LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000468969 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 223665.440515879 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6781.2224 -6781.2224 -6922.4167 -6922.4167 273.15 273.15 223665.44 223665.44 674.27651 674.27651 1000 -6623.9328 -6623.9328 -6765.3594 -6765.3594 273.59931 273.59931 228907.73 228907.73 -258.37209 -258.37209 Loop time of 128.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.618 hours/ns, 7.799 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.47 | 126.47 | 126.47 | 0.0 | 98.63 Neigh | 1.1249 | 1.1249 | 1.1249 | 0.0 | 0.88 Comm | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31822 | 0.31822 | 0.31822 | 0.0 | 0.25 Other | | 0.1237 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54568e+06 ave 2.54568e+06 max 2.54568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545680 Ave neighs/atom = 636.42 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6623.9328 -6623.9328 -6765.3594 -6765.3594 273.59931 273.59931 228907.73 228907.73 -258.37209 -258.37209 2000 -6631.314 -6631.314 -6774.942 -6774.942 277.85812 277.85812 228196.04 228196.04 -0.56412188 -0.56412188 Loop time of 144.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.120 hours/ns, 6.924 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.05 | 143.05 | 143.05 | 0.0 | 99.04 Neigh | 0.9219 | 0.9219 | 0.9219 | 0.0 | 0.64 Comm | 0.16664 | 0.16664 | 0.16664 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.27041 | 0.27041 | 0.27041 | 0.0 | 0.19 Other | | 0.02349 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22.54386e+06 ave 2.54386e+06 max 2.54386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543862 Ave neighs/atom = 635.966 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6587.2123 -6587.2123 -6752.5511 -6752.5511 319.85912 319.85912 229010.26 229010.26 -54.484569 -54.484569 3000 -6595.1343 -6595.1343 -6761.1106 -6761.1106 321.09249 321.09249 228723.52 228723.52 9.4709738 9.4709738 Loop time of 142.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.716 hours/ns, 6.994 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.4 | 141.4 | 141.4 | 0.0 | 98.90 Neigh | 0.91961 | 0.91961 | 0.91961 | 0.0 | 0.64 Comm | 0.27663 | 0.27663 | 0.27663 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31482 | 0.31482 | 0.31482 | 0.0 | 0.22 Other | | 0.06371 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54784e+06 ave 2.54784e+06 max 2.54784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547836 Ave neighs/atom = 636.959 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6595.1343 -6595.1343 -6761.1106 -6761.1106 321.09249 321.09249 228723.52 228723.52 9.4709738 9.4709738 4000 -6602.3479 -6602.3479 -6758.2924 -6758.2924 301.68526 301.68526 228643.97 228643.97 26.877917 26.877917 Loop time of 136.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.816 hours/ns, 7.345 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.38 | 134.38 | 134.38 | 0.0 | 98.70 Neigh | 1.1572 | 1.1572 | 1.1572 | 0.0 | 0.85 Comm | 0.27691 | 0.27691 | 0.27691 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30486 | 0.30486 | 0.30486 | 0.0 | 0.22 Other | | 0.02403 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54938e+06 ave 2.54938e+06 max 2.54938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549376 Ave neighs/atom = 637.344 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6602.3479 -6602.3479 -6758.2924 -6758.2924 301.68526 301.68526 228643.97 228643.97 26.877917 26.877917 5000 -6588.5067 -6588.5067 -6751.3533 -6751.3533 315.0379 315.0379 228925.52 228925.52 1.5272553 1.5272553 Loop time of 132.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.919 hours/ns, 7.524 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.52 | 131.52 | 131.52 | 0.0 | 98.95 Neigh | 0.88408 | 0.88408 | 0.88408 | 0.0 | 0.67 Comm | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29666 | 0.29666 | 0.29666 | 0.0 | 0.22 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54442e+06 ave 2.54442e+06 max 2.54442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544420 Ave neighs/atom = 636.105 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 319.510429450118, Press = -58.1094905044882 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6588.5067 -6588.5067 -6751.3533 -6751.3533 315.0379 315.0379 228925.52 228925.52 1.5272553 1.5272553 6000 -6599.0242 -6599.0242 -6755.532 -6755.532 302.775 302.775 228584.07 228584.07 87.542062 87.542062 Loop time of 152.