LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778 Created orthogonal box = (0 0 0) 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 0 0) to (28.809778 28.809778 28.809778) create_atoms CPU = 0.005 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_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8124.2527 -8124.2527 -8200 -8200 293.15 293.15 23912.212 23912.212 3383.4947 3383.4947 1000 -8042.8274 -8042.8274 -8121.8998 -8121.8998 306.01823 306.01823 24118.32 24118.32 -2371.9586 -2371.9586 Loop time of 101.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.136 hours/ns, 9.873 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 | 100.78 | 100.78 | 100.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099465 | 0.099465 | 0.099465 | 0.0 | 0.10 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.35303 | 0.35303 | 0.35303 | 0.0 | 0.35 Other | | 0.05893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8042.8274 -8042.8274 -8121.8998 -8121.8998 306.01823 306.01823 24118.32 24118.32 -2371.9586 -2371.9586 2000 -8044.0226 -8044.0226 -8118.8408 -8118.8408 289.55417 289.55417 24067.574 24067.574 1235.9301 1235.9301 Loop time of 105.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.317 hours/ns, 9.475 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 | 105.02 | 105.02 | 105.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099507 | 0.099507 | 0.099507 | 0.0 | 0.09 Output | 0.00024185 | 0.00024185 | 0.00024185 | 0.0 | 0.00 Modify | 0.35592 | 0.35592 | 0.35592 | 0.0 | 0.34 Other | | 0.06042 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8044.0226 -8044.0226 -8118.8408 -8118.8408 289.55417 289.55417 24067.574 24067.574 1235.9301 1235.9301 3000 -8044.719 -8044.719 -8117.0888 -8117.0888 280.0785 280.0785 24105.587 24105.587 -1423.3228 -1423.3228 Loop time of 105.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.271 hours/ns, 9.490 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 | 104.87 | 104.87 | 104.87 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098828 | 0.098828 | 0.098828 | 0.0 | 0.09 Output | 0.00020731 | 0.00020731 | 0.00020731 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.33 Other | | 0.06039 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps,s, 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 107.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.725 hours/ns, 9.345 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 | 106.48 | 106.48 | 106.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.09 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.36551 | 0.36551 | 0.36551 | 0.0 | 0.34 Other | | 0.0616 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.412 hours/ns, 9.444 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 | 105.36 | 105.36 | 105.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09906 | 0.09906 | 0.09906 | 0.0 | 0.09 Output | 0.00016676 | 0.00016676 | 0.00016676 | 0.0 | 0.00 Modify | 0.36116 | 0.36116 | 0.36116 | 0.0 | 0.34 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.505877234437, Press = 2108.16126467697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.321 hours/ns, 9.474 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 | 105.02 | 105.02 | 105.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099039 | 0.099039 | 0.099039 | 0.0 | 0.09 Output | 0.00016632 | 0.00016632 | 0.00016632 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 0.36 Other | | 0.06037 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.328116538341, Press = 91.2940866791823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.316 hours/ns, 9.475 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 | 105 | 105 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09875 | 0.09875 | 0.09875 | 0.0 | 0.09 Output | 0.00016812 | 0.00016812 | 0.00016812 | 0.0 | 0.00 Modify | 0.37864 | 0.37864 | 0.37864 | 0.0 | 0.36 Other | | 0.06075 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.819936744632, Press = 9.26497414712279 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8036.7364 -8036.7364 -8116.0932 -8116.0932 307.11914 307.11914 24100.523 24100.523 -562.04398 -562.04398 8000 -8031.483 -8031.483 -8112.8135 -8112.8135 314.75728 314.75728 24073.359 24073.359 1954.9676 1954.9676 Loop time of 106.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.629 hours/ns, 9.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09958 | 0.09958 | 0.09958 | 0.0 | 0.09 Output | 0.00016818 | 0.00016818 | 0.00016818 | 0.0 | 0.00 Modify | 0.38275 | 0.38275 | 0.38275 | 0.0 | 0.36 Other | | 0.06145 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.748302946048, Press = 27.37735809229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.483 -8031.483 -8112.8135 -8112.8135 314.75728 314.75728 24073.359 24073.359 1954.9676 1954.9676 9000 -8035.299 -8035.299 -8116.2316 -8116.2316 313.21782 313.21782 24095.235 24095.235 -77.447304 -77.447304 Loop time of 107.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.759 hours/ns, 9.334 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 | 106.59 | 106.59 | 106.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.09 Output | 0.0001652 | 0.0001652 | 0.0001652 | 0.0 | 0.00 Modify | 0.38493 | 0.38493 | 0.38493 | 0.0 | 0.36 Other | | 0.06141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.639019668948, Press = 34.4665124945172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8035.299 -8035.299 -8116.2316 -8116.2316 313.21782 313.21782 24095.235 24095.235 -77.447304 -77.447304 10000 -8032.9393 -8032.9393 -8114.0123 -8114.0123 313.7608 313.7608 24141.973 24141.973 -3210.9774 -3210.9774 Loop time of 107.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.845 hours/ns, 9.307 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.09 Output | 0.00016984 | 0.00016984 | 0.00016984 | 0.0 | 0.00 Modify | 0.38744 | 0.38744 | 0.38744 | 0.0 | 0.36 Other | | 0.06135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.40749329183, Press = 13.6423712861536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8032.9393 -8032.9393 -8114.0123 -8114.0123 313.7608 313.7608 24141.973 24141.973 -3210.9774 -3210.9774 11000 -8030.5081 -8030.5081 -8112.6296 -8112.6296 317.81853 317.81853 24099.059 24099.059 134.34875 134.34875 Loop time of 105.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.440 hours/ns, 9.436 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 | 105.44 | 105.44 | 105.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099719 | 0.099719 | 0.099719 | 0.0 | 0.09 Output | 0.00016566 | 0.00016566 | 0.00016566 | 0.0 | 0.00 Modify | 0.38003 | 0.38003 | 0.38003 | 0.0 | 0.36 Other | | 0.06109 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.562996600313, Press = -3.61400749776307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8030.5081 -8030.5081 -8112.6296 -8112.6296 317.81853 317.81853 24099.059 24099.059 134.34875 134.34875 12000 -8033.0004 -8033.0004 -8111.6273 -8111.6273 304.29427 304.29427 24067.304 24067.304 2547.4102 2547.4102 Loop time of 106.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.550 hours/ns, 9.400 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.09 Output | 0.00016677 | 0.00016677 | 0.00016677 | 0.0 | 0.00 Modify | 0.38311 | 0.38311 | 0.38311 | 0.0 | 0.36 Other | | 0.06146 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.299198516676, Press = 13.728344696469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.0004 -8033.0004 -8111.6273 -8111.6273 304.29427 304.29427 24067.304 24067.304 2547.4102 2547.4102 13000 -8031.8601 -8031.8601 -8111.3962 -8111.3962 307.81277 307.81277 24100.378 24100.378 66.716748 66.716748 Loop time of 106.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.566 hours/ns, 9.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.09 Output | 0.00022832 | 0.00022832 | 0.00022832 | 0.0 | 0.00 Modify | 0.38547 | 0.38547 | 0.38547 | 0.0 | 0.36 Other | | 0.06078 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.50894699716, Press = 16.1453963114664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.8601 -8031.8601 -8111.3962 -8111.3962 307.81277 307.81277 24100.378 24100.378 66.716748 66.716748 14000 -8033.4001 -8033.4001 -8113.4602 -8113.4602 309.84094 309.84094 24117.175 24117.175 -1409.145 -1409.145 Loop time of 106.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.453 hours/ns, 9.431 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 | 105.49 | 105.49 | 105.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 0.09 Output | 0.00042813 | 0.00042813 | 0.00042813 | 0.0 | 0.00 Modify | 0.37771 | 0.37771 | 0.37771 | 0.0 | 0.36 Other | | 0.06122 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649014260331, Press = 7.04057221739001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.4001 -8033.4001 -8113.4602 -8113.4602 309.84094 309.84094 24117.175 24117.175 -1409.145 -1409.145 15000 -8031.5912 -8031.5912 -8112.251 -8112.251 312.16185 312.16185 24087.267 24087.267 1100.1587 1100.1587 Loop time of 104.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.042 hours/ns, 9.565 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098685 | 0.098685 | 0.098685 | 0.0 | 0.09 Output | 0.00019936 | 0.00019936 | 0.00019936 | 0.0 | 0.00 Modify | 0.37566 | 0.37566 | 0.37566 | 0.0 | 0.36 Other | | 0.05982 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602095413784, Press = 4.88470744074263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.769 hours/ns, 9.331 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 | 106.62 | 106.62 | 106.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098657 | 0.098657 | 0.098657 | 0.0 | 0.09 Output | 0.00016566 | 0.00016566 | 0.00016566 | 0.0 | 0.00 Modify | 0.38545 | 0.38545 | 0.38545 | 0.0 | 0.36 Other | | 0.0615 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.544546825932, Press = 15.7774162373622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.750 hours/ns, 9.337 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 | 0.099805 | 0.099805 | 0.099805 | 0.0 | 0.09 Output | 0.00020092 | 0.00020092 | 0.00020092 | 0.0 | 0.00 Modify | 0.38543 | 0.38543 | 0.38543 | 0.0 | 0.36 Other | | 0.06215 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.340349768781, Press = 13.0004051848193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.559 hours/ns, 9.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099549 | 0.099549 | 0.099549 | 0.0 | 0.09 Output | 0.00017242 | 0.00017242 | 0.00017242 | 0.0 | 0.00 Modify | 0.38479 | 0.38479 | 0.38479 | 0.0 | 0.36 Other | | 0.06129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.456177813605, Press = 3.40215534485741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 : 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 -8032.6128 -8032.6128 -8112.8953 -8112.8953 310.70164 310.70164 24122.994 24122.994 -1753.5896 -1753.5896 19000 -8035.6685 -8035.6685 -8115.5646 -8115.5646 309.20595 309.20595 24076.998 24076.998 1458.1779 1458.1779 Loop time of 107.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.741 hours/ns, 9.340 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 | 106.52 | 106.52 | 106.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.09 Output | 0.00016716 | 0.00016716 | 0.00016716 | 0.0 | 0.00 Modify | 0.38752 | 0.38752 | 0.38752 | 0.0 | 0.36 Other | | 0.06184 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.307456543268, Press = 3.9028116097792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8035.6685 -8035.6685 -8115.5646 -8115.5646 309.20595 309.20595 24076.998 24076.998 1458.1779 1458.1779 20000 -8031.2926 -8031.2926 -8112.9579 -8112.9579 316.05304 316.05304 24084.777 24084.777 1331.0728 1331.0728 Loop time of 107.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.748 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 | 0.099514 | 0.099514 | 0.099514 | 0.0 | 0.09 Output | 0.0001663 | 0.0001663 | 0.0001663 | 0.0 | 0.00 Modify | 0.38761 | 0.38761 | 0.38761 | 0.0 | 0.36 Other | | 0.06139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.330448302622, Press = 8.67168008291633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.2926 -8031.2926 -8112.9579 -8112.9579 316.05304 316.05304 24084.777 24084.777 1331.0728 1331.0728 21000 -8030.7532 -8030.7532 -8113.2826 -8113.2826 319.39756 319.39756 24142.994 24142.994 -3287.2249 -3287.2249 Loop time of 106.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.455 hours/ns, 9.431 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 | 105.5 | 105.5 | 105.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098983 | 0.098983 | 0.098983 | 0.0 | 0.09 Output | 0.00017053 | 0.00017053 | 0.00017053 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 0.36 Other | | 0.06072 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.264801241275, Press = 7.899695388101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8030.7532 -8030.7532 -8113.2826 -8113.2826 319.39756 319.39756 24142.994 24142.994 -3287.2249 -3287.2249 22000 -8031.9959 -8031.9959 -8111.4902 -8111.4902 307.6512 307.6512 24128.381 24128.381 -1962.3615 -1962.3615 Loop time of 106.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.680 hours/ns, 9.359 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 | 106.3 | 106.3 | 106.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.09 Output | 0.00016684 | 0.00016684 | 0.00016684 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 0.36 Other | | 0.06098 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.317071479951, Press = -0.482812603713935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.9959 -8031.9959 -8111.4902 -8111.4902 307.6512 307.6512 24128.381 24128.381 -1962.3615 -1962.3615 23000 -8033.1838 -8033.1838 -8114.0425 -8114.0425 312.93154 312.93154 24076.779 24076.779 1701.0252 1701.0252 Loop time of 106.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.472 hours/ns, 9.425 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099342 | 0.099342 | 0.099342 | 0.0 | 0.09 Output | 0.00018956 | 0.00018956 | 0.00018956 | 0.0 | 0.00 Modify | 0.38092 | 0.38092 | 0.38092 | 0.0 | 0.36 Other | | 0.06138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.555340819037, Press = 4.05360527194935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.1838 -8033.1838 -8114.0425 -8114.0425 312.93154 312.93154 24076.779 24076.779 1701.0252 1701.0252 24000 -8028.9886 -8028.9886 -8113.0115 -8113.0115 325.1775 325.1775 24096.57 24096.57 466.64078 466.64078 Loop time of 106.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.542 hours/ns, 9.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.81 | 105.81 | 105.