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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.023901 secs Initial system volume: 66430.070226323 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.089 -13278.089 -13439.96 -13439.96 313.15 313.15 66430.07 66430.07 2602.6925 2602.6925 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39815 -610.39815 Loop time of 104.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.113 hours/ns, 9.541 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.21 | 104.21 | 104.21 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 0.32 Other | | 0.09983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.1 | 15.1 | 15.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39815 -610.39815 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79284 629.79284 Loop time of 108.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.245 hours/ns, 9.184 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.24 | 108.24 | 108.24 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45726 | 0.45726 | 0.45726 | 0.0 | 0.42 Other | | 0.02003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160072 ave 160072 max 160072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320144 ave 320144 max 320144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320144 Ave neighs/atom = 80.036 Neighbor list builds = 0 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79284 629.79284 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78771 -107.78771 Loop time of 108.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.223 hours/ns, 9.191 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.09 | 108.09 | 108.09 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.51737 | 0.51737 | 0.51737 | 0.0 | 0.48 Other | | 0.08004 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160340 ave 160340 max 160340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.17 Neighbor list builds = 0 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78771 -107.78771 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519428 -15.519428 Loop time of 108.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.011 hours/ns, 9.256 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39608 | 0.39608 | 0.39608 | 0.0 | 0.37 Other | | 0.03987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160204 ave 160204 max 160204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320408 ave 320408 max 320408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320408 Ave neighs/atom = 80.102 Neighbor list builds = 0 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519428 -15.519428 5000 -13099.808 -13099.808 -13264.078 -13264.078 317.79041 317.79041 68091.126 68091.126 7.492852 7.492852 Loop time of 107.59 of 107.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.992 hours/ns, 9.262 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.38 | 107.38 | 107.38 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13781 | 0.13781 | 0.13781 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40921 | 0.40921 | 0.40921 | 0.0 | 0.38 Other | | 0.03972 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160334 ave 160334 max 160334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320668 ave 320668 max 320668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320668 Ave neighs/atom = 80.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.391785124451, Press = 73.1555883360241 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13145.038 -13145.038 -13289.318 -13289.318 279.11982 279.11982 67883.584 67883.584 -453.06192 -453.06192 6000 -13149.52 -13149.52 -13289.414 -13289.414 270.63312 270.63312 67746.869 67746.869 816.58354 816.58354 Loop time of 107.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.861 hours/ns, 9.302 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.84 | 106.84 | 106.84 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098216 | 0.098216 | 0.098216 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51763 | 0.51763 | 0.51763 | 0.0 | 0.48 Other | | 0.03997 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160290 ave 160290 max 160290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914064612628, Press = 35.3649245269175 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13149.52 -13149.52 -13289.414 -13289.414 270.63312 270.63312 67746.869 67746.869 816.58354 816.58354 7000 -13146.64 -13146.64 -13288.12 -13288.12 273.70278 273.70278 67702.214 67702.214 1478.0654 1478.0654 Loop time of 115.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.083 hours/ns, 8.658 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.94 | 114.94 | 114.94 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078092 | 0.078092 | 0.078092 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41704 | 0.41704 | 0.41704 | 0.0 | 0.36 Other | | 0.06017 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160479 ave 160479 max 160479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320958 ave 320958 max 320958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320958 Ave neighs/atom = 80.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315965911935, Press = -9.09105862224739 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13146.64 -13146.64 -13288.12 -13288.12 273.70278 273.70278 67702.214 67702.214 1478.0654 1478.0654 8000 -13147.72 -13147.72 -13287.738 -13287.738 270.87306 270.87306 67859.873 67859.873 -125.00493 -125.00493 Loop time of 116.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.359 hours/ns, 8.584 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.85 | 115.85 | 115.85 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38203 | 0.38203 | 0.38203 | 0.0 | 0.33 Other | | 0.1002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160666 ave 160666 max 160666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321332 ave 321332 max 321332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321332 Ave neighs/atom = 80.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.087279635347, Press = -7.05229106725313 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13147.72 -13147.72 -13287.738 -13287.738 270.87306 270.87306 67859.873 67859.873 -125.00493 -125.00493 9000 -13145.11 -13145.11 -13287.972 -13287.972 276.37613 276.37613 67905.323 67905.323 -605.34701 -605.34701 Loop time of 114.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.842 hours/ns, 8.724 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.97 | 113.97 | 113.97 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46448 | 0.46448 | 0.46448 | 0.0 | 0.41 Other | | 0.06001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160405 ave 160405 max 160405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320810 ave 320810 max 320810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320810 Ave neighs/atom = 80.