 189000 -8022.1989 -8022.1989 -8108.9148 -8108.9148 335.59959 335.59959 24144.996 24144.996 -2769.1656 -2769.1656 Loop time of 110.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.694 hours/ns, 9.050 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 | 109.94 | 109.94 | 109.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.09 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.39449 | 0.39449 | 0.39449 | 0.0 | 0.36 Other | | 0.06234 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779370534129, Press = 0.103134159074937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8022.1989 -8022.1989 -8108.9148 -8108.9148 335.59959 335.59959 24144.996 24144.996 -2769.1656 -2769.1656 190000 -8014.1094 -8014.1094 -8105.6311 -8105.6311 354.1984 354.1984 24144.17 24144.17 -2042.1393 -2042.1393 Loop time of 105.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.281 hours/ns, 9.487 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 | 104.88 | 104.88 | 104.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09726 | 0.09726 | 0.09726 | 0.0 | 0.09 Output | 0.0001944 | 0.0001944 | 0.0001944 | 0.0 | 0.00 Modify | 0.36939 | 0.36939 | 0.36939 | 0.0 | 0.35 Other | | 0.06167 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79317347358, Press = 0.0451109190774693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8014.1094 -8014.1094 -8105.6311 -8105.6311 354.1984 354.1984 24144.17 24144.17 -2042.1393 -2042.1393 191000 -8023.7962 -8023.7962 -8108.7763 -8108.7763 328.88173 328.88173 24122.968 24122.968 -1142.3849 -1142.3849 Loop time of 105.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.200 hours/ns, 9.513 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 | 104.59 | 104.59 | 104.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097552 | 0.097552 | 0.097552 | 0.0 | 0.09 Output | 0.00019782 | 0.00019782 | 0.00019782 | 0.0 | 0.00 Modify | 0.36926 | 0.36926 | 0.36926 | 0.0 | 0.35 Other | | 0.06064 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80639280069, Press = -0.0342511850068171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8023.7962 -8023.7962 -8108.7763 -8108.7763 328.88173 328.88173 24122.968 24122.968 -1142.3849 -1142.3849 192000 -8021.1382 -8021.1382 -8108.1951 -8108.1951 336.9193 336.9193 24127.1 24127.1 -1262.0426 -1262.0426 Loop time of 107.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.995 hours/ns, 9.261 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 | 107.43 | 107.43 | 107.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.09 Output | 0.00015551 | 0.00015551 | 0.00015551 | 0.0 | 0.00 Modify | 0.38407 | 0.38407 | 0.38407 | 0.0 | 0.36 Other | | 0.06219 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807068554415, Press = -0.0623259248318551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8021.1382 -8021.1382 -8108.1951 -8108.1951 336.9193 336.9193 24127.1 24127.1 -1262.0426 -1262.0426 193000 -8020.176 -8020.176 -8108.2304 -8108.2304 340.7796 340.7796 24142.803 24142.803 -2369.215 -2369.215 Loop time of 106.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.651 hours/ns, 9.368 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 | 106.2 | 106.2 | 106.2 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09949 | 0.09949 | 0.09949 | 0.0 | 0.09 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.37892 | 0.37892 | 0.37892 | 0.0 | 0.35 Other | | 0.06264 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816290265221, Press = -0.328136260872984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8020.176 -8020.176 -8108.2304 -8108.2304 340.7796 340.7796 24142.803 24142.803 -2369.215 -2369.215 194000 -8023.2472 -8023.2472 -8107.3891 -8107.3891 325.63787 325.63787 24122.62 24122.62 -927.2678 -927.2678 Loop time of 104.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.109 hours/ns, 9.543 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096945 | 0.096945 | 0.096945 | 0.0 | 0.09 Output | 0.00046764 | 0.00046764 | 0.00046764 | 0.0 | 0.00 Modify | 0.36732 | 0.36732 | 0.36732 | 0.0 | 0.35 Other | | 0.06158 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835354718343, Press = -0.418047966203959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8023.2472 -8023.2472 -8107.3891 -8107.3891 325.63787 325.63787 24122.62 24122.62 -927.2678 -927.2678 195000 -8020.3145 -8020.3145 -8108.017 -8108.017 339.41797 339.41797 24123.043 24123.043 -772.20494 -772.20494 Loop time of 104.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.969 hours/ns, 9.589 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 | 103.76 | 103.76 | 103.