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099074 | 0.099074 | 0.099074 | 0.0 | 0.09 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.3824 | 0.3824 | 0.3824 | 0.0 | 0.36 Other | | 0.06074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.632194831821, Press = 7.02688669612929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8028.9886 -8028.9886 -8113.0115 -8113.0115 325.1775 325.1775 24096.57 24096.57 466.64078 466.64078 25000 -8035.0262 -8035.0262 -8114.4742 -8114.4742 307.4721 307.4721 24115.259 24115.259 -1388.9503 -1388.9503 Loop time of 106.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.510 hours/ns, 9.413 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099414 | 0.099414 | 0.099414 | 0.0 | 0.09 Output | 0.00021065 | 0.00021065 | 0.00021065 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 0.36 Other | | 0.06109 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.77418439473, Press = 5.55540698213455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8035.0262 -8035.0262 -8114.4742 -8114.4742 307.4721 307.4721 24115.259 24115.259 -1388.9503 -1388.9503 26000 -8036.1466 -8036.1466 -8113.9433 -8113.9433 301.08121 301.08121 24129.707 24129.707 -2484.4072 -2484.4072 Loop time of 105.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.254 hours/ns, 9.495 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098734 | 0.098734 | 0.098734 | 0.0 | 0.09 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.38044 | 0.38044 | 0.38044 | 0.0 | 0.36 Other | | 0.0604 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737354790873, Press = 0.0681367101167972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8036.1466 -8036.1466 -8113.9433 -8113.9433 301.08121 301.08121 24129.707 24129.707 -2484.4072 -2484.4072 27000 -8031.5519 -8031.5519 -8111.951 -8111.951 311.15312 311.15312 24047.571 24047.571 4219.7142 4219.7142 Loop time of 105.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.257 hours/ns, 9.494 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 | 104.78 | 104.78 | 104.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099485 | 0.099485 | 0.099485 | 0.0 | 0.09 Output | 0.00016623 | 0.00016623 | 0.00016623 | 0.0 | 0.00 Modify | 0.38008 | 0.38008 | 0.38008 | 0.0 | 0.36 Other | | 0.06096 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.69139959434, Press = 0.32233386483217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.5519 -8031.5519 -8111.951 -8111.951 311.15312 311.15312 24047.571 24047.571 4219.7142 4219.7142 28000 -8034.9396 -8034.9396 -8115.1081 -8115.1081 310.2604 310.2604 24070.927 24070.927 1910.0035 1910.0035 Loop time of 105.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.247 hours/ns, 9.498 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098895 | 0.098895 | 0.098895 | 0.0 | 0.09 Output | 0.00016386 | 0.00016386 | 0.00016386 | 0.0 | 0.00 Modify | 0.37811 | 0.37811 | 0.37811 | 0.0 | 0.36 Other | | 0.06027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60008321995, Press = 6.76255403117256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8034.9396 -8034.9396 -8115.1081 -8115.1081 310.2604 310.2604 24070.927 24070.927 1910.0035 1910.0035 29000 -8034.1726 -8034.1726 -8116.4532 -8116.4532 318.43472 318.43472 24114.042 24114.042 -1539.3675 -1539.3675 Loop time of 106.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.525 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 | 105.75 | 105.75 | 105.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099458 | 0.099458 | 0.099458 | 0.0 | 0.09 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.38293 | 0.38293 | 0.38293 | 0.0 | 0.36 Other | | 0.06152 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.605053600727, Press = 5.61310223798098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8034.1726 -8034.1726 -8116.4532 -8116.4532 318.43472 318.43472 24114.042 24114.042 -1539.3675 -1539.3675 30000 -8033.9251 -8033.9251 -8114.7554 -8114.7554 312.82195 312.82195 24116.905 24116.905 -1551.3221 -1551.3221 Loop time of 105.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.410 hours/ns, 9.445 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 | 105.33 | 105.33 | 105.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099623 | 0.099623 | 0.099623 | 0.0 | 0.09 Output | 0.00016583 | 0.00016583 | 0.00016583 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 0.36 Other | | 0.06074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.645874176377, Press = 2.33059037060541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.9251 -8033.9251 -8114.7554 -8114.7554 312.82195 312.82195 24116.905 24116.905 -1551.3221 -1551.3221 31000 -8028.716 -8028.716 -8111.7474 -8111.7474 321.34017 321.34017 24082.678 24082.678 1623.5119 1623.5119 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 | 106.37 | 106.37 | 106.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099655 | 0.099655 | 0.099655 | 0.0 | 0.09 Output | 0.00016669 | 0.00016669 | 0.00016669 | 0.0 | 0.00 Modify | 0.38453 | 0.38453 | 0.38453 | 0.0 | 0.36 Other | | 0.06144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737154630549, Press = 2.74102683224549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8028.716 -8028.716 -8111.7474 -8111.7474 321.34017 321.34017 24082.678 24082.678 1623.5119 1623.5119 32000 -8033.0846 -8033.0846 -8111.6545 -8111.6545 304.07387 304.07387 24079.977 24079.977 1675.8412 1675.8412 Loop time of 106.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.459 hours/ns, 9.429 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 | 105.51 | 105.51 | 105.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 0.09 Output | 0.00016444 | 0.00016444 | 0.00016444 | 0.0 | 0.00 Modify | 0.3804 | 0.3804 | 0.3804 | 0.0 | 0.36 Other | | 0.06146 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.795963872726, Press = 5.40991639642288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.0846 -8033.0846 -8111.6545 -8111.6545 304.07387 304.07387 24079.977 24079.977 1675.8412 1675.8412 33000 -8033.7553 -8033.7553 -8116.0097 -8116.0097 318.33317 318.33317 24115.244 24115.244 -1528.5726 -1528.5726 Loop time of 106.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.668 hours/ns, 9.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.26 | 106.26 | 106.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.09 Output | 0.00016997 | 0.00016997 | 0.00016997 | 0.0 | 0.00 Modify | 0.38482 | 0.38482 | 0.38482 | 0.0 | 0.36 Other | | 0.06047 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82520473472, Press = 4.23041992339181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.7553 -8033.7553 -8116.0097 -8116.0097 318.33317 318.33317 24115.244 24115.244 -1528.5726 -1528.5726 34000 -8034.3846 -8034.3846 -8115.4331 -8115.4331 313.66602 313.66602 24103.284 24103.284 -605.34858 -605.34858 Loop time of 104.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.099 hours/ns, 9.546 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 | 104.22 | 104.22 | 104.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098063 | 0.098063 | 0.098063 | 0.0 | 0.09 Output | 0.00016693 | 0.00016693 | 0.00016693 | 0.0 | 0.00 Modify | 0.37369 | 0.37369 | 0.37369 | 0.0 | 0.36 Other | | 0.06036 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.74159097585, Press = 2.71266592820251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8034.3846 -8034.3846 -8115.4331 -8115.4331 313.66602 313.66602 24103.284 24103.284 -605.34858 -605.34858 35000 -8031.7802 -8031.7802 -8114.3602 -8114.3602 319.59305 319.59305 24092.231 24092.231 549.34444 549.34444 Loop time of 106.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.532 hours/ns, 9.406 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 | 105.77 | 105.77 | 105.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099778 | 0.099778 | 0.099778 | 0.0 | 0.09 Output | 0.00016833 | 0.00016833 | 0.00016833 | 0.0 | 0.00 Modify | 0.38098 | 0.38098 | 0.38098 | 0.0 | 0.36 Other | | 0.06104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.785998832175, Press = 2.91948362710848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.7802 -8031.7802 -8114.3602 -8114.3602 319.59305 319.59305 24092.231 24092.231 549.34444 549.34444 36000 -8031.728 -8031.728 -8113.1274 -8113.1274 315.02395 315.02395 24097.78 24097.78 199.28338 199.28338 Loop time of 105.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.409 hours/ns, 9.445 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 | 105.33 | 105.33 | 105.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099044 | 0.099044 | 0.099044 | 0.0 | 0.09 Output | 0.00016542 | 0.00016542 | 0.00016542 | 0.0 | 0.00 Modify | 0.38016 | 0.38016 | 0.38016 | 0.0 | 0.36 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799733933511, Press = 3.43735838789556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.728 -8031.728 -8113.1274 -8113.1274 315.02395 315.02395 24097.78 24097.78 199.28338 199.28338 37000 -8036.0819 -8036.0819 -8115.2792 -8115.2792 306.50171 306.50171 24095.732 24095.732 -16.66659 -16.66659 Loop time of 107.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.766 hours/ns, 9.332 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 | 106.61 | 106.61 | 106.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.09 Output | 0.00016551 | 0.00016551 | 0.00016551 | 0.0 | 0.00 Modify | 0.3871 | 0.3871 | 0.3871 | 0.0 | 0.36 Other | | 0.06139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828431178357, Press = 2.74065713163282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.953 hours/ns, 9.274 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 | 107.28 | 107.28 | 107.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.09 Output | 0.00016382 | 0.00016382 | 0.00016382 | 0.0 | 0.00 Modify | 0.38873 | 0.38873 | 0.38873 | 0.0 | 0.36 Other | | 0.06145 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841570141351, Press = 2.79177337173536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.658 hours/ns, 9.366 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 | 106.22 | 106.22 | 106.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098605 | 0.098605 | 0.098605 | 0.0 | 0.09 Output | 0.00016551 | 0.00016551 | 0.00016551 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 0.36 Other | | 0.06098 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885774000184, Press = 3.30926127317541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.630 hours/ns, 9.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.09 Output | 0.00016465 | 0.00016465 | 0.00016465 | 0.0 | 0.00 Modify | 0.38538 | 0.38538 | 0.38538 | 0.0 | 0.36 Other | | 0.06144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932392872667, Press = 2.98718672782542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.562 hours/ns, 9.396 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099755 | 0.099755 | 0.099755 | 0.0 | 0.09 Output | 0.00016661 | 0.00016661 | 0.00016661 | 0.0 | 0.00 Modify | 0.3834 | 0.3834 | 0.3834 | 0.0 | 0.36 Other | | 0.06129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864739459238, Press = 0.763687174359922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.3182 -8033.3182 -8115.9479 -8115.9479 319.78543 319.78543 24116.622 24116.622 -1513.3864 -1513.3864 42000 -8034.5174 -8034.5174 -8114.5515 -8114.5515 309.74047 309.74047 24059.64 24059.64 2901.3648 2901.3648 Loop time of 106.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.531 hours/ns, 9.406 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 | 105.77 | 105.77 | 105.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.09 Output | 0.00016566 | 0.00016566 | 0.00016566 | 0.0 | 0.00 Modify | 0.38261 | 0.38261 | 0.38261 | 0.0 | 0.36 Other | | 0.06133 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845183139519, Press = 1.4645827204163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8034.5174 -8034.5174 -8114.5515 -8114.5515 309.74047 309.74047 24059.64 24059.64 2901.3648 2901.3648 43000 -8033.5502 -8033.5502 -8114.3787 -8114.3787 312.81472 312.81472 24071.882 24071.882 1886.1087 1886.1087 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 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 | 105.54 | 105.54 | 105.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.09 Output | 0.00016491 | 0.00016491 | 0.00016491 | 0.0 | 0.00 Modify | 0.38098 | 0.38098 | 0.38098 | 0.0 | 0.36 Other | | 0.06116 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.783844558105, Press = 4.43078172243075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.5502 -8033.5502 -8114.3787 -8114.3787 312.81472 312.81472 24071.882 24071.882 1886.1087 1886.1087 44000 -8033.2797 -8033.2797 -8113.093 -8113.093 308.88543 308.88543 24116.523 24116.523 -1289.5949 -1289.5949 Loop time of 106.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.452 hours/ns, 9.431 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 | 105.49 | 105.49 | 105.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099383 | 0.099383 | 0.099383 | 0.0 | 0.09 Output | 0.00016467 | 0.00016467 | 0.00016467 | 0.0 | 0.00 Modify | 0.38221 | 0.38221 | 0.38221 | 0.0 | 0.36 Other | | 0.0608 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777785584023, Press = 2.91824240077459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.2797 -8033.2797 -8113.093 -8113.093 308.88543 308.88543 24116.523 24116.523 -1289.5949 -1289.5949 45000 -8035.2925 -8035.2925 -8116.6112 -8116.6112 314.71188 314.71188 24103.15 24103.15 -832.39198 -832.39198 Loop time of 105.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.349 hours/ns, 9.464 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 | 105.12 | 105.12 | 105.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099185 | 0.099185 | 0.099185 | 0.0 | 0.09 Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.00 Modify | 0.37872 | 0.37872 | 0.37872 | 0.0 | 0.36 Other | | 0.0603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70351511017, Press = 1.80829758220136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8035.2925 -8035.2925 -8116.6112 -8116.6112 314.71188 314.71188 24103.15 24103.15 -832.39198 -832.39198 46000 -8033.0147 -8033.0147 -8115.5098 -8115.5098 319.26465 319.26465 24086.549 24086.549 878.6648 878.6648 Loop time of 105.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.384 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.24 | 105.24 | 105.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.09 Output | 0.00022592 | 0.00022592 | 0.00022592 | 0.0 | 0.00 Modify | 0.38064 | 0.38064 | 0.38064 | 0.0 | 0.36 Other | | 0.0609 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708672524436, Press = 2.11045401152572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.0147 -8033.0147 -8115.5098 -8115.5098 319.26465 319.26465 24086.549 24086.549 878.6648 878.6648 47000 -8035.7258 -8035.7258 -8116.1867 -8116.1867 311.39194 311.39194 24093.13 24093.13 152.8763 152.8763 Loop time of 107.