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.227 hours/ns, 6.578 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.37 | 150.37 | 150.37 | 0.0 | 98.91 Neigh | 1.0397 | 1.0397 | 1.0397 | 0.0 | 0.68 Comm | 0.18651 | 0.18651 | 0.18651 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 0.26 Other | | 0.02343 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55041e+06 ave 2.55041e+06 max 2.55041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550408 Ave neighs/atom = 637.602 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.846327946187, Press = 4.3962375651411 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6599.0242 -6599.0242 -6755.532 -6755.532 302.775 302.775 228584.07 228584.07 87.542062 87.542062 7000 -6585.3291 -6585.3291 -6754.4267 -6754.4267 327.13084 327.13084 229426.32 229426.32 -257.58873 -257.58873 Loop time of 149.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.627 hours/ns, 6.673 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.86 | 147.86 | 147.86 | 0.0 | 98.67 Neigh | 1.3094 | 1.3094 | 1.3094 | 0.0 | 0.87 Comm | 0.27263 | 0.27263 | 0.27263 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39059 | 0.39059 | 0.39059 | 0.0 | 0.26 Other | | 0.02391 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54184e+06 ave 2.54184e+06 max 2.54184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2541836 Ave neighs/atom = 635.459 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.248576032212, Press = -4.34493643609878 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6585.3291 -6585.3291 -6754.4267 -6754.4267 327.13084 327.13084 229426.32 229426.32 -257.58873 -257.58873 8000 -6594.7949 -6594.7949 -6756.1651 -6756.1651 312.18158 312.18158 228144.72 228144.72 322.35509 322.35509 Loop time of 151.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.966 hours/ns, 6.619 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.2 | 149.2 | 149.2 | 0.0 | 98.76 Neigh | 1.363 | 1.363 | 1.363 | 0.0 | 0.90 Comm | 0.207 | 0.207 | 0.207 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23715 | 0.23715 | 0.23715 | 0.0 | 0.16 Other | | 0.07339 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55111e+06 ave 2.55111e+06 max 2.55111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551110 Ave neighs/atom = 637.778 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.396146661253, Press = -0.448688549064489 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6594.7949 -6594.7949 -6756.1651 -6756.1651 312.18158 312.18158 228144.72 228144.72 322.35509 322.35509 9000 -6590.7033 -6590.7033 -6752.0871 -6752.0871 312.20809 312.20809 229223 229223 -170.9185 -170.9185 Loop time of 152.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.429 hours/ns, 6.547 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.79 | 150.79 | 150.79 | 0.0 | 98.72 Neigh | 1.3073 | 1.3073 | 1.3073 | 0.0 | 0.86 Comm | 0.22692 | 0.22692 | 0.22692 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 0.24 Other | | 0.06362 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55214e+06 ave 2.55214e+06 max 2.55214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552136 Ave neighs/atom = 638.034 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.429008491324, Press = 1.36507516150892 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6590.7033 -6590.7033 -6752.0871 -6752.0871 312.20809 312.20809 229223 229223 -170.9185 -170.9185 10000 -6592.4197 -6592.4197 -6754.6772 -6754.6772 313.89816 313.89816 228764.34 228764.34 31.200981 31.200981 Loop time of 140.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.061 hours/ns, 7.111 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.82 | 138.82 | 138.82 | 0.0 | 98.72 Neigh | 1.0812 | 1.0812 | 1.0812 | 0.0 | 0.77 Comm | 0.28636 | 0.28636 | 0.28636 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3712 | 0.3712 | 0.3712 | 0.0 | 0.26 Other | | 0.06371 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54405e+06 ave 2.54405e+06 max 2.54405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544046 Ave neighs/atom = 636.011 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.298022055825, Press = -1.475301155186 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6592.4197 -6592.4197 -6754.6772 -6754.6772 313.89816 313.89816 228764.34 228764.34 31.200981 31.200981 11000 -6590.7342 -6590.7342 -6754.3779 -6754.3779 316.57989 316.57989 228771.55 228771.55 42.469763 42.469763 Loop time of 145.