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095987 | 0.095987 | 0.095987 | 0.0 | 0.09 Output | 0.00019507 | 0.00019507 | 0.00019507 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 0.35 Other | | 0.06087 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842803569038, Press = -0.35293722584226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8020.3145 -8020.3145 -8108.017 -8108.017 339.41797 339.41797 24123.043 24123.043 -772.20494 -772.20494 196000 -8018.1789 -8018.1789 -8106.7124 -8106.7124 342.63404 342.63404 24117.714 24117.714 -197.5316 -197.5316 Loop time of 104.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.018 hours/ns, 9.573 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 | 103.94 | 103.94 | 103.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096981 | 0.096981 | 0.096981 | 0.0 | 0.09 Output | 0.00025583 | 0.00025583 | 0.00025583 | 0.0 | 0.00 Modify | 0.36662 | 0.36662 | 0.36662 | 0.0 | 0.35 Other | | 0.06065 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840744200588, Press = -0.198738271278667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8018.1789 -8018.1789 -8106.7124 -8106.7124 342.63404 342.63404 24117.714 24117.714 -197.5316 -197.5316 197000 -8022.7309 -8022.7309 -8108.4304 -8108.4304 331.66588 331.66588 24108.331 24108.331 207.29621 207.29621 Loop time of 104.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.956 hours/ns, 9.593 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 | 103.72 | 103.72 | 103.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096813 | 0.096813 | 0.096813 | 0.0 | 0.09 Output | 0.00018874 | 0.00018874 | 0.00018874 | 0.0 | 0.00 Modify | 0.36504 | 0.36504 | 0.36504 | 0.0 | 0.35 Other | | 0.06145 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857650517146, Press = -0.0182318581564543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8022.7309 -8022.7309 -8108.4304 -8108.4304 331.66588 331.66588 24108.331 24108.331 207.29621 207.29621 198000 -8017.6421 -8017.6421 -8105.5931 -8105.5931 340.37919 340.37919 24115.82 24115.82 85.104831 85.104831 Loop time of 103.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.620 hours/ns, 9.706 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 | 102.52 | 102.52 | 102.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096904 | 0.096904 | 0.096904 | 0.0 | 0.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.35939 | 0.35939 | 0.35939 | 0.0 | 0.35 Other | | 0.06015 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865823843307, Press = 0.0633629606919403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8017.6421 -8017.6421 -8105.5931 -8105.5931 340.37919 340.37919 24115.82 24115.82 85.104831 85.104831 199000 -8022.2454 -8022.2454 -8107.0163 -8107.0163 328.07204 328.07204 24111.426 24111.426 50.522905 50.522905 Loop time of 104.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.996 hours/ns, 9.580 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 | 103.86 | 103.86 | 103.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097232 | 0.097232 | 0.097232 | 0.0 | 0.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.36497 | 0.36497 | 0.36497 | 0.0 | 0.35 Other | | 0.06122 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882814925961, Press = 0.098155291736654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8022.2454 -8022.2454 -8107.0163 -8107.0163 328.07204 328.07204 24111.426 24111.426 50.522905 50.522905 200000 -8019.4494 -8019.4494 -8107.9815 -8107.9815 342.62854 342.62854 24120.063 24120.063 -382.28978 -382.28978 Loop time of 104.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.109 hours/ns, 9.543 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097494 | 0.097494 | 0.097494 | 0.0 | 0.09 Output | 0.00015653 | 0.00015653 | 0.00015653 | 0.0 | 0.00 Modify | 0.3676 | 0.3676 | 0.3676 | 0.0 | 0.35 Other | | 0.06119 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88470770257, Press = 0.119579017274225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8019.4494 -8019.4494 -8107.9815 -8107.9815 342.62854 342.62854 24120.063 24120.063 -382.28978 -382.28978 201000 -8021.2527 -8021.2527 -8106.9686 -8106.9686 331.72963 331.72963 24122.549 24122.549 -624.09925 -624.09925 Loop time of 105.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.259 hours/ns, 9.494 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 | 104.8 | 104.8 | 104.