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.868 hours/ns, 9.300 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099997 | 0.099997 | 0.099997 | 0.0 | 0.09 Output | 0.00020068 | 0.00020068 | 0.00020068 | 0.0 | 0.00 Modify | 0.38855 | 0.38855 | 0.38855 | 0.0 | 0.36 Other | | 0.06135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.636517622118, Press = 3.14537653522207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8035.7258 -8035.7258 -8116.1867 -8116.1867 311.39194 311.39194 24093.13 24093.13 152.8763 152.8763 48000 -8032.6636 -8032.6636 -8113.1866 -8113.1866 311.63213 311.63213 24142.77 24142.77 -3266.2896 -3266.2896 Loop time of 108.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.015 hours/ns, 9.255 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 | 107.5 | 107.5 | 107.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.09 Output | 0.00016425 | 0.00016425 | 0.00016425 | 0.0 | 0.00 Modify | 0.39264 | 0.39264 | 0.39264 | 0.0 | 0.36 Other | | 0.06239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.633471002439, Press = 1.93441324063025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8032.6636 -8032.6636 -8113.1866 -8113.1866 311.63213 311.63213 24142.77 24142.77 -3266.2896 -3266.2896 49000 -8029.6595 -8029.6595 -8112.825 -8112.825 321.85901 321.85901 24104.126 24104.126 -186.68933 -186.68933 Loop time of 107.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.832 hours/ns, 9.311 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 | 106.85 | 106.85 | 106.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099995 | 0.099995 | 0.099995 | 0.0 | 0.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.38754 | 0.38754 | 0.38754 | 0.0 | 0.36 Other | | 0.06098 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62906807969, Press = 0.103471567928528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8029.6595 -8029.6595 -8112.825 -8112.825 321.85901 321.85901 24104.126 24104.126 -186.68933 -186.68933 50000 -8033.2681 -8033.2681 -8112.8635 -8112.8635 308.04234 308.04234 24064.479 24064.479 2720.7607 2720.7607 Loop time of 107.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.738 hours/ns, 9.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.51 | 106.51 | 106.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099526 | 0.099526 | 0.099526 | 0.0 | 0.09 Output | 0.00016547 | 0.00016547 | 0.00016547 | 0.0 | 0.00 Modify | 0.38766 | 0.38766 | 0.38766 | 0.0 | 0.36 Other | | 0.06132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.692015460085, Press = 2.10505708701884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8033.2681 -8033.2681 -8112.8635 -8112.8635 308.04234 308.04234 24064.479 24064.479 2720.7607 2720.7607 51000 -8031.1022 -8031.1022 -8112.7787 -8112.7787 316.09683 316.09683 24100.808 24100.808 131.94822 131.94822 Loop time of 106.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.648 hours/ns, 9.369 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 | 106.19 | 106.19 | 106.19 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.09 Output | 0.00016585 | 0.00016585 | 0.00016585 | 0.0 | 0.00 Modify | 0.38695 | 0.38695 | 0.38695 | 0.0 | 0.36 Other | | 0.06127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734184548541, Press = 2.73428370896126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.1022 -8031.1022 -8112.7787 -8112.7787 316.09683 316.09683 24100.808 24100.808 131.94822 131.94822 52000 -8034.8303 -8034.8303 -8114.2778 -8114.2778 307.46999 307.46999 24106.761 24106.761 -579.97853 -579.97853 Loop time of 105.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.341 hours/ns, 9.467 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 | 105.09 | 105.09 | 105.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099681 | 0.099681 | 0.099681 | 0.0 | 0.09 Output | 0.00042459 | 0.00042459 | 0.00042459 | 0.0 | 0.00 Modify | 0.37856 | 0.37856 | 0.37856 | 0.0 | 0.36 Other | | 0.0611 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752082052002, Press = 2.04648414811958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8034.8303 -8034.8303 -8114.2778 -8114.2778 307.46999 307.46999 24106.761 24106.761 -579.97853 -579.97853 53000 -8031.5461 -8031.5461 -8112.5699 -8112.5699 313.57048 313.57048 24104.212 24104.212 -135.81201 -135.81201 Loop time of 106.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.531 hours/ns, 9.406 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 | 105.77 | 105.77 | 105.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099969 | 0.099969 | 0.099969 | 0.0 | 0.09 Output | 0.00016637 | 0.00016637 | 0.00016637 | 0.0 | 0.00 Modify | 0.3832 | 0.3832 | 0.3832 | 0.0 | 0.36 Other | | 0.06078 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817278300523, Press = 1.26920004289729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.5461 -8031.5461 -8112.5699 -8112.5699 313.57048 313.57048 24104.212 24104.212 -135.81201 -135.81201 54000 -8031.8886 -8031.8886 -8113.9146 -8113.9146 317.44921 317.44921 24095.558 24095.558 350.65293 350.65293 Loop time of 106.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.538 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 | 105.79 | 105.79 | 105.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099588 | 0.099588 | 0.099588 | 0.0 | 0.09 Output | 0.00020288 | 0.00020288 | 0.00020288 | 0.0 | 0.00 Modify | 0.38021 | 0.38021 | 0.38021 | 0.0 | 0.36 Other | | 0.06113 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833312233682, Press = 1.5991316352979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.8886 -8031.8886 -8113.9146 -8113.9146 317.44921 317.44921 24095.558 24095.558 350.65293 350.65293 55000 -8032.4989 -8032.4989 -8111.9149 -8111.9149 307.34817 307.34817 24095.645 24095.645 386.24085 386.24085 Loop time of 106.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.478 hours/ns, 9.423 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 | 105.58 | 105.58 | 105.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099055 | 0.099055 | 0.099055 | 0.0 | 0.09 Output | 0.00016374 | 0.00016374 | 0.00016374 | 0.0 | 0.00 Modify | 0.38185 | 0.38185 | 0.38185 | 0.0 | 0.36 Other | | 0.06093 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906683775497, Press = 1.68292206094969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8032.4989 -8032.4989 -8111.9149 -8111.9149 307.34817 307.34817 24095.645 24095.645 386.24085 386.24085 56000 -8031.7731 -8031.7731 -8114.9114 -8114.9114 321.75345 321.75345 24104.853 24104.853 -575.27799 -575.27799 Loop time of 105.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.235 hours/ns, 9.502 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 | 104.71 | 104.71 | 104.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097785 | 0.097785 | 0.097785 | 0.0 | 0.09 Output | 0.00016525 | 0.00016525 | 0.00016525 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 0.36 Other | | 0.06058 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892003432572, Press = 1.75635226729667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8031.7731 -8031.7731 -8114.9114 -8114.9114 321.75345 321.75345 24104.853 24104.853 -575.27799 -575.27799 57000 -8032.3897 -8032.3897 -8113.0562 -8113.0562 312.18775 312.18775 24113.261 24113.261 -1093.755 -1093.755 Loop time of 106.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.597 hours/ns, 9.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.01 | 106.01 | 106.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.09 Output | 0.00016521 | 0.00016521 | 0.00016521 | 0.0 | 0.00 Modify | 0.38352 | 0.38352 | 0.38352 | 0.0 | 0.36 Other | | 0.06093 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872482176962, Press = 1.02422462369335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8032.3897 -8032.3897 -8113.0562 -8113.0562 312.18775 312.18775 24113.261 24113.261 -1093.755 -1093.755 58000 -8027.8898 -8027.8898 -8111.9424 -8111.9424 325.2924 325.2924 24088.838 24088.838 1112.87 1112.87 Loop time of 106.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.465 hours/ns, 9.427 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099765 | 0.099765 | 0.099765 | 0.0 | 0.09 Output | 0.00021116 | 0.00021116 | 0.00021116 | 0.0 | 0.00 Modify | 0.38054 | 0.38054 | 0.38054 | 0.0 | 0.36 Other | | 0.06087 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883464335805, Press = 0.558583221148334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8027.8898 -8027.8898 -8111.9424 -8111.9424 325.2924 -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 106.28 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 | 0.097898 | 0.097898 | 0.097898 | 0.0 | 0.09 Output | 0.00017465 | 0.00017465 | 0.00017465 | 0.0 | 0.00 Modify | 0.37593 | 0.37593 | 0.37593 | 0.0 | 0.35 Other | | 0.06052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501414383995, Press = 2.16426631886996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.702 hours/ns, 9.352 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09957 | 0.09957 | 0.09957 | 0.0 | 0.09 Output | 0.00016813 | 0.00016813 | 0.00016813 | 0.0 | 0.00 Modify | 0.38183 | 0.38183 | 0.38183 | 0.0 | 0.36 Other | | 0.0607 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548255961996, Press = 1.74010726179085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.408 hours/ns, 9.446 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 | 105.33 | 105.33 | 105.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098304 | 0.098304 | 0.098304 | 0.0 | 0.09 Output | 0.00022786 | 0.00022786 | 0.00022786 | 0.0 | 0.00 Modify | 0.37772 | 0.37772 | 0.37772 | 0.0 | 0.36 Other | | 0.06065 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579462593049, Press = 1.29081968441814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.260 hours/ns, 9.493 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 | 104.8 | 104.8 | 104.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098145 | 0.098145 | 0.098145 | 0.0 | 0.09 Output | 0.00016961 | 0.00016961 | 0.00016961 | 0.0 | 0.00 Modify | 0.37329 | 0.37329 | 0.37329 | 0.0 | 0.35 Other | | 0.06003 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.587281667098, Press = 0.975332157428353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.413 hours/ns, 9.444 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 | 105.35 | 105.35 | 105.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099116 | 0.099116 | 0.099116 | 0.0 | 0.09 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.37909 | 0.37909 | 0.37909 | 0.0 | 0.36 Other | | 0.06035 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548982371796, Press = 0.599058850506563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 104.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.120 hours/ns, 9.539 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 | 104.3 | 104.3 | 104.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098059 | 0.098059 | 0.098059 | 0.0 | 0.09 Output | 0.00020664 | 0.00020664 | 0.00020664 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.36 Other | | 0.0602 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.558271311291, Press = 0.369831696421178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.300 hours/ns, 9.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.95 | 104.95 | 104.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098859 | 0.098859 | 0.098859 | 0.0 | 0.09 Output | 0.00016845 | 0.00016845 | 0.00016845 | 0.0 | 0.00 Modify | 0.37656 | 0.37656 | 0.37656 | 0.0 | 0.36 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596356609818, Press = -0.149081361785325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.824 hours/ns, 9.314 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 | 106.82 | 106.82 | 106.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.09 Output | 0.00016444 | 0.00016444 | 0.00016444 | 0.0 | 0.00 Modify | 0.38442 | 0.38442 | 0.38442 | 0.0 | 0.36 Other | | 0.06016 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627937375098, Press = -0.846903097974951 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.183 hours/ns, 9.518 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 | 104.53 | 104.53 | 104.53 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098581 | 0.098581 | 0.098581 | 0.0 | 0.09 Output | 0.00016501 | 0.00016501 | 0.00016501 | 0.0 | 0.00 Modify | 0.37578 | 0.37578 | 0.37578 | 0.0 | 0.36 Other | | 0.06007 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66715776574, Press = -1.09198978105229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.534 hours/ns, 9.405 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 | 105.78 | 105.78 | 105.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099145 | 0.099145 | 0.099145 | 0.0 | 0.09 Output | 0.00017212 | 0.00017212 | 0.00017212 | 0.0 | 0.00 Modify | 0.38128 | 0.38128 | 0.38128 | 0.0 | 0.36 Other | | 0.06053 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71225254741, Press = -0.81575050151025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.472 hours/ns, 9.425 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098811 | 0.098811 | 0.098811 | 0.0 | 0.09 Output | 0.00019973 | 0.00019973 | 0.00019973 | 0.0 | 0.00 Modify | 0.37894 | 0.37894 | 0.37894 | 0.0 | 0.36 Other | | 0.06024 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73324050894, Press = 0.0112092510852491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.473 hours/ns, 9.425 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098808 | 0.098808 | 0.098808 | 0.0 | 0.09 Output | 0.00016525 | 0.00016525 | 0.00016525 | 0.0 | 0.00 Modify | 0.37921 | 0.37921 | 0.37921 | 0.0 | 0.36 Other | | 0.06014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794992120931, Press = -0.00562864291195754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 104.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.058 hours/ns, 9.559 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 | 104.08 | 104.08 | 104.08 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098567 | 0.098567 | 0.098567 | 0.0 | 0.09 Output | 0.00016653 | 0.00016653 | 0.00016653 | 0.0 | 0.00 Modify | 0.37343 | 0.37343 | 0.37343 | 0.0 | 0.36 Other | | 0.06006 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808359451191, Press = 0.014344911573111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.827 hours/ns, 9.313 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 | 106.83 | 106.83 | 106.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.09 Output | 0.00016543 | 0.00016543 | 0.00016543 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 0.36 Other | | 0.06106 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863385226599, Press = 0.267858752493798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.515 hours/ns, 9.412 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 | 105.71 | 105.71 | 105.