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795994519914, Press = 3.55076061398424 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13145.11 -13145.11 -13287.972 -13287.972 276.37613 276.37613 67905.323 67905.323 -605.34701 -605.34701 10000 -13149.007 -13149.007 -13288.408 -13288.408 269.68041 269.68041 67802.055 67802.055 383.45351 383.45351 Loop time of 113.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.85 | 112.85 | 112.85 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078309 | 0.078309 | 0.078309 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46553 | 0.46553 | 0.46553 | 0.0 | 0.41 Other | | 0.0902 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160270 ave 160270 max 160270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320540 ave 320540 max 320540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320540 Ave neighs/atom = 80.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954537581331, Press = 5.71404925980338 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13149.007 -13149.007 -13288.408 -13288.408 269.68041 269.68041 67802.055 67802.055 383.45351 383.45351 11000 -13146.53 -13146.53 -13289.807 -13289.807 277.17872 277.17872 67777.359 67777.359 563.27438 563.27438 Loop time of 113.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.574 hours/ns, 8.798 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.11 | 113.11 | 113.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078313 | 0.078313 | 0.078313 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4022 | 0.4022 | 0.4022 | 0.0 | 0.35 Other | | 0.08015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160460 ave 160460 max 160460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320920 ave 320920 max 320920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320920 Ave neighs/atom = 80.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91122996611, Press = -0.0375231919357782 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13146.53 -13146.53 -13289.807 -13289.807 277.17872 277.17872 67777.359 67777.359 563.27438 563.27438 12000 -13148.229 -13148.229 -13290.214 -13290.214 274.67974 274.67974 67877.306 67877.306 -487.51855 -487.51855 Loop time of 108.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.013 hours/ns, 9.255 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34424 | 0.34424 | 0.34424 | 0.0 | 0.32 Other | | 0.06014 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160438 ave 160438 max 160438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805074760507, Press = -2.17038946957004 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13148.229 -13148.229 -13290.214 -13290.214 274.67974 274.67974 67877.306 67877.306 -487.51855 -487.51855 13000 -13151.924 -13151.924 -13291.831 -13291.831 270.6589 270.6589 67866.666 67866.666 -572.3023 -572.3023 Loop time of 111.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.896 hours/ns, 8.991 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068064 | 0.068064 | 0.068064 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58983 | 0.58983 | 0.58983 | 0.0 | 0.53 Other | | 0.1099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160338 ave 160338 max 160338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320676 ave 320676 max 320676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320676 Ave neighs/atom = 80.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603237448644, Press = 3.48156348905908 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13151.924 -13151.924 -13291.831 -13291.831 270.6589 270.6589 67866.666 67866.666 -572.3023 -572.3023 14000 -13145.177 -13145.177 -13287.649 -13287.649 275.62167 275.62167 67720.827 67720.827 1281.5186 1281.5186 Loop time of 108.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.203 hours/ns, 9.197 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.21 | 108.21 | 108.21 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098515 | 0.098515 | 0.098515 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37851 | 0.37851 | 0.37851 | 0.0 | 0.35 Other | | 0.03997 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160313 ave 160313 max 160313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320626 ave 320626 max 320626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320626 Ave neighs/atom = 80.1565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.637575157933, Press = 1.96985879229754 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13145.177 -13145.177 -13287.649 -13287.649 275.62167 275.62167 67720.827 67720.827 1281.5186 1281.5186 15000 -13151.663 -13151.663 -13290.483 -13290.483 268.55613 268.55613 67791.458 67791.458 283.63063 283.63063 Loop time of 108.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.009 hours/ns, 9.256 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.49 | 107.49 | 107.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3901 | 0.3901 | 0.3901 | 0.0 | 0.36 Other | | 0.03893 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160651 ave 160651 max 160651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321302 ave 321302 max 321302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321302 Ave neighs/atom = 80.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.617795281531, Press = -2.33009031954402 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13151.663 -13151.663 -13290.483 -13290.483 268.55613 268.55613 67791.458 67791.458 283.63063 283.63063 16000 -13146.405 -13146.405 -13287.17 -13287.17 272.31976 272.31976 67881.512 67881.512 -269.52093 -269.52093 Loop time of 106.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.607 hours/ns, 9.382 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.19 | 106.19 | 106.19 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078321 | 0.078321 | 0.078321 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2614 | 0.2614 | 0.2614 | 0.0 | 0.25 Other | | 0.05995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160440 ave 160440 max 160440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320880 ave 320880 max 320880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320880 Ave neighs/atom = 80.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.576485134244, Press = -0.235729481676247 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13146.405 -13146.405 -13287.17 -13287.17 272.31976 272.31976 67881.512 67881.512 -269.52093 -269.52093 17000 -13151.917 -13151.917 -13291.343 -13291.343 269.72944 269.72944 67823.537 67823.537 -77.376033 -77.376033 Loop time of 109.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.459 hours/ns, 9.120 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.21 | 109.21 | 109.21 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078355 | 0.078355 | 0.078355 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30109 | 0.30109 | 0.30109 | 0.0 | 0.27 Other | | 0.06004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160352 ave 160352 max 160352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.498879482884, Press = 1.59811321131184 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13151.917 -13151.917 -13291.343 -13291.343 269.72944 269.72944 67823.537 67823.537 -77.376033 -77.376033 18000 -13147.278 -13147.278 -13288.306 -13288.306 272.8267 272.8267 67815.754 67815.754 265.54309 265.54309 Loop time of 107.