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097259 | 0.097259 | 0.097259 | 0.0 | 0.09 Output | 0.00015272 | 0.00015272 | 0.00015272 | 0.0 | 0.00 Modify | 0.37054 | 0.37054 | 0.37054 | 0.0 | 0.35 Other | | 0.06143 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887542119646, Press = 0.17130959926183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8021.2527 -8021.2527 -8106.9686 -8106.9686 331.72963 331.72963 24122.549 24122.549 -624.09925 -624.09925 202000 -8019.1268 -8019.1268 -8103.9798 -8103.9798 328.39 328.39 24138.104 24138.104 -1481.32 -1481.32 Loop time of 104.528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.036 hours/ns, 9.567 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 | 104 | 104 | 104 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097145 | 0.097145 | 0.097145 | 0.0 | 0.09 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.36713 | 0.36713 | 0.36713 | 0.0 | 0.35 Other | | 0.06138 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90524741118, Press = 0.161156603555987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8019.1268 -8019.1268 -8103.9798 -8103.9798 328.39 328.39 24138.104 24138.104 -1481.32 -1481.32 203000 -8022.2162 -8022.2162 -8106.4523 -8106.4523 326.00237 326.00237 24156.133 24156.133 -3232.5047 -3232.5047 Loop time of 106.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.411 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 | 105.73 | 105.73 | 105.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097982 | 0.097982 | 0.097982 | 0.0 | 0.09 Output | 0.00019709 | 0.00019709 | 0.00019709 | 0.0 | 0.00 Modify | 0.37805 | 0.37805 | 0.37805 | 0.0 | 0.36 Other | | 0.06122 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909563416332, Press = 0.122556357373827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8022.2162 -8022.2162 -8106.4523 -8106.4523 326.00237 326.00237 24156.133 24156.133 -3232.5047 -3232.5047 204000 -8020.9642 -8020.9642 -8105.8293 -8105.8293 328.4369 328.4369 24161.324 24161.324 -3474.7885 -3474.7885 Loop time of 106.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.605 hours/ns, 9.383 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 | 106.04 | 106.04 | 106.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098813 | 0.098813 | 0.098813 | 0.0 | 0.09 Output | 0.00025243 | 0.00025243 | 0.00025243 | 0.0 | 0.00 Modify | 0.37777 | 0.37777 | 0.37777 | 0.0 | 0.35 Other | | 0.06195 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910251248899, Press = -0.0377288577743896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8020.9642 -8020.9642 -8105.8293 -8105.8293 328.4369 328.4369 24161.324 24161.324 -3474.7885 -3474.7885 205000 -8023.4587 -8023.4587 -8107.6986 -8107.6986 326.01733 326.01733 24128.552 24128.552 -1413.3895 -1413.3895 Loop time of 107.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.866 hours/ns, 9.301 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 | 106.98 | 106.98 | 106.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 0.09 Output | 0.00019794 | 0.00019794 | 0.00019794 | 0.0 | 0.00 Modify | 0.38188 | 0.38188 | 0.38188 | 0.0 | 0.36 Other | | 0.06221 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926207040171, Press = -0.0759759165644317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8023.4587 -8023.4587 -8107.6986 -8107.6986 326.01733 326.01733 24128.552 24128.552 -1413.3895 -1413.3895 206000 -8020.2468 -8020.2468 -8108.2216 -8108.2216 340.47156 340.47156 24121.837 24121.837 -794.90132 -794.90132 Loop time of 105.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.440 hours/ns, 9.435 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 | 105.45 | 105.45 | 105.45 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097497 | 0.097497 | 0.097497 | 0.0 | 0.09 Output | 0.00017049 | 0.00017049 | 0.00017049 | 0.0 | 0.00 Modify | 0.37456 | 0.37456 | 0.37456 | 0.0 | 0.35 Other | | 0.06174 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127902.0 ave 127902 max 127902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127902 Ave neighs/atom = 63.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929236873702, Press = -0.0300611565634638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8020.2468 -8020.2468 -8108.2216 -8108.2216 340.47156 340.47156 24121.837 24121.837 -794.90132 -794.90132 207000 -8023.0854 -8023.0854 -8110.1745 -8110.1745 337.04379 337.04379 24120.39 24120.39 -925.70129 -925.70129 Loop time of 103.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 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 | 102.82 | 102.82 | 102.82 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096914 | 0.096914 | 0.096914 | 0.0 | 0.09 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.36163 | 0.36163 | 0.36163 | 0.0 | 0.35 Other | | 0.06052 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925283083356, Press = -0.0380200040182331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8023.0854 -8023.0854 -8110.1745 -8110.1745 337.04379 337.04379 24120.39 24120.39 -925.70129 -925.70129 208000 -8024.1044 -8024.1044 -8109.2905 -8109.2905 329.67893 329.67893 24117.337 24117.337 -680.70186 -680.70186 Loop time of 104.