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099597 | 0.099597 | 0.099597 | 0.0 | 0.09 Output | 0.00016585 | 0.00016585 | 0.00016585 | 0.0 | 0.00 Modify | 0.37956 | 0.37956 | 0.37956 | 0.0 | 0.36 Other | | 0.06072 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878726541023, Press = 0.914902815014644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.534 hours/ns, 9.405 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 | 105.78 | 105.78 | 105.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098525 | 0.098525 | 0.098525 | 0.0 | 0.09 Output | 0.00016275 | 0.00016275 | 0.00016275 | 0.0 | 0.00 Modify | 0.37867 | 0.37867 | 0.37867 | 0.0 | 0.36 Other | | 0.06021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905650366439, Press = 0.988923589817301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.190 hours/ns, 9.516 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 | 104.55 | 104.55 | 104.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098396 | 0.098396 | 0.098396 | 0.0 | 0.09 Output | 0.00016534 | 0.00016534 | 0.00016534 | 0.0 | 0.00 Modify | 0.37482 | 0.37482 | 0.37482 | 0.0 | 0.36 Other | | 0.06042 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879054055717, Press = 0.838171953964932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.550 hours/ns, 9.400 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09925 | 0.09925 | 0.09925 | 0.0 | 0.09 Output | 0.00016372 | 0.00016372 | 0.00016372 | 0.0 | 0.00 Modify | 0.38068 | 0.38068 | 0.38068 | 0.0 | 0.36 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849255863357, Press = 0.833066487061893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.249 hours/ns, 9.497 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 | 104.76 | 104.76 | 104.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097867 | 0.097867 | 0.097867 | 0.0 | 0.09 Output | 0.00016591 | 0.00016591 | 0.00016591 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 0.35 Other | | 0.06059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831257490282, Press = 0.964789848891472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.174 hours/ns, 9.521 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 | 104.49 | 104.49 | 104.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098102 | 0.098102 | 0.098102 | 0.0 | 0.09 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.37466 | 0.37466 | 0.37466 | 0.0 | 0.36 Other | | 0.06066 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82510481232, Press = 1.74856680728683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.673 hours/ns, 9.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.28 | 106.28 | 106.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.09 Output | 0.00016334 | 0.00016334 | 0.00016334 | 0.0 | 0.00 Modify | 0.38231 | 0.38231 | 0.38231 | 0.0 | 0.36 Other | | 0.06093 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815722608401, Press = 1.16727148346077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.411 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 | 105.72 | 105.72 | 105.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099615 | 0.099615 | 0.099615 | 0.0 | 0.09 Output | 0.00016781 | 0.00016781 | 0.00016781 | 0.0 | 0.00 Modify | 0.37919 | 0.37919 | 0.37919 | 0.0 | 0.36 Other | | 0.06093 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808706407296, Press = 0.694919271308243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.420 hours/ns, 9.442 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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098253 | 0.098253 | 0.098253 | 0.0 | 0.09 Output | 0.00016325 | 0.00016325 | 0.00016325 | 0.0 | 0.00 Modify | 0.37857 | 0.37857 | 0.37857 | 0.0 | 0.36 Other | | 0.0609 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783255967201, Press = 0.29241451415204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.418 hours/ns, 9.443 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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098228 | 0.098228 | 0.098228 | 0.0 | 0.09 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.37799 | 0.37799 | 0.37799 | 0.0 | 0.36 Other | | 0.0606 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776519315177, Press = -0.017686411086941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.525 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 | 105.75 | 105.75 | 105.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098952 | 0.098952 | 0.098952 | 0.0 | 0.09 Output | 0.00021164 | 0.00021164 | 0.00021164 | 0.0 | 0.00 Modify | 0.38004 | 0.38004 | 0.38004 | 0.0 | 0.36 Other | | 0.06075 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77017503992, Press = -0.01125530007328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.297 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 | 104.93 | 104.93 | 104.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098126 | 0.098126 | 0.098126 | 0.0 | 0.09 Output | 0.00020904 | 0.00020904 | 0.00020904 | 0.0 | 0.00 Modify | 0.37688 | 0.37688 | 0.37688 | 0.0 | 0.36 Other | | 0.06061 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748024892446, Press = 0.104630647373433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.878 hours/ns, 9.297 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 | 107.02 | 107.02 | 107.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099984 | 0.099984 | 0.099984 | 0.0 | 0.09 Output | 0.00016409 | 0.00016409 | 0.00016409 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 0.36 Other | | 0.06046 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773861439094, Press = 0.000753308994210678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.690 hours/ns, 9.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.34 | 106.34 | 106.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099681 | 0.099681 | 0.099681 | 0.0 | 0.09 Output | 0.00021117 | 0.00021117 | 0.00021117 | 0.0 | 0.00 Modify | 0.38301 | 0.38301 | 0.38301 | 0.0 | 0.36 Other | | 0.06061 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78622903512, Press = -0.212979818127997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.553 hours/ns, 9.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.85 | 105.85 | 105.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09916 | 0.09916 | 0.09916 | 0.0 | 0.09 Output | 0.00021441 | 0.00021441 | 0.00021441 | 0.0 | 0.00 Modify | 0.3791 | 0.3791 | 0.3791 | 0.0 | 0.36 Other | | 0.06026 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789672960746, Press = -0.903696297878444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.409 hours/ns, 9.445 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 | 105.34 | 105.34 | 105.34 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097472 | 0.097472 | 0.097472 | 0.0 | 0.09 Output | 0.0001683 | 0.0001683 | 0.0001683 | 0.0 | 0.00 Modify | 0.37513 | 0.37513 | 0.37513 | 0.0 | 0.35 Other | | 0.06067 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75839616501, Press = -0.628788263957164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.519 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 | 106.97 | 106.97 | 106.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099665 | 0.099665 | 0.099665 | 0.0 | 0.09 Output | 0.00016477 | 0.00016477 | 0.00016477 | 0.0 | 0.00 Modify | 0.38436 | 0.38436 | 0.38436 | 0.0 | 0.36 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743168648365, Press = -0.2161854488882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.712 hours/ns, 9.349 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 | 106.42 | 106.42 | 106.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099639 | 0.099639 | 0.099639 | 0.0 | 0.09 Output | 0.00038164 | 0.00038164 | 0.00038164 | 0.0 | 0.00 Modify | 0.38254 | 0.38254 | 0.38254 | 0.0 | 0.36 Other | | 0.06125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743293631717, Press = 0.0543107850724066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 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 | 106.24 | 106.24 | 106.24 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098712 | 0.098712 | 0.098712 | 0.0 | 0.09 Output | 0.00016239 | 0.00016239 | 0.00016239 | 0.0 | 0.00 Modify | 0.37854 | 0.37854 | 0.37854 | 0.0 | 0.35 Other | | 0.06105 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758127127977, Press = 0.248154405622069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.635 hours/ns, 9.373 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 | 106.14 | 106.14 | 106.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099117 | 0.099117 | 0.099117 | 0.0 | 0.09 Output | 0.00016484 | 0.00016484 | 0.00016484 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 0.36 Other | | 0.06077 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783896607234, Press = 0.198548033116253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.358 hours/ns, 9.462 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 | 105.15 | 105.15 | 105.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097877 | 0.097877 | 0.097877 | 0.0 | 0.09 Output | 0.00016524 | 0.00016524 | 0.00016524 | 0.0 | 0.00 Modify | 0.37569 | 0.37569 | 0.37569 | 0.0 | 0.36 Other | | 0.0607 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816217340784, Press = 0.122187417073005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.418 hours/ns, 9.442 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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098794 | 0.098794 | 0.098794 | 0.0 | 0.09 Output | 0.00016659 | 0.00016659 | 0.00016659 | 0.0 | 0.00 Modify | 0.37875 | 0.37875 | 0.37875 | 0.0 | 0.36 Other | | 0.06095 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814877208395, Press = 0.242409763322837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 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 | 106 | 106 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098546 | 0.098546 | 0.098546 | 0.0 | 0.09 Output | 0.00019996 | 0.00019996 | 0.00019996 | 0.0 | 0.00 Modify | 0.38086 | 0.38086 | 0.38086 | 0.0 | 0.36 Other | | 0.0608 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810555633578, Press = 0.661087163835713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.415 hours/ns, 9.443 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 | 105.35 | 105.35 | 105.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098941 | 0.098941 | 0.098941 | 0.0 | 0.09 Output | 0.00016496 | 0.00016496 | 0.00016496 | 0.0 | 0.00 Modify | 0.38095 | 0.38095 | 0.38095 | 0.0 | 0.36 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818727346174, Press = 0.902077492660501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.668 hours/ns, 9.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.26 | 106.26 | 106.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099593 | 0.099593 | 0.099593 | 0.0 | 0.09 Output | 0.00016617 | 0.00016617 | 0.00016617 | 0.0 | 0.00 Modify | 0.38187 | 0.38187 | 0.38187 | 0.0 | 0.36 Other | | 0.06089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79912304369, Press = 0.815240081486208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.414 hours/ns, 9.444 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 | 105.35 | 105.35 | 105.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098769 | 0.098769 | 0.098769 | 0.0 | 0.09 Output | 0.00016386 | 0.00016386 | 0.00016386 | 0.0 | 0.00 Modify | 0.37742 | 0.37742 | 0.37742 | 0.0 | 0.36 Other | | 0.06086 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795455652037, Press = 0.656150714755693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.827 hours/ns, 9.313 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 | 106.83 | 106.83 | 106.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09917 | 0.09917 | 0.09917 | 0.0 | 0.09 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.36 Other | | 0.06146 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787736100749, Press = 0.508934687155432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.543 hours/ns, 9.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.81 | 105.81 | 105.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099167 | 0.099167 | 0.099167 | 0.0 | 0.09 Output | 0.00016672 | 0.00016672 | 0.00016672 | 0.0 | 0.00 Modify | 0.38144 | 0.38144 | 0.38144 | 0.0 | 0.36 Other | | 0.06061 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799583385796, Press = 0.46802357224566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.026 hours/ns, 9.251 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 | 107.54 | 107.54 | 107.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.09 Output | 0.00016203 | 0.00016203 | 0.00016203 | 0.0 | 0.00 Modify | 0.38908 | 0.38908 | 0.38908 | 0.0 | 0.36 Other | | 0.06116 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804688873205, Press = 0.563261783654871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.09 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 | 106.54 | 106.54 | 106.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099131 | 0.099131 | 0.099131 | 0.0 | 0.09 Output | 0.00016307 | 0.00016307 | 0.00016307 | 0.0 | 0.00 Modify | 0.38639 | 0.38639 | 0.38639 | 0.0 | 0.36 Other | | 0.06044 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844845044584, Press = 0.447671379314075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.635 hours/ns, 9.373 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 | 106.14 | 106.14 | 106.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098928 | 0.098928 | 0.098928 | 0.0 | 0.09 Output | 0.00016725 | 0.00016725 | 0.00016725 | 0.0 | 0.00 Modify | 0.38239 | 0.38239 | 0.38239 | 0.0 | 0.36 Other | | 0.06046 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861771974985, Press = 0.678790124283684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098465 | 0.098465 | 0.098465 | 0.0 | 0.09 Output | 0.00016564 | 0.00016564 | 0.00016564 | 0.0 | 0.00 Modify | 0.37776 | 0.37776 | 0.37776 | 0.0 | 0.36 Other | | 0.06095 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885604784827, Press = 0.905905273070456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.060 hours/ns, 9.241 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 | 107.67 | 107.67 | 107.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.09 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.38954 | 0.38954 | 0.38954 | 0.0 | 0.36 Other | | 0.06161 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883708548045, Press = 0.534941677386661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.816 hours/ns, 9.316 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 | 106.8 | 106.8 | 106.