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.550 hours/ns, 6.850 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.17 | 144.17 | 144.17 | 0.0 | 98.76 Neigh | 1.1567 | 1.1567 | 1.1567 | 0.0 | 0.79 Comm | 0.20449 | 0.20449 | 0.20449 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3415 | 0.3415 | 0.3415 | 0.0 | 0.23 Other | | 0.1037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54778e+06 ave 2.54778e+06 max 2.54778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547780 Ave neighs/atom = 636.945 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.445881534108, Press = 0.5364569985275 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6590.7342 -6590.7342 -6754.3779 -6754.3779 316.57989 316.57989 228771.55 228771.55 42.469763 42.469763 12000 -6584.8944 -6584.8944 -6751.0408 -6751.0408 321.42145 321.42145 229158.16 229158.16 -105.05891 -105.05891 Loop time of 155.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.224 hours/ns, 6.426 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.81 | 153.81 | 153.81 | 0.0 | 98.85 Neigh | 1.1742 | 1.1742 | 1.1742 | 0.0 | 0.75 Comm | 0.19542 | 0.19542 | 0.19542 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34259 | 0.34259 | 0.34259 | 0.0 | 0.22 Other | | 0.08441 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54435e+06 ave 2.54435e+06 max 2.54435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544348 Ave neighs/atom = 636.087 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.433377117983, Press = -0.587688647858885 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6584.8944 -6584.8944 -6751.0408 -6751.0408 321.42145 321.42145 229158.16 229158.16 -105.05891 -105.05891 13000 -6592.7259 -6592.7259 -6756.9439 -6756.9439 317.69089 317.69089 228197.02 228197.02 302.36555 302.36555 Loop time of 150.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.747 hours/ns, 6.654 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.53 | 148.53 | 148.53 | 0.0 | 98.83 Neigh | 1.1265 | 1.1265 | 1.1265 | 0.0 | 0.75 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39162 | 0.39162 | 0.39162 | 0.0 | 0.26 Other | | 0.02361 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54185e+06 ave 2.54185e+06 max 2.54185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2541848 Ave neighs/atom = 635.462 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.609812156583, Press = -0.44026919537808 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6592.7259 -6592.7259 -6756.9439 -6756.9439 317.69089 317.69089 228197.02 228197.02 302.36555 302.36555 14000 -6590.1598 -6590.1598 -6754.0558 -6754.0558 317.06789 317.06789 229167.79 229167.79 -160.44531 -160.44531 Loop time of 146.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.568 hours/ns, 6.847 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.3 | 144.3 | 144.3 | 0.0 | 98.80 Neigh | 1.1656 | 1.1656 | 1.1656 | 0.0 | 0.80 Comm | 0.1675 | 0.1675 | 0.1675 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 0.21 Other | | 0.1037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55009e+06 ave 2.55009e+06 max 2.55009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550092 Ave neighs/atom = 637.523 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.498809681581, Press = 1.4574496239821 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6590.1598 -6590.1598 -6754.0558 -6754.0558 317.06789 317.06789 229167.79 229167.79 -160.44531 -160.44531 15000 -6594.3465 -6594.3465 -6753.4454 -6753.4454 307.78759 307.78759 228837.64 228837.64 -12.360861 -12.360861 Loop time of 146.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.703 hours/ns, 6.824 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.5 | 144.5 | 144.5 | 0.0 | 98.61 Neigh | 1.2892 | 1.2892 | 1.2892 | 0.0 | 0.88 Comm | 0.26758 | 0.26758 | 0.26758 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45307 | 0.45307 | 0.45307 | 0.0 | 0.31 Other | | 0.02365 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54538e+06 ave 2.54538e+06 max 2.54538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545382 Ave neighs/atom = 636.346 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.551355212636, Press = -0.745802145908602 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6594.3465 -6594.3465 -6753.4454 -6753.4454 307.78759 307.78759 228837.64 228837.64 -12.360861 -12.360861 16000 -6593.1273 -6593.1273 -6753.7634 -6753.7634 310.76126 310.76126 228564.03 228564.03 131.92331 131.92331 Loop time of 144.