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.943 hours/ns, 9.597 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 | 103.67 | 103.67 | 103.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09682 | 0.09682 | 0.09682 | 0.0 | 0.09 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 0.35 Other | | 0.06136 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914859105255, Press = -0.11479299956954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8024.1044 -8024.1044 -8109.2905 -8109.2905 329.67893 329.67893 24117.337 24117.337 -680.70186 -680.70186 209000 -8022.1938 -8022.1938 -8109.0175 -8109.0175 336.01637 336.01637 24115.353 24115.353 -268.83112 -268.83112 Loop time of 103.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.859 hours/ns, 9.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.37 | 103.37 | 103.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096996 | 0.096996 | 0.096996 | 0.0 | 0.09 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.36508 | 0.36508 | 0.36508 | 0.0 | 0.35 Other | | 0.06101 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918384034883, Press = -0.253873155973578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8022.1938 -8022.1938 -8109.0175 -8109.0175 336.01637 336.01637 24115.353 24115.353 -268.83112 -268.83112 210000 -8023.5175 -8023.5175 -8109.7322 -8109.7322 333.65985 333.65985 24106.974 24106.974 231.0831 231.0831 Loop time of 107.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.857 hours/ns, 9.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.94 | 106.94 | 106.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099612 | 0.099612 | 0.099612 | 0.0 | 0.09 Output | 0.00015353 | 0.00015353 | 0.00015353 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 0.36 Other | | 0.06182 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906079012107, Press = -0.199137212542311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8023.5175 -8023.5175 -8109.7322 -8109.7322 333.65985 333.65985 24106.974 24106.974 231.0831 231.0831 211000 -8019.3833 -8019.3833 -8106.6615 -8106.6615 337.77577 337.77577 24099.769 24099.769 1091.758 1091.758 Loop time of 104.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.136 hours/ns, 9.534 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 | 104.36 | 104.36 | 104.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097089 | 0.097089 | 0.097089 | 0.0 | 0.09 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.3693 | 0.3693 | 0.3693 | 0.0 | 0.35 Other | | 0.06155 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898048004346, Press = -0.291568704537125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8019.3833 -8019.3833 -8106.6615 -8106.6615 337.77577 337.77577 24099.769 24099.769 1091.758 1091.758 212000 -8027.5778 -8027.5778 -8109.8221 -8109.8221 318.2936 318.2936 24070.373 24070.373 2778.9607 2778.9607 Loop time of 106.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.480 hours/ns, 9.423 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 | 105.59 | 105.59 | 105.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097968 | 0.097968 | 0.097968 | 0.0 | 0.09 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.37391 | 0.37391 | 0.37391 | 0.0 | 0.35 Other | | 0.06195 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892689555161, Press = -0.312371855464984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8027.5778 -8027.5778 -8109.8221 -8109.8221 318.2936 318.2936 24070.373 24070.373 2778.9607 2778.9607 213000 -8019.3072 -8019.3072 -8106.8775 -8106.8775 338.90612 338.90612 24073.925 24073.925 3244.4164 3244.4164 Loop time of 107.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.913 hours/ns, 9.286 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 | 107.14 | 107.14 | 107.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099958 | 0.099958 | 0.099958 | 0.0 | 0.09 Output | 0.00024589 | 0.00024589 | 0.00024589 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 0.36 Other | | 0.06217 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884056931372, Press = -0.19810006812864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8019.3072 -8019.3072 -8106.8775 -8106.8775 338.90612 338.90612 24073.925 24073.925 3244.4164 3244.4164 214000 -8020.7818 -8020.7818 -8107.5489 -8107.5489 335.79766 335.79766 24091.229 24091.229 1663.4575 1663.4575 Loop time of 109.