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099535 | 0.099535 | 0.099535 | 0.0 | 0.09 Output | 0.00017979 | 0.00017979 | 0.00017979 | 0.0 | 0.00 Modify | 0.38309 | 0.38309 | 0.38309 | 0.0 | 0.36 Other | | 0.06073 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85607909814, Press = 0.181398264153502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.858 hours/ns, 9.303 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 | 106.94 | 106.94 | 106.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098723 | 0.098723 | 0.098723 | 0.0 | 0.09 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.38381 | 0.38381 | 0.38381 | 0.0 | 0.36 Other | | 0.06081 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839786991818, Press = 0.034591702244356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.611 hours/ns, 9.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.06 | 106.06 | 106.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.09 Output | 0.00019982 | 0.00019982 | 0.00019982 | 0.0 | 0.00 Modify | 0.3809 | 0.3809 | 0.3809 | 0.0 | 0.36 Other | | 0.06037 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833125530086, Press = 0.011691732748223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.741 hours/ns, 9.340 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 | 106.52 | 106.52 | 106.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099928 | 0.099928 | 0.099928 | 0.0 | 0.09 Output | 0.00016437 | 0.00016437 | 0.00016437 | 0.0 | 0.00 Modify | 0.38452 | 0.38452 | 0.38452 | 0.0 | 0.36 Other | | 0.06139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8318646789, Press = 0.0534319585661618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.044 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 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 | 104.51 | 104.51 | 104.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.09 Output | 0.00020974 | 0.00020974 | 0.00020974 | 0.0 | 0.00 Modify | 0.37287 | 0.37287 | 0.37287 | 0.0 | 0.35 Other | | 0.06017 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127886 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 63.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815133997756, Press = -0.192868327571576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.704 hours/ns, 9.351 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 | 106.39 | 106.39 | 106.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099303 | 0.099303 | 0.099303 | 0.0 | 0.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 0.36 Other | | 0.06089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811448237454, Press = -0.376654102297309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.629 hours/ns, 9.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.13 | 106.13 | 106.13 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09837 | 0.09837 | 0.09837 | 0.0 | 0.09 Output | 0.00016749 | 0.00016749 | 0.00016749 | 0.0 | 0.00 Modify | 0.37804 | 0.37804 | 0.37804 | 0.0 | 0.35 Other | | 0.06038 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78871200123, Press = -0.386560197556599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.040 hours/ns, 9.247 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 | 107.6 | 107.6 | 107.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 0.09 Output | 0.00021827 | 0.00021827 | 0.00021827 | 0.0 | 0.00 Modify | 0.38634 | 0.38634 | 0.38634 | 0.0 | 0.36 Other | | 0.0614 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800534330455, Press = -0.195624494820905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.09 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.38462 | 0.38462 | 0.38462 | 0.0 | 0.36 Other | | 0.06135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79411593425, Press = 0.0139858382096051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.443 hours/ns, 9.435 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 | 105.46 | 105.46 | 105.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09928 | 0.09928 | 0.09928 | 0.0 | 0.09 Output | 0.00016741 | 0.00016741 | 0.00016741 | 0.0 | 0.00 Modify | 0.37796 | 0.37796 | 0.37796 | 0.0 | 0.36 Other | | 0.06077 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796831452848, Press = 0.180648153561093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.738 hours/ns, 9.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.51 | 106.51 | 106.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099641 | 0.099641 | 0.099641 | 0.0 | 0.09 Output | 0.00020259 | 0.00020259 | 0.00020259 | 0.0 | 0.00 Modify | 0.38568 | 0.38568 | 0.38568 | 0.0 | 0.36 Other | | 0.06112 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7717425887, Press = 0.235323513920476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.443 hours/ns, 9.434 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 | 105.46 | 105.46 | 105.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099316 | 0.099316 | 0.099316 | 0.0 | 0.09 Output | 0.0001645 | 0.0001645 | 0.0001645 | 0.0 | 0.00 Modify | 0.37793 | 0.37793 | 0.37793 | 0.0 | 0.36 Other | | 0.06043 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785284357832, Press = 0.187371139885679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.539 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098702 | 0.098702 | 0.098702 | 0.0 | 0.09 Output | 0.00016586 | 0.00016586 | 0.00016586 | 0.0 | 0.00 Modify | 0.3802 | 0.3802 | 0.3802 | 0.0 | 0.36 Other | | 0.06161 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777107966427, Press = 0.36445618744433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.224 hours/ns, 9.505 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 | 104.67 | 104.67 | 104.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097508 | 0.097508 | 0.097508 | 0.0 | 0.09 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.37629 | 0.37629 | 0.37629 | 0.0 | 0.36 Other | | 0.06044 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787347342733, Press = 0.514120883119158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.076 hours/ns, 9.236 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 | 107.72 | 107.72 | 107.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.09 Output | 0.00016647 | 0.00016647 | 0.00016647 | 0.0 | 0.00 Modify | 0.38897 | 0.38897 | 0.38897 | 0.0 | 0.36 Other | | 0.0619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771946507893, Press = 0.492238305794673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.612 hours/ns, 9.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.06 | 106.06 | 106.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099871 | 0.099871 | 0.099871 | 0.0 | 0.09 Output | 0.0001941 | 0.0001941 | 0.0001941 | 0.0 | 0.00 Modify | 0.38266 | 0.38266 | 0.38266 | 0.0 | 0.36 Other | | 0.06066 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763336961296, Press = 0.267221591462001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.257 hours/ns, 9.181 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 | 108.37 | 108.37 | 108.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.09 Output | 0.00016537 | 0.00016537 | 0.00016537 | 0.0 | 0.00 Modify | 0.39286 | 0.39286 | 0.39286 | 0.0 | 0.36 Other | | 0.0619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782002677618, Press = 0.0399330289224368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.753 hours/ns, 9.336 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 | 106.56 | 106.56 | 106.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099214 | 0.099214 | 0.099214 | 0.0 | 0.09 Output | 0.00016582 | 0.00016582 | 0.00016582 | 0.0 | 0.00 Modify | 0.38468 | 0.38468 | 0.38468 | 0.0 | 0.36 Other | | 0.06073 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783530356286, Press = 0.0152547348543927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 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 | 106.23 | 106.23 | 106.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099995 | 0.099995 | 0.099995 | 0.0 | 0.09 Output | 0.00021721 | 0.00021721 | 0.00021721 | 0.0 | 0.00 Modify | 0.38307 | 0.38307 | 0.38307 | 0.0 | 0.36 Other | | 0.06134 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794753236444, Press = -0.060449809296658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.055 hours/ns, 9.242 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 | 107.65 | 107.65 | 107.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099253 | 0.099253 | 0.099253 | 0.0 | 0.09 Output | 0.00016639 | 0.00016639 | 0.00016639 | 0.0 | 0.00 Modify | 0.38624 | 0.38624 | 0.38624 | 0.0 | 0.36 Other | | 0.06166 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816144427488, Press = -0.193743542296902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.932 hours/ns, 9.280 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 | 107.21 | 107.21 | 107.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.09 Output | 0.00016605 | 0.00016605 | 0.00016605 | 0.0 | 0.00 Modify | 0.3879 | 0.3879 | 0.3879 | 0.0 | 0.36 Other | | 0.06103 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83928046282, Press = -0.341279763962005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.755 hours/ns, 9.335 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 | 106.57 | 106.57 | 106.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099748 | 0.099748 | 0.099748 | 0.0 | 0.09 Output | 0.00016497 | 0.00016497 | 0.00016497 | 0.0 | 0.00 Modify | 0.38412 | 0.38412 | 0.38412 | 0.0 | 0.36 Other | | 0.06125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850666074951, Press = -0.445584911475512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.921 hours/ns, 9.284 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 | 107.17 | 107.17 | 107.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099652 | 0.099652 | 0.099652 | 0.0 | 0.09 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.38576 | 0.38576 | 0.38576 | 0.0 | 0.36 Other | | 0.06125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867883757138, Press = -0.39914255958904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.189 hours/ns, 9.517 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 | 104.55 | 104.55 | 104.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097442 | 0.097442 | 0.097442 | 0.0 | 0.09 Output | 0.00016406 | 0.00016406 | 0.00016406 | 0.0 | 0.00 Modify | 0.37234 | 0.37234 | 0.37234 | 0.0 | 0.35 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863619130917, Press = -0.259916090020972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.241 hours/ns, 9.500 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 | 104.74 | 104.74 | 104.74 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097045 | 0.097045 | 0.097045 | 0.0 | 0.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 0.35 Other | | 0.06089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845837075213, Press = 0.0507659720666804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.414 hours/ns, 9.444 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 | 105.35 | 105.35 | 105.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099069 | 0.099069 | 0.099069 | 0.0 | 0.09 Output | 0.00016485 | 0.00016485 | 0.00016485 | 0.0 | 0.00 Modify | 0.37784 | 0.37784 | 0.37784 | 0.0 | 0.36 Other | | 0.06071 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 mist builds = 0 Dangerous builds = 0 flag: Temp = 293.38874904648, Press = 0.955462214169063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8041.4162 -8041.4162 -8117.6924 -8117.6924 295.19691 295.19691 24083.767 24083.767 612.58971 612.58971 132000 -8045.0126 -8045.0126 -8120.4081 -8120.4081 291.78819 291.78819 24099.992 24099.992 -1051.4669 -1051.4669 Loop time of 104.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.536 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098384 | 0.098384 | 0.098384 | 0.0 | 0.09 Output | 0.00016448 | 0.00016448 | 0.00016448 | 0.0 | 0.00 Modify | 0.37308 | 0.37308 | 0.37308 | 0.0 | 0.36 Other | | 0.06063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391341727609, Press = 0.624638861302237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8045.0126 -8045.0126 -8120.4081 -8120.4081 291.78819 291.78819 24099.992 24099.992 -1051.4669 -1051.4669 133000 -8043.9492 -8043.9492 -8118.4306 -8118.4306 288.25064 288.25064 24046.202 24046.202 3157.478 3157.478 Loop time of 106.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.640 hours/ns, 9.372 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.16 | 106.16 | 106.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098634 | 0.098634 | 0.098634 | 0.0 | 0.09 Output | 0.00027007 | 0.00027007 | 0.00027007 | 0.0 | 0.00 Modify | 0.38208 | 0.38208 | 0.38208 | 0.0 | 0.36 Other | | 0.06163 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41073364065, Press = 1.23368084096174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8043.9492 -8043.9492 -8118.4306 -8118.4306 288.25064 288.25064 24046.202 24046.202 3157.478 3157.478 134000 -8042.2126 -8042.2126 -8119.0342 -8119.0342 297.30717 297.30717 24138.211 24138.211 -3944.9681 -3944.9681 Loop time of 107.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.735 hours/ns, 9.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.5 | 106.5 | 106.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09986 | 0.09986 | 0.09986 | 0.0 | 0.09 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.3835 | 0.3835 | 0.3835 | 0.0 | 0.36 Other | | 0.06058 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414397172049, Press = 0.717826200759874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8042.2126 -8042.2126 -8119.0342 -8119.0342 297.30717 297.30717 24138.211 24138.211 -3944.9681 -3944.9681 135 321.92292 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 105.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.296 hours/ns, 9.482 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 | 104.93 | 104.93 | 104.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097599 | 0.097599 | 0.097599 | 0.0 | 0.09 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 0.36 Other | | 0.05963 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870240430553, Press = 0.383808898931711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 104.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.141 hours/ns, 9.532 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 | 104.38 | 104.38 | 104.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098678 | 0.098678 | 0.098678 | 0.0 | 0.09 Output | 0.00016511 | 0.00016511 | 0.00016511 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 0.36 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876952062591, Press = 0.135065730099696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 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 | 104.56 | 104.56 | 104.