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.089 hours/ns, 6.929 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.66 | 142.66 | 142.66 | 0.0 | 98.85 Neigh | 1.1538 | 1.1538 | 1.1538 | 0.0 | 0.80 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26079 | 0.26079 | 0.26079 | 0.0 | 0.18 Other | | 0.07317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54916e+06 ave 2.54916e+06 max 2.54916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549164 Ave neighs/atom = 637.291 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.372718909854, Press = 0.388058267868877 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6593.1273 -6593.1273 -6753.7634 -6753.7634 310.76126 310.76126 228564.03 228564.03 131.92331 131.92331 17000 -6594.8888 -6594.8888 -6755.2289 -6755.2289 310.18877 310.18877 229104.59 229104.59 -153.3608 -153.3608 Loop time of 138.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.422 hours/ns, 7.230 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.65 | 136.65 | 136.65 | 0.0 | 98.79 Neigh | 1.114 | 1.114 | 1.114 | 0.0 | 0.81 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32245 | 0.32245 | 0.32245 | 0.0 | 0.23 Other | | 0.06362 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54477e+06 ave 2.54477e+06 max 2.54477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544774 Ave neighs/atom = 636.193 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.366901571688, Press = -0.0699735199824302 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6594.8888 -6594.8888 -6755.2289 -6755.2289 310.18877 310.18877 229104.59 229104.59 -153.3608 -153.3608 18000 -6593.1291 -6593.1291 -6753.6384 -6753.6384 310.51621 310.51621 228621.36 228621.36 105.79677 105.79677 Loop time of 138.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.525 hours/ns, 7.210 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.8 | 136.8 | 136.8 | 0.0 | 98.64 Neigh | 1.1143 | 1.1143 | 1.1143 | 0.0 | 0.80 Comm | 0.30736 | 0.30736 | 0.30736 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 0.29 Other | | 0.06369 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54485e+06 ave 2.54485e+06 max 2.54485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544846 Ave neighs/atom = 636.212 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.355363753475, Press = -0.275713113857419 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6593.1291 -6593.1291 -6753.6384 -6753.6384 310.51621 310.51621 228621.36 228621.36 105.79677 105.79677 19000 -6591.1612 -6591.1612 -6752.8398 -6752.8398 312.77826 312.77826 228794.86 228794.86 31.057315 31.057315 Loop time of 154.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.557 ns/day, 43.051 hours/ns, 6.452 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.24 | 153.24 | 153.24 | 0.0 | 98.87 Neigh | 1.0102 | 1.0102 | 1.0102 | 0.0 | 0.65 Comm | 0.30313 | 0.30313 | 0.30313 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.23 Other | | 0.0741 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54691e+06 ave 2.54691e+06 max 2.54691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546906 Ave neighs/atom = 636.726 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.37486365267, Press = 0.0865193066879047 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6591.1612 -6591.1612 -6752.8398 -6752.8398 312.77826 312.77826 228794.86 228794.86 31.057315 31.057315 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 Loop time of 150.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.673 hours/ns, 6.666 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.23 | 148.23 | 148.23 | 0.0 | 98.80 Neigh | 1.1728 | 1.1728 | 1.1728 | 0.0 | 0.78 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43142 | 0.43142 | 0.43142 | 0.0 | 0.29 Other | | 0.04352 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5464e+06 ave 2.5464e+06 max 2.5464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546402 Ave neighs/atom = 636.601 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.379588186069, Press = -0.292563415882464 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 21000 -6591.411 -6591.411 -6752.8202 -6752.8202 312.25704 312.25704 228799.46 228799.46 37.267075 37.267075 Loop time of 150.