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.383 hours/ns, 9.142 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 | 108.82 | 108.82 | 108.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.09 Output | 0.0001535 | 0.0001535 | 0.0001535 | 0.0 | 0.00 Modify | 0.39142 | 0.39142 | 0.39142 | 0.0 | 0.36 Other | | 0.06291 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883136290044, Press = -0.0422610262291756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8020.7818 -8020.7818 -8107.5489 -8107.5489 335.79766 335.79766 24091.229 24091.229 1663.4575 1663.4575 215000 -8021.8212 -8021.8212 -8109.3446 -8109.3446 338.72493 338.72493 24095.304 24095.304 1184.3048 1184.3048 Loop time of 107.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.794 hours/ns, 9.323 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 | 106.72 | 106.72 | 106.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 0.09 Output | 0.000154 | 0.000154 | 0.000154 | 0.0 | 0.00 Modify | 0.38008 | 0.38008 | 0.38008 | 0.0 | 0.35 Other | | 0.06169 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899016738473, Press = 0.00458089948625461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8021.8212 -8021.8212 -8109.3446 -8109.3446 338.72493 338.72493 24095.304 24095.304 1184.3048 1184.3048 216000 -8018.9677 -8018.9677 -8104.3342 -8104.3342 330.37712 330.37712 24097.101 24097.101 1588.1219 1588.1219 Loop time of 105.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.364 hours/ns, 9.460 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 | 105.18 | 105.18 | 105.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096864 | 0.096864 | 0.096864 | 0.0 | 0.09 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.36971 | 0.36971 | 0.36971 | 0.0 | 0.35 Other | | 0.06133 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90697628186, Press = 0.0481193003709896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8018.9677 -8018.9677 -8104.3342 -8104.3342 330.37712 330.37712 24097.101 24097.101 1588.1219 1588.1219 217000 -8023.2395 -8023.2395 -8108.0517 -8108.0517 328.23224 328.23224 24087.695 24087.695 1881.5648 1881.5648 Loop time of 104.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.949 hours/ns, 9.596 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 | 103.69 | 103.69 | 103.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096315 | 0.096315 | 0.096315 | 0.0 | 0.09 Output | 0.00017248 | 0.00017248 | 0.00017248 | 0.0 | 0.00 Modify | 0.36317 | 0.36317 | 0.36317 | 0.0 | 0.35 Other | | 0.06141 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923955572032, Press = 0.272721429483207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8023.2395 -8023.2395 -8108.0517 -8108.0517 328.23224 328.23224 24087.695 24087.695 1881.5648 1881.5648 218000 -8022.542 -8022.542 -8107.4537 -8107.4537 328.61701 328.61701 24091.79 24091.79 1498.7181 1498.7181 Loop time of 106.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.621 hours/ns, 9.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.1 | 106.1 | 106.1 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098659 | 0.098659 | 0.098659 | 0.0 | 0.09 Output | 0.00024082 | 0.00024082 | 0.00024082 | 0.0 | 0.00 Modify | 0.37398 | 0.37398 | 0.37398 | 0.0 | 0.35 Other | | 0.0611 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924988729799, Press = 0.600654675653561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8022.542 -8022.542 -8107.4537 -8107.4537 328.61701 328.61701 24091.79 24091.79 1498.7181 1498.7181 219000 -8022.1932 -8022.1932 -8106.711 -8106.711 327.09266 327.09266 24110.532 24110.532 223.53208 223.53208 Loop time of 106.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.659 hours/ns, 9.366 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 | 106.23 | 106.23 | 106.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099404 | 0.099404 | 0.099404 | 0.0 | 0.09 Output | 0.00019688 | 0.00019688 | 0.00019688 | 0.0 | 0.00 Modify | 0.37931 | 0.37931 | 0.37931 | 0.0 | 0.36 Other | | 0.06147 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927342724578, Press = 0.42724645844176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8022.1932 -8022.1932 -8106.711 -8106.711 327.09266 327.09266 24110.532 24110.532 223.53208 223.53208 220000 -8023.4496 -8023.4496 -8108.1663 -8108.1663 327.86244 327.86244 24119.804 24119.804 -675.22608 -675.22608 Loop time of 105.