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098321 | 0.098321 | 0.098321 | 0.0 | 0.09 Output | 0.00016472 | 0.00016472 | 0.00016472 | 0.0 | 0.00 Modify | 0.37351 | 0.37351 | 0.37351 | 0.0 | 0.36 Other | | 0.06033 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872018332942, Press = -0.02987019068263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.351 hours/ns, 9.464 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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098789 | 0.098789 | 0.098789 | 0.0 | 0.09 Output | 0.00026125 | 0.00026125 | 0.00026125 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 0.36 Other | | 0.06036 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878034103511, Press = -0.156012994465892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.387 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098691 | 0.098691 | 0.098691 | 0.0 | 0.09 Output | 0.00016326 | 0.00016326 | 0.00016326 | 0.0 | 0.00 Modify | 0.37773 | 0.37773 | 0.37773 | 0.0 | 0.36 Other | | 0.06085 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895232531334, Press = -0.265565169625713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.529 hours/ns, 9.407 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.77 | 105.77 | 105.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098286 | 0.098286 | 0.098286 | 0.0 | 0.09 Output | 0.00016433 | 0.00016433 | 0.00016433 | 0.0 | 0.00 Modify | 0.37953 | 0.37953 | 0.37953 | 0.0 | 0.36 Other | | 0.06045 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902204108644, Press = -0.12299124032282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.540 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098851 | 0.098851 | 0.098851 | 0.0 | 0.09 Output | 0.0001699 | 0.0001699 | 0.0001699 | 0.0 | 0.00 Modify | 0.37881 | 0.37881 | 0.37881 | 0.0 | 0.36 Other | | 0.06091 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893131628245, Press = -0.138642232249829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.477 hours/ns, 9.423 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 | 105.58 | 105.58 | 105.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098239 | 0.098239 | 0.098239 | 0.0 | 0.09 Output | 0.00020074 | 0.00020074 | 0.00020074 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 0.36 Other | | 0.06052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879525195655, Press = -0.141169461667885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.390 hours/ns, 9.451 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 | 105.27 | 105.27 | 105.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097847 | 0.097847 | 0.097847 | 0.0 | 0.09 Output | 0.00016516 | 0.00016516 | 0.00016516 | 0.0 | 0.00 Modify | 0.37862 | 0.37862 | 0.37862 | 0.0 | 0.36 Other | | 0.06118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8823787644, Press = -0.13748570900501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.331 hours/ns, 9.470 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 | 105.06 | 105.06 | 105.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09846 | 0.09846 | 0.09846 | 0.0 | 0.09 Output | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.00 Modify | 0.3775 | 0.3775 | 0.3775 | 0.0 | 0.36 Other | | 0.06093 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891058053146, Press = -0.011285889456504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.624 hours/ns, 9.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.1 | 106.1 | 106.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099742 | 0.099742 | 0.099742 | 0.0 | 0.09 Output | 0.00016477 | 0.00016477 | 0.00016477 | 0.0 | 0.00 Modify | 0.38382 | 0.38382 | 0.38382 | 0.0 | 0.36 Other | | 0.06039 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913464180154, Press = 0.101208235053843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.526 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 | 105.75 | 105.75 | 105.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098189 | 0.098189 | 0.098189 | 0.0 | 0.09 Output | 0.00016681 | 0.00016681 | 0.00016681 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 0.36 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920315196229, Press = 0.16425907901121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.553 hours/ns, 9.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.85 | 105.85 | 105.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098904 | 0.098904 | 0.098904 | 0.0 | 0.09 Output | 0.00030426 | 0.00030426 | 0.00030426 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.38071 | 0.0 | 0.36 Other | | 0.06132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922935892915, Press = 0.132563395370695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.602 hours/ns, 9.384 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 | 106.02 | 106.02 | 106.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099009 | 0.099009 | 0.099009 | 0.0 | 0.09 Output | 0.00020891 | 0.00020891 | 0.00020891 | 0.0 | 0.00 Modify | 0.38117 | 0.38117 | 0.38117 | 0.0 | 0.36 Other | | 0.0612 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910740067374, Press = -0.0253010618966631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.310 hours/ns, 9.477 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 | 104.98 | 104.98 | 104.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098343 | 0.098343 | 0.098343 | 0.0 | 0.09 Output | 0.00016436 | 0.00016436 | 0.00016436 | 0.0 | 0.00 Modify | 0.37407 | 0.37407 | 0.37407 | 0.0 | 0.35 Other | | 0.06064 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898223835212, Press = -0.203929807903955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.820 hours/ns, 9.315 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 | 106.81 | 106.81 | 106.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099568 | 0.099568 | 0.099568 | 0.0 | 0.09 Output | 0.00016476 | 0.00016476 | 0.00016476 | 0.0 | 0.00 Modify | 0.38449 | 0.38449 | 0.38449 | 0.0 | 0.36 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908591037036, Press = -0.274174310005596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.526 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09848 | 0.09848 | 0.09848 | 0.0 | 0.09 Output | 0.00020084 | 0.00020084 | 0.00020084 | 0.0 | 0.00 Modify | 0.37728 | 0.37728 | 0.37728 | 0.0 | 0.35 Other | | 0.06087 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913700068824, Press = -0.2355571843862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.590 hours/ns, 9.387 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 | 105.99 | 105.99 | 105.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 0.09 Output | 0.00016387 | 0.00016387 | 0.00016387 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.36 Other | | 0.06026 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906443217396, Press = -0.335463037722354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.221 hours/ns, 9.191 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 | 108.24 | 108.24 | 108.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.39018 | 0.39018 | 0.39018 | 0.0 | 0.36 Other | | 0.06109 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896380335102, Press = -0.742805689081822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.629 hours/ns, 9.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099069 | 0.099069 | 0.099069 | 0.0 | 0.09 Output | 0.00020988 | 0.00020988 | 0.00020988 | 0.0 | 0.00 Modify | 0.38207 | 0.38207 | 0.38207 | 0.0 | 0.36 Other | | 0.06112 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893424515737, Press = -0.802112128881137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.631 hours/ns, 9.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099898 | 0.099898 | 0.099898 | 0.0 | 0.09 Output | 0.00022658 | 0.00022658 | 0.00022658 | 0.0 | 0.00 Modify | 0.38481 | 0.38481 | 0.38481 | 0.0 | 0.36 Other | | 0.06088 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890996178979, Press = -0.520492428700104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.757 hours/ns, 9.335 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 | 106.58 | 106.58 | 106.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099874 | 0.099874 | 0.099874 | 0.0 | 0.09 Output | 0.00016544 | 0.00016544 | 0.00016544 | 0.0 | 0.00 Modify | 0.38619 | 0.38619 | 0.38619 | 0.0 | 0.36 Other | | 0.06192 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870065548071, Press = -0.346461448098383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.218 hours/ns, 9.507 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 | 104.65 | 104.65 | 104.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098464 | 0.098464 | 0.098464 | 0.0 | 0.09 Output | 0.00016498 | 0.00016498 | 0.00016498 | 0.0 | 0.00 Modify | 0.37524 | 0.37524 | 0.37524 | 0.0 | 0.36 Other | | 0.05997 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874299580303, Press = -0.300187412744638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.926 hours/ns, 9.282 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 | 107.18 | 107.18 | 107.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099729 | 0.099729 | 0.099729 | 0.0 | 0.09 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.38788 | 0.38788 | 0.38788 | 0.0 | 0.36 Other | | 0.06102 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864169181215, Press = -0.179751459585938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.700 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 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09883 | 0.09883 | 0.09883 | 0.0 | 0.09 Output | 0.0001643 | 0.0001643 | 0.0001643 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 0.36 Other | | 0.06152 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856207014792, Press = 0.247879498507924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.888 hours/ns, 9.294 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 | 107.05 | 107.05 | 107.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099918 | 0.099918 | 0.099918 | 0.0 | 0.09 Output | 0.00020318 | 0.00020318 | 0.00020318 | 0.0 | 0.00 Modify | 0.38589 | 0.38589 | 0.38589 | 0.0 | 0.36 Other | | 0.06147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843891506861, Press = 0.470452539774047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.013 hours/ns, 9.255 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 | 107.5 | 107.5 | 107.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.09 Output | 0.00016719 | 0.00016719 | 0.00016719 | 0.0 | 0.00 Modify | 0.38885 | 0.38885 | 0.38885 | 0.0 | 0.36 Other | | 0.06112 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83941582815, Press = 0.237161720982085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.835 hours/ns, 9.310 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 | 106.86 | 106.86 | 106.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09929 | 0.09929 | 0.09929 | 0.0 | 0.09 Output | 0.00016265 | 0.00016265 | 0.00016265 | 0.0 | 0.00 Modify | 0.38744 | 0.38744 | 0.38744 | 0.0 | 0.36 Other | | 0.06099 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822996394593, Press = 0.240236232539146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.392 hours/ns, 9.451 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 | 105.28 | 105.28 | 105.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098481 | 0.098481 | 0.098481 | 0.0 | 0.09 Output | 0.00026509 | 0.00026509 | 0.00026509 | 0.0 | 0.00 Modify | 0.37518 | 0.37518 | 0.37518 | 0.0 | 0.35 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829914466079, Press = 0.216728903686633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.702 hours/ns, 9.352 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 | 106.39 | 106.39 | 106.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097849 | 0.097849 | 0.097849 | 0.0 | 0.09 Output | 0.00020521 | 0.00020521 | 0.00020521 | 0.0 | 0.00 Modify | 0.38289 | 0.38289 | 0.38289 | 0.0 | 0.36 Other | | 0.06108 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829551159041, Press = 0.353886137526514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.985 hours/ns, 9.264 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 | 107.4 | 107.4 | 107.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099304 | 0.099304 | 0.099304 | 0.0 | 0.09 Output | 0.00016638 | 0.00016638 | 0.00016638 | 0.0 | 0.00 Modify | 0.3865 | 0.3865 | 0.3865 | 0.0 | 0.36 Other | | 0.0615 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127892 ave 127892 max 127892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127892 Ave neighs/atom = 63.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83081876492, Press = 0.537100006528087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.577 hours/ns, 9.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.94 | 105.94 | 105.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098022 | 0.098022 | 0.098022 | 0.0 | 0.09 Output | 0.00039456 | 0.00039456 | 0.00039456 | 0.0 | 0.00 Modify | 0.3806 | 0.3806 | 0.3806 | 0.0 | 0.36 Other | | 0.06039 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824983191234, Press = 0.269488176774204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.754 hours/ns, 9.336 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 | 106.57 | 106.57 | 106.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098795 | 0.098795 | 0.098795 | 0.0 | 0.09 Output | 0.00016704 | 0.00016704 | 0.00016704 | 0.0 | 0.00 Modify | 0.38477 | 0.38477 | 0.38477 | 0.0 | 0.36 Other | | 0.06107 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817959719539, Press = 0.0330137958264104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.840 hours/ns, 9.309 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 | 106.88 | 106.88 | 106.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.09 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.38711 | 0.38711 | 0.38711 | 0.0 | 0.36 Other | | 0.06064 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802828246105, Press = -0.0999215799261472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 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 | 106.69 | 106.69 | 106.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098972 | 0.098972 | 0.098972 | 0.0 | 0.09 Output | 0.00016613 | 0.00016613 | 0.00016613 | 0.0 | 0.00 Modify | 0.38392 | 0.38392 | 0.38392 | 0.0 | 0.36 Other | | 0.06128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127896 ave uilds = 0 Dangerous builds = 0 flag: Temp = 293.361904163675, Press = 0.416772084929387 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8039.2644 -8039.2644 -8116.326 -8116.326 298.23649 298.23649 24081.976 24081.976 919.66105 919.66105 170000 -8044.8614 -8044.8614 -8120.4319 -8120.4319 292.46579 292.46579 24085.588 24085.588 -77.482857 -77.482857 Loop time of 107.