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.772 hours/ns, 6.650 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 98.83 Neigh | 1.0805 | 1.0805 | 1.0805 | 0.0 | 0.72 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45444 | 0.45444 | 0.45444 | 0.0 | 0.30 Other | | 0.06369 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54852e+06 ave 2.54852e+06 max 2.54852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548516 Ave neighs/atom = 637.129 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.282342213828, Press = 0.266084140818978 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocatio | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 Loop time of 118.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.812 hours/ns, 8.466 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.86 | 116.86 | 116.86 | 0.0 | 98.93 Neigh | 0.68643 | 0.68643 | 0.68643 | 0.0 | 0.58 Comm | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32172 | 0.32172 | 0.32172 | 0.0 | 0.27 Other | | 0.044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5499e+06 ave 2.5499e+06 max 2.5499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549904 Ave neighs/atom = 637.476 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.420424106299, Press = 0.229828758885031 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 Loop time of 127.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.289 hours/ns, 7.872 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.94 | 125.94 | 125.94 | 0.0 | 99.14 Neigh | 0.55027 | 0.55027 | 0.55027 | 0.0 | 0.43 Comm | 0.22958 | 0.22958 | 0.22958 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 0.20 Other | | 0.06058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55309e+06 ave 2.55309e+06 max 2.55309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553094 Ave neighs/atom = 638.274 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.355295963203, Press = -4.87413971643868e-05 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 Loop time of 134.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.295 hours/ns, 7.448 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.66 | 132.66 | 132.66 | 0.0 | 98.81 Neigh | 0.97602 | 0.97602 | 0.97602 | 0.0 | 0.73 Comm | 0.19881 | 0.19881 | 0.19881 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39969 | 0.39969 | 0.39969 | 0.0 | 0.30 Other | | 0.02374 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55923e+06 ave 2.55923e+06 max 2.55923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2559228 Ave neighs/atom = 639.807 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.378884006007, Press = 0.4210942507208 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 Loop time of 128.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.685 hours/ns, 7.784 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.15 | 127.15 | 127.15 | 0.0 | 98.98 Neigh | 0.90245 | 0.90245 | 0.90245 | 0.0 | 0.70 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24123 | 0.24123 | 0.24123 | 0.0 | 0.19 Other | | 0.02362 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5585e+06 ave 2.5585e+06 max 2.5585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558496 Ave neighs/atom = 639.624 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35782718813, Press = 0.684472918120692 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 Loop time of 119.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.209 hours/ns, 8.365 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.23 | 118.23 | 118.23 | 0.0 | 98.89 Neigh | 0.76228 | 0.76228 | 0.76228 | 0.0 | 0.64 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33267 | 0.33267 | 0.33267 | 0.0 | 0.28 Other | | 0.06369 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553852 Ave neighs/atom = 638.463 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.36121870929, Press = 0.435783548533711 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 27000 -6657.8941 -6657.8941 -6787.7597 -6787.7597 251.23381 251.23381 227502.3 227502.3 140.53202 140.53202 Loop time of 119.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.182 hours/ns, 8.371 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.43 | 118.43 | 118.43 | 0.0 | 99.14 Neigh | 0.59485 | 0.59485 | 0.59485 | 0.0 | 0.50 Comm | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2405 | 0.2405 | 0.2405 | 0.0 | 0.20 Other | | 0.02358 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55714e+06 ave 2.55714e+06 max 2.55714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557140 Ave neighs/atom = 639.285 Neighbor list builds = 4 Dangerous builds = 0 227794.300253878 LAMMPS calculation completed