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.394 hours/ns, 9.450 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 | 105.29 | 105.29 | 105.29 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097729 | 0.097729 | 0.097729 | 0.0 | 0.09 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 0.35 Other | | 0.06182 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915689624409, Press = 0.33778645699175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8023.4496 -8023.4496 -8108.1663 -8108.1663 327.86244 327.86244 24119.804 24119.804 -675.22608 -675.22608 221000 -8021.188 -8021.188 -8109.6152 -8109.6152 342.22263 342.22263 24129.572 24129.572 -1549.6501 -1549.6501 Loop time of 104.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.163 hours/ns, 9.525 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 | 104.46 | 104.46 | 104.46 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098368 | 0.098368 | 0.098368 | 0.0 | 0.09 Output | 0.0001531 | 0.0001531 | 0.0001531 | 0.0 | 0.00 Modify | 0.36844 | 0.36844 | 0.36844 | 0.0 | 0.35 Other | | 0.06159 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919427497617, Press = 0.168947859048242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8021.188 -8021.188 -8109.6152 -8109.6152 342.22263 342.22263 24129.572 24129.572 -1549.6501 -1549.6501 222000 -8016.8179 -8016.8179 -8105.335 -8105.335 342.57021 342.57021 24138.581 24138.581 -1540.6863 -1540.6863 Loop time of 105.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.235 hours/ns, 9.501 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 | 104.72 | 104.72 | 104.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098373 | 0.098373 | 0.098373 | 0.0 | 0.09 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36979 | 0.36979 | 0.36979 | 0.0 | 0.35 Other | | 0.06069 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92509603277, Press = 0.173392310899423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8016.8179 -8016.8179 -8105.335 -8105.335 342.57021 342.57021 24138.581 24138.581 -1540.6863 -1540.6863 223000 -8023.8222 -8023.8222 -8108.6709 -8108.6709 328.37349 328.37349 24148.624 24148.624 -2908.1095 -2908.1095 Loop time of 103.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.670 hours/ns, 9.689 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 | 102.7 | 102.7 | 102.7 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095739 | 0.095739 | 0.095739 | 0.0 | 0.09 Output | 0.00019386 | 0.00019386 | 0.00019386 | 0.0 | 0.00 Modify | 0.35958 | 0.35958 | 0.35958 | 0.0 | 0.35 Other | | 0.06024 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93650365265, Press = 0.159180613702308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8023.8222 -8023.8222 -8108.6709 -8108.6709 328.37349 328.37349 24148.624 24148.624 -2908.1095 -2908.1095 224000 -8019.3093 -8019.3093 -8104.6039 -8104.6039 330.09879 330.09879 24210.967 24210.967 -7201.899 -7201.899 Loop time of 104.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.011 hours/ns, 9.575 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 | 103.91 | 103.91 | 103.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096946 | 0.096946 | 0.096946 | 0.0 | 0.09 Output | 0.00019146 | 0.00019146 | 0.00019146 | 0.0 | 0.00 Modify | 0.36686 | 0.36686 | 0.36686 | 0.0 | 0.35 Other | | 0.06106 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945435637617, Press = 0.086444555745586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8019.3093 -8019.3093 -8104.6039 -8104.6039 330.09879 330.09879 24210.967 24210.967 -7201.899 -7201.899 225000 -8019.2208 -8019.2208 -8107.0764 -8107.0764 340.01021 340.01021 24154.184 24154.184 -2969.1028 -2969.1028 Loop time of 106.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.544 hours/ns, 9.402 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 | 105.82 | 105.82 | 105.82 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098143 | 0.098143 | 0.098143 | 0.0 | 0.09 Output | 0.00015198 | 0.00015198 | 0.00015198 | 0.0 | 0.00 Modify | 0.37418 | 0.37418 | 0.37418 | 0.0 | 0.35 Other | | 0.06227 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949483378546, Press = -0.0441988652577464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8019.2208 -8019.2208 -8107.0764 -8107.0764 340.01021 340.01021 24154.184 24154.184 -2969.1028 -2969.1028 226000 -8023.6015 -8023.6015 -8109.3022 -8109.3022 331.6705 331.6705 24134.198 24134.198 -1933.4449 -1933.4449 Loop time of 103.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.676 hours/ns, 9.687 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 | 102.72 | 102.72 | 102.