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.765 hours/ns, 9.333 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 | 106.61 | 106.61 | 106.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099399 | 0.099399 | 0.099399 | 0.0 | 0.09 Output | 0.00016421 | 0.00016421 | 0.00016421 | 0.0 | 0.00 Modify | 0.38368 | 0.38368 | 0.38368 | 0.0 | 0.36 Other | | 0.06088 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369406421516, Press = 0.762821386574651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8044.8614 -8044.8614 -8120.4319 -8120.4319 292.46579 292.46579 24085.588 24085.588 -77.482857 -77.482857 171000 -8042.7141 -8042.7141 -8118.2423 -8118.2423 292.30187 292.30187 24092.508 24092.508 -387.54245 -387.54245 Loop time of 106.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.592 hours/ns, 9.387 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 | 105.99 | 105.99 | 105.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098797 | 0.098797 | 0.098797 | 0.0 | 0.09 Output | 0.00016368 | 0.00016368 | 0.00016368 | 0.0 | 0.00 Modify | 0.38032 | 0.38032 | 0.38032 | 0.0 | 0.36 Other | | 0.06089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379450750725, Press = 0.505643601969241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8042.7141 -8042.7141 -8118.2423 -8118.2423 292.30187 292.30187 24092.508 24092.508 -387.54245 -387.54245 172000 -8047.0401 -8047.0401 -8121.4672 -8121.4672 288.04075 288.04075 24076.988 24076.988 343.10304 343.10304 Loop time of 106.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.558 hours/ns, 9.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099413 | 0.099413 | 0.099413 | 0.0 | 0.09 Output | 0.00025413 | 0.00025413 | 0.00025413 | 0.0 | 0.00 Modify | 0.38133 | 0.38133 | 0.38133 | 0.0 | 0.36 Other | | 0.06146 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373455676289, Press = 0.754461135743304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8047.0401 -8047.0401 -8121.4672 -8121.4672 288.04075 288.04075 24076.988 24076.988 343.10304 343.10304 17300 -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 107.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.804 hours/ns, 9.320 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 | 106.75 | 106.75 | 106.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098665 | 0.098665 | 0.098665 | 0.0 | 0.09 Output | 0.00016592 | 0.00016592 | 0.00016592 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 0.36 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800562339176, Press = -0.251648311327357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.489 hours/ns, 9.420 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 | 105.62 | 105.62 | 105.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.09 Output | 0.00016567 | 0.00016567 | 0.00016567 | 0.0 | 0.00 Modify | 0.37834 | 0.37834 | 0.37834 | 0.0 | 0.36 Other | | 0.06052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803091380744, Press = -0.191908705802107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.695 hours/ns, 9.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.36 | 106.36 | 106.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098964 | 0.098964 | 0.098964 | 0.0 | 0.09 Output | 0.00020192 | 0.00020192 | 0.00020192 | 0.0 | 0.00 Modify | 0.38334 | 0.38334 | 0.38334 | 0.0 | 0.36 Other | | 0.06085 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788935630671, Press = -0.350563119427514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.633 hours/ns, 9.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 0.09 Output | 0.00016469 | 0.00016469 | 0.00016469 | 0.0 | 0.00 Modify | 0.38342 | 0.38342 | 0.38342 | 0.0 | 0.36 Other | | 0.06078 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774916726416, Press = -0.707185941073141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 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 | 104.78 | 104.78 | 104.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097994 | 0.097994 | 0.097994 | 0.0 | 0.09 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.37616 | 0.37616 | 0.37616 | 0.0 | 0.36 Other | | 0.05978 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772265250019, Press = -0.444508823947254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.633 hours/ns, 9.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099314 | 0.099314 | 0.099314 | 0.0 | 0.09 Output | 0.00016431 | 0.00016431 | 0.00016431 | 0.0 | 0.00 Modify | 0.37816 | 0.37816 | 0.37816 | 0.0 | 0.35 Other | | 0.06088 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764364733278, Press = -0.185222764500276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 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 | 105.96 | 105.96 | 105.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098962 | 0.098962 | 0.098962 | 0.0 | 0.09 Output | 0.00016782 | 0.00016782 | 0.00016782 | 0.0 | 0.00 Modify | 0.37931 | 0.37931 | 0.37931 | 0.0 | 0.36 Other | | 0.06063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765719675793, Press = -0.172964949753397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.502 hours/ns, 9.416 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 | 105.67 | 105.67 | 105.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098895 | 0.098895 | 0.098895 | 0.0 | 0.09 Output | 0.00016493 | 0.00016493 | 0.00016493 | 0.0 | 0.00 Modify | 0.37832 | 0.37832 | 0.37832 | 0.0 | 0.36 Other | | 0.06054 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746338168812, Press = -0.0365442119532207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.457 hours/ns, 9.430 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 | 105.51 | 105.51 | 105.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097593 | 0.097593 | 0.097593 | 0.0 | 0.09 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.37912 | 0.37912 | 0.37912 | 0.0 | 0.36 Other | | 0.06071 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745710855351, Press = 0.153799371755755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.706 hours/ns, 9.351 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 | 106.4 | 106.4 | 106.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098494 | 0.098494 | 0.098494 | 0.0 | 0.09 Output | 0.00016348 | 0.00016348 | 0.00016348 | 0.0 | 0.00 Modify | 0.38291 | 0.38291 | 0.38291 | 0.0 | 0.36 Other | | 0.06047 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752921688277, Press = 0.323626811384313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.890 hours/ns, 9.293 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 | 107.05 | 107.05 | 107.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.09 Output | 0.00029068 | 0.00029068 | 0.00029068 | 0.0 | 0.00 Modify | 0.38923 | 0.38923 | 0.38923 | 0.0 | 0.36 Other | | 0.06137 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76849936992, Press = 0.276976146011376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.619 hours/ns, 9.378 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 | 106.09 | 106.09 | 106.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099404 | 0.099404 | 0.099404 | 0.0 | 0.09 Output | 0.00020638 | 0.00020638 | 0.00020638 | 0.0 | 0.00 Modify | 0.38203 | 0.38203 | 0.38203 | 0.0 | 0.36 Other | | 0.06047 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779055459948, Press = 0.287393890947765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.241 hours/ns, 9.500 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 | 104.73 | 104.73 | 104.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098087 | 0.098087 | 0.098087 | 0.0 | 0.09 Output | 0.00021544 | 0.00021544 | 0.00021544 | 0.0 | 0.00 Modify | 0.37672 | 0.37672 | 0.37672 | 0.0 | 0.36 Other | | 0.06056 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772344476597, Press = 0.273624357710314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.335 hours/ns, 9.469 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 | 105.07 | 105.07 | 105.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098006 | 0.098006 | 0.098006 | 0.0 | 0.09 Output | 0.00017102 | 0.00017102 | 0.00017102 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 0.36 Other | | 0.06074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766656039766, Press = 0.372255634293118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.621 hours/ns, 9.378 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 | 106.09 | 106.09 | 106.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09857 | 0.09857 | 0.09857 | 0.0 | 0.09 Output | 0.00016562 | 0.00016562 | 0.00016562 | 0.0 | 0.00 Modify | 0.38158 | 0.38158 | 0.38158 | 0.0 | 0.36 Other | | 0.06081 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773559997661, Press = 0.397587073061964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.542 hours/ns, 9.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.81 | 105.81 | 105.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099106 | 0.099106 | 0.099106 | 0.0 | 0.09 Output | 0.00020536 | 0.00020536 | 0.00020536 | 0.0 | 0.00 Modify | 0.37947 | 0.37947 | 0.37947 | 0.0 | 0.36 Other | | 0.06045 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773258441116, Press = 0.302432023320013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 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 | 105.96 | 105.96 | 105.96 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097842 | 0.097842 | 0.097842 | 0.0 | 0.09 Output | 0.0001641 | 0.0001641 | 0.0001641 | 0.0 | 0.00 Modify | 0.37749 | 0.37749 | 0.37749 | 0.0 | 0.35 Other | | 0.0605 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779370534129, Press = 0.103134159074937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.562 hours/ns, 9.396 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098288 | 0.098288 | 0.098288 | 0.0 | 0.09 Output | 0.00020068 | 0.00020068 | 0.00020068 | 0.0 | 0.00 Modify | 0.37919 | 0.37919 | 0.37919 | 0.0 | 0.36 Other | | 0.06106 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79317347358, Press = 0.0451109190774693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.620 hours/ns, 9.378 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 | 106.09 | 106.09 | 106.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098962 | 0.098962 | 0.098962 | 0.0 | 0.09 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.38381 | 0.38381 | 0.38381 | 0.0 | 0.36 Other | | 0.06083 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80639280069, Press = -0.0342511850068171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.980 hours/ns, 9.266 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 | 107.38 | 107.38 | 107.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099593 | 0.099593 | 0.099593 | 0.0 | 0.09 Output | 0.00016509 | 0.00016509 | 0.00016509 | 0.0 | 0.00 Modify | 0.38925 | 0.38925 | 0.38925 | 0.0 | 0.36 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807068554415, Press = -0.0623259248318551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.354 hours/ns, 9.463 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 | 105.14 | 105.14 | 105.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098326 | 0.098326 | 0.098326 | 0.0 | 0.09 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.36 Other | | 0.06089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816290265221, Press = -0.328136260872984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.972 hours/ns, 9.268 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 | 107.35 | 107.35 | 107.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098784 | 0.098784 | 0.098784 | 0.0 | 0.09 Output | 0.00024956 | 0.00024956 | 0.00024956 | 0.0 | 0.00 Modify | 0.38796 | 0.38796 | 0.38796 | 0.0 | 0.36 Other | | 0.06131 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835354718343, Press = -0.418047966203959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.491 hours/ns, 9.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.63 | 105.63 | 105.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097924 | 0.097924 | 0.097924 | 0.0 | 0.09 Output | 0.00016549 | 0.00016549 | 0.00016549 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 0.36 Other | | 0.06057 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842803569038, Press = -0.35293722584226 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.040 hours/ns, 9.247 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 | 107.59 | 107.59 | 107.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.09 Output | 0.00020452 | 0.00020452 | 0.00020452 | 0.0 | 0.00 Modify | 0.3897 | 0.3897 | 0.3897 | 0.0 | 0.36 Other | | 0.06132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840744200588, Press = -0.198738271278667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.543 hours/ns, 9.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.82 | 105.82 | 105.82 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097183 | 0.097183 | 0.097183 | 0.0 | 0.09 Output | 0.00020255 | 0.00020255 | 0.00020255 | 0.0 | 0.00 Modify | 0.37946 | 0.37946 | 0.37946 | 0.0 | 0.36 Other | | 0.05975 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857650517146, Press = -0.0182318581564543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.246 hours/ns, 9.498 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097844 | 0.097844 | 0.097844 | 0.0 | 0.09 Output | 0.00016415 | 0.00016415 | 0.00016415 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 0.36 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865823843307, Press = 0.0633629606919403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.804 hours/ns, 9.320 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 | 106.75 | 106.75 | 106.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098999 | 0.098999 | 0.098999 | 0.0 | 0.09 Output | 0.00016519 | 0.00016519 | 0.00016519 | 0.0 | 0.00 Modify | 0.3847 | 0.3847 | 0.3847 | 0.0 | 0.36 Other | | 0.0617 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882814925961, Press = 0.098155291736654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.074 hours/ns, 9.237 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 | 107.71 | 107.71 | 107.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.09 Output | 0.00016496 | 0.00016496 | 0.00016496 | 0.0 | 0.00 Modify | 0.39013 | 0.39013 | 0.39013 | 0.0 | 0.36 Other | | 0.06182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88470770257, Press = 0.119579017274225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.722 hours/ns, 9.346 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.45 | 106.45 | 106.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099472 | 0.099472 | 0.099472 | 0.0 | 0.09 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 0.36 Other | | 0.06135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887542119646, Press = 0.17130959926183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.419 hours/ns, 9.442 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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098211 | 0.098211 | 0.098211 | 0.0 | 0.09 Output | 0.00016479 | 0.00016479 | 0.00016479 | 0.0 | 0.00 Modify | 0.37689 | 0.37689 | 0.37689 | 0.0 | 0.36 Other | | 0.06088 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90524741118, Press = 0.161156603555987 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 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 | 106.69 | 106.69 | 106.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099084 | 0.099084 | 0.099084 | 0.0 | 0.09 Output | 0.00016707 | 0.00016707 | 0.00016707 | 0.0 | 0.00 Modify | 0.38156 | 0.38156 | 0.38156 | 0.0 | 0.36 Other | | 0.06059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909563416332, Press = 0.122556357373827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.846 hours/ns, 9.307 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 | 106.9 | 106.9 | 106.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098994 | 0.098994 | 0.098994 | 0.0 | 0.09 Output | 0.00047904 | 0.00047904 | 0.00047904 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 0.36 Other | | 0.06133 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910251248899, Press = -0.0377288577743896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.142 hours/ns, 9.216 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 | 107.96 | 107.96 | 107.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.09 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.39024 | 0.39024 | 0.39024 | 0.0 | 0.36 Other | | 0.06185 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926207040171, Press = -0.0759759165644317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.850 hours/ns, 9.306 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 | 106.91 | 106.91 | 106.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099107 | 0.099107 | 0.099107 | 0.0 | 0.09 Output | 0.00016389 | 0.00016389 | 0.00016389 | 0.0 | 0.00 Modify | 0.38546 | 0.38546 | 0.38546 | 0.0 | 0.36 Other | | 0.06122 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127902 ave 127902 max 127902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127902 Ave neighs/atom = 63.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929236873702, Press = -0.0300611565634638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.827 hours/ns, 9.313 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 | 106.83 | 106.83 | 106.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098509 | 0.098509 | 0.098509 | 0.0 | 0.09 Output | 0.00016498 | 0.00016498 | 0.00016498 | 0.0 | 0.00 Modify | 0.38582 | 0.38582 | 0.38582 | 0.0 | 0.36 Other | | 0.06104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925283083356, Press = -0.0380200040182331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.557 hours/ns, 9.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098598 | 0.098598 | 0.098598 | 0.0 | 0.09 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.3812 | 0.3812 | 0.3812 | 0.0 | 0.36 Other | | 0.06027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914859105255, Press = -0.11479299956954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.821 hours/ns, 9.315 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 | 106.81 | 106.81 | 106.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099406 | 0.099406 | 0.099406 | 0.0 | 0.09 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.38788 | 0.38788 | 0.38788 | 0.0 | 0.36 Other | | 0.06138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918384034883, Press = -0.253873155973578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.022 hours/ns, 9.252 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 | 107.53 | 107.53 | 107.53 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099775 | 0.099775 | 0.099775 | 0.0 | 0.09 Output | 0.0001663 | 0.0001663 | 0.0001663 | 0.0 | 0.00 Modify | 0.38945 | 0.38945 | 0.38945 | 0.0 | 0.36 Other | | 0.06139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906079012107, Press = -0.199137212542311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.587 hours/ns, 9.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.97 | 105.97 | 105.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098825 | 0.098825 | 0.098825 | 0.0 | 0.09 Output | 0.00020689 | 0.00020689 | 0.00020689 | 0.0 | 0.00 Modify | 0.38241 | 0.38241 | 0.38241 | 0.0 | 0.36 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898048004346, Press = -0.291568704537125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.914 hours/ns, 9.286 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 | 107.14 | 107.14 | 107.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099702 | 0.099702 | 0.099702 | 0.0 | 0.09 Output | 0.00016575 | 0.00016575 | 0.00016575 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 0.36 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892689555161, Press = -0.312371855464984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.917 hours/ns, 9.285 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 | 107.15 | 107.15 | 107.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098706 | 0.098706 | 0.098706 | 0.0 | 0.09 Output | 0.00020148 | 0.00020148 | 0.00020148 | 0.0 | 0.00 Modify | 0.38788 | 0.38788 | 0.38788 | 0.0 | 0.36 Other | | 0.06134 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884056931372, Press = -0.19810006812864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.612 hours/ns, 9.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.06 | 106.06 | 106.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098557 | 0.098557 | 0.098557 | 0.0 | 0.09 Output | 0.00021859 | 0.00021859 | 0.00021859 | 0.0 | 0.00 Modify | 0.38353 | 0.38353 | 0.38353 | 0.0 | 0.36 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883136290044, Press = -0.0422610262291756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.111 hours/ns, 9.225 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 | 107.85 | 107.85 | 107.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09983 | 0.09983 | 0.09983 | 0.0 | 0.09 Output | 0.00016441 | 0.00016441 | 0.00016441 | 0.0 | 0.00 Modify | 0.38932 | 0.38932 | 0.38932 | 0.0 | 0.36 Other | | 0.06141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899016738473, Press = 0.00458089948625461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098255 | 0.098255 | 0.098255 | 0.0 | 0.09 Output | 0.00016501 | 0.00016501 | 0.00016501 | 0.0 | 0.00 Modify | 0.37744 | 0.37744 | 0.37744 | 0.0 | 0.36 Other | | 0.06056 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90697628186, Press = 0.0481193003709896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.781 hours/ns, 9.327 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 | 106.67 | 106.67 | 106.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098838 | 0.098838 | 0.098838 | 0.0 | 0.09 Output | 0.00016352 | 0.00016352 | 0.00016352 | 0.0 | 0.00 Modify | 0.38269 | 0.38269 | 0.38269 | 0.0 | 0.36 Other | | 0.06026 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923955572032, Press = 0.272721429483207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.780 hours/ns, 9.328 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 | 106.67 | 106.67 | 106.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099249 | 0.099249 | 0.099249 | 0.0 | 0.09 Output | 0.00019968 | 0.00019968 | 0.00019968 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 0.36 Other | | 0.06083 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924988729799, Press = 0.600654675653561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.060 hours/ns, 9.241 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 | 107.67 | 107.67 | 107.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099904 | 0.099904 | 0.099904 | 0.0 | 0.09 Output | 0.00016538 | 0.00016538 | 0.00016538 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 0.36 Other | | 0.06104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927342724578, Press = 0.42724645844176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 104.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.119 hours/ns, 9.539 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 | 104.3 | 104.3 | 104.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0967 | 0.0967 | 0.0967 | 0.0 | 0.09 Output | 0.00016548 | 0.00016548 | 0.00016548 | 0.0 | 0.00 Modify | 0.37265 | 0.37265 | 0.37265 | 0.0 | 0.36 Other | | 0.06008 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915689624409, Press = 0.33778645699175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.191 hours/ns, 9.201 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 | 108.14 | 108.14 | 108.14 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099538 | 0.099538 | 0.099538 | 0.0 | 0.09 Output | 0.00016344 | 0.00016344 | 0.00016344 | 0.0 | 0.00 Modify | 0.38728 | 0.38728 | 0.38728 | 0.0 | 0.36 Other | | 0.06131 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919427497617, Press = 0.168947859048242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 108.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.122 hours/ns, 9.222 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 | 107.88 | 107.88 | 107.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.09 Output | 0.00016548 | 0.00016548 | 0.00016548 | 0.0 | 0.00 Modify | 0.39127 | 0.39127 | 0.39127 | 0.0 | 0.36 Other | | 0.06167 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92509603277, Press = 0.173392310899423 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.628 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 | 106.12 | 106.12 | 106.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099218 | 0.099218 | 0.099218 | 0.0 | 0.09 Output | 0.00020315 | 0.00020315 | 0.00020315 | 0.0 | 0.00 Modify | 0.38038 | 0.38038 | 0.38038 | 0.0 | 0.36 Other | | 0.0613 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93650365265, Press = 0.159180613702308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.385 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098141 | 0.098141 | 0.098141 | 0.0 | 0.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 0.36 Other | | 0.06071 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945435637617, Press = 0.086444555745586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.933 hours/ns, 9.280 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 | 107.21 | 107.21 | 107.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099396 | 0.099396 | 0.099396 | 0.0 | 0.09 Output | 0.00024944 | 0.00024944 | 0.00024944 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 0.36 Other | | 0.06108 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949483378546, Press = -0.0441988652577464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.549 hours/ns, 9.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.84 | 105.84 | 105.84 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098249 | 0.098249 | 0.098249 | 0.0 | 0.09 Output | 0.00016381 | 0.00016381 | 0.00016381 | 0.0 | 0.00 Modify | 0.37781 | 0.37781 | 0.37781 | 0.0 | 0.36 Other | | 0.06074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943143853944, Press = -0.0767938586917928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.641 hours/ns, 9.372 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.17 | 106.17 | 106.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098673 | 0.098673 | 0.098673 | 0.0 | 0.09 Output | 0.0001678 | 0.0001678 | 0.0001678 | 0.0 | 0.00 Modify | 0.38063 | 0.38063 | 0.38063 | 0.0 | 0.36 Other | | 0.06087 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937255652961, Press = -0.0844854438035362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.385 hours/ns, 9.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098412 | 0.098412 | 0.098412 | 0.0 | 0.09 Output | 0.0001632 | 0.0001632 | 0.0001632 | 0.0 | 0.00 Modify | 0.37649 | 0.37649 | 0.37649 | 0.0 | 0.36 Other | | 0.0605 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934761410219, Press = -0.191080265461615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.481 hours/ns, 9.422 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 | 105.59 | 105.59 | 105.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098491 | 0.098491 | 0.098491 | 0.0 | 0.09 Output | 0.0001654 | 0.0001654 | 0.0001654 | 0.0 | 0.00 Modify | 0.3798 | 0.3798 | 0.3798 | 0.0 | 0.36 Other | | 0.06063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127904 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945505882105, Press = -0.426134799264289 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 106.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.675 hours/ns, 9.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.29 | 106.29 | 106.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098689 | 0.098689 | 0.098689 | 0.0 | 0.09 Output | 0.00022966 | 0.00022966 | 0.00022966 | 0.0 | 0.00 Modify | 0.38207 | 0.38207 | 0.38207 | 0.0 | 0.36 Other | | 0.06035 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954784706266, Press = -0.441735993372494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 107.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.904 hours/ns, 9.289 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 | 107.11 | 107.11 | 107.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098481 | 0.098481 | 0.098481 | 0.0 | 0.09 Output | 0.00019652 | 0.00019652 | 0.00019652 | 0.0 | 0.00 Modify | 0.38681 | 0.38681 | 0.38681 | 0.0 | 0.36 Other | | 0.06128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127884 ave 127884 max 127884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127884 Ave neighs/atom = 63.942 Neighbor list builds = 0 Dangerous builds = 0 24112.2967302494 LAMMPS calculation completed om: 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 105.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.302 hours/ns, 9.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.95 | 104.95 | 104.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097557 | 0.097557 | 0.097557 | 0.0 | 0.09 Output | 0.00016535 | 0.00016535 | 0.00016535 | 0.0 | 0.00 Modify | 0.37501 | 0.37501 | 0.37501 | 0.0 | 0.36 Other | | 0.0607 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 0 Dangerous builds = 0 24085.8866446576 LAMMPS calculation completed