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09606 | 0.09606 | 0.09606 | 0.0 | 0.09 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.36053 | 0.36053 | 0.36053 | 0.0 | 0.35 Other | | 0.06069 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943143853944, Press = -0.0767938586917928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8023.6015 -8023.6015 -8109.3022 -8109.3022 331.6705 331.6705 24134.198 24134.198 -1933.4449 -1933.4449 227000 -8021.6421 -8021.6421 -8107.2336 -8107.2336 331.24797 331.24797 24129.77 24129.77 -1145.3085 -1145.3085 Loop time of 103.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.748 hours/ns, 9.663 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 | 102.97 | 102.97 | 102.97 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095807 | 0.095807 | 0.095807 | 0.0 | 0.09 Output | 0.00015603 | 0.00015603 | 0.00015603 | 0.0 | 0.00 Modify | 0.36171 | 0.36171 | 0.36171 | 0.0 | 0.35 Other | | 0.06098 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937255652961, Press = -0.0844854438035362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8021.6421 -8021.6421 -8107.2336 -8107.2336 331.24797 331.24797 24129.77 24129.77 -1145.3085 -1145.3085 228000 -8019.6371 -8019.6371 -8107.241 -8107.241 339.03608 339.03608 24134.48 24134.48 -1574.6003 -1574.6003 Loop time of 104.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.898 hours/ns, 9.612 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 | 103.51 | 103.51 | 103.51 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096704 | 0.096704 | 0.096704 | 0.0 | 0.09 Output | 0.00020505 | 0.00020505 | 0.00020505 | 0.0 | 0.00 Modify | 0.36582 | 0.36582 | 0.36582 | 0.0 | 0.35 Other | | 0.06096 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934761410219, Press = -0.191080265461615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8019.6371 -8019.6371 -8107.241 -8107.241 339.03608 339.03608 24134.48 24134.48 -1574.6003 -1574.6003 229000 -8022.7629 -8022.7629 -8107.5989 -8107.5989 328.32399 328.32399 24134.867 24134.867 -1684.5009 -1684.5009 Loop time of 105.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.428 hours/ns, 9.439 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 | 105.41 | 105.41 | 105.41 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097784 | 0.097784 | 0.097784 | 0.0 | 0.09 Output | 0.00020064 | 0.00020064 | 0.00020064 | 0.0 | 0.00 Modify | 0.3737 | 0.3737 | 0.3737 | 0.0 | 0.35 Other | | 0.06147 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127904.0 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945505882105, Press = -0.426134799264289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8022.7629 -8022.7629 -8107.5989 -8107.5989 328.32399 328.32399 24134.867 24134.867 -1684.5009 -1684.5009 230000 -8016.0479 -8016.0479 -8104.5711 -8104.5711 342.59411 342.59411 24130.082 24130.082 -664.49533 -664.49533 Loop time of 105.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.282 hours/ns, 9.486 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 | 104.88 | 104.88 | 104.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097834 | 0.097834 | 0.097834 | 0.0 | 0.09 Output | 0.00019703 | 0.00019703 | 0.00019703 | 0.0 | 0.00 Modify | 0.37101 | 0.37101 | 0.37101 | 0.0 | 0.35 Other | | 0.06175 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954784706266, Press = -0.441735993372494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8016.0479 -8016.0479 -8104.5711 -8104.5711 342.59411 342.59411 24130.082 24130.082 -664.49533 -664.49533 231000 -8023.5805 -8023.5805 -8108.2649 -8108.2649 327.73763 327.73763 24106.841 24106.841 484.0545 484.0545 Loop time of 102.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.436 hours/ns, 9.769 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 | 101.86 | 101.86 | 101.86 | 0.0 | 99.50 Neigh | 0 | 0 8 | 0.35818 | 0.35818 | 0.0 | 0.35 Other | | 0.06129 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282000085032, Press = 0.650396789699146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8043.5753 -8043.5753 -8118.104 -8118.104 288.43349 288.43349 24078.992 24078.992 660.0819 660.0819 232000 -8046.2008 -8046.2008 -8120.0612 -8120.0612 285.84738 285.84738 24105.726 24105.726 -1598.9519 -1598.9519 Loop time of 104.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.924 hours/ns, 9.604 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 | 103.6 | 103.6 | 103.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097042 | 0.097042 | 0.097042 | 0.0 | 0.09 Output | 0.0001548 | 0.0001548 | 0.0001548 | 0.0 | 0.00 Modify | 0.36602 | 0.36602 | 0.36602 | 0.0 | 0.35 Other | | 0.06242 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127964.0 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982000 Neighbor list builds = 0 Dangerous builds = 0 24085.8866446576 LAMMPS calculation completed