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.748 hours/ns, 9.338 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.51 | 106.51 | 106.51 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48042 | 0.48042 | 0.48042 | 0.0 | 0.45 Other | | 0.0602 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160454 ave 160454 max 160454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320908 ave 320908 max 320908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320908 Ave neighs/atom = 80.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.485381219753, Press = 0.0880661184544568 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13147.278 -13147.278 -13288.306 -13288.306 272.8267 272.8267 67815.754 67815.754 265.54309 265.54309 19000 -13149.303 -13149.303 -13287.995 -13287.995 268.30881 268.30881 67841.634 67841.634 29.640315 29.640315 Loop time of 106.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.495 hours/ns, 9.418 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.72 | 105.72 | 105.72 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32786 | 0.32786 | 0.32786 | 0.0 | 0.31 Other | | 0.02005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160340 ave 160340 max 160340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.485895767231, Press = -0.608426758431256 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.303 -13149.303 -13287.995 -13287.995 268.30881 268.30881 67841.634 67841.634 29.640315 29.640315 20000 -13145.697 -13145.697 -13288.188 -13288.188 275.65885 275.65885 67897.656 67897.656 -519.13311 -519.13311 Loop time of 103.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.755 hours/ns, 9.660 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32049 | 0.32049 | 0.32049 | 0.0 | 0.31 Other | | 0.08192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160391 ave 160391 max 160391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320782 ave 320782 max 320782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320782 Ave neighs/atom = 80.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.501590344378, Press = -0.155460805880461 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13145.697 -13145.697 -13288.188 -13288.188 275.65885 275.65885 67897.656 67897.656 -519.13311 -519.13311 21000 -13146.822 -13146.822 -13289.507 -13289.507 276.03494 276.03494 67855.886 67855.886 -219.43872 -219.43872 Loop time of 101.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.284 hours/ns, 9.821 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.42 | 101.42 | 101.42 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077938 | 0.077938 | 0.077938 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30655 | 0.30655 | 0.30655 | 0.0 | 0.30 Other | | 0.01999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160231 ave 160231 max 160231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320462 ave 320462 max 320462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320462 Ave neighs/atom = 80.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657046319618, Press = 1.8699983294285 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13146.822 -13146.822 -13289.507 -13289.507 276.03494 276.03494 67855.886 67855.886 -219.43872 -219.43872 22000 -13144.8 -13144.8 -13289.566 -13289.566 280.0598 280.0598 67743.376 67743.376 937.75665 937.75665 Loop time of 101.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.122 hours/ns, 9.878 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.85 | 100.85 | 100.85 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057984 | 0.057984 | 0.057984 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 0.29 Other | | 0.04009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160267 ave 160267 max 160267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320534 ave 320534 max 320534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320534 Ave neighs/atom = 80.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.686519934829, Press = 0.891958668503036 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13144.8 -13144.8 -13289.566 -13289.566 280.0598 280.0598 67743.376 67743.376 937.75665 937.75665 23000 -13151.046 -13151.046 -13289.629 -13289.629 268.0975 268.0975 67774.148 67774.148 514.16143 514.16143 Loop time of 99.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.686 hours/ns, 10.033 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 | 99.039 | 99.039 | 99.039 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48156 | 0.48156 | 0.48156 | 0.0 | 0.48 Other | | 0.02011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160584 ave 160584 max 160584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321168 ave 321168 max 321168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321168 Ave neighs/atom = 80.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.74257994366, Press = -1.25358630772668 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13151.046 -13151.046 -13289.629 -13289.629 268.0975 268.0975 67774.148 67774.148 514.16143 514.16143 24000 -13144.27 -13144.27 -13288 -13288 278.05474 278.05474 67903.357 67903.357 -550.00163 -550.00163 Loop time of 98.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.244 hours/ns, 10.196 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.458 | 97.458 | 97.458 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098201 | 0.098201 | 0.098201 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50033 | 0.50033 | 0.50033 | 0.0 | 0.51 Other | | 0.02025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160477 ave 160477 max 160477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320954 ave 320954 max 320954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320954 Ave neighs/atom = 80.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815148522589, Press = -0.466037425205914 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13144.27 -13144.27 -13288 -13288 278.05474 278.05474 67903.357 67903.357 -550.00163 -550.00163 25000 -13148.459 -13148.459 -13288.458 -13288.458 270.83758 270.83758 67836.4 67836.4 14.675715 14.675715 Loop time of 100.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.796 hours/ns, 9.993 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 | 99.547 | 99.547 | 99.547 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34153 | 0.34153 | 0.34153 | 0.0 | 0.34 Other | | 0.1191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160290 ave 160290 max 160290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835489429543, Press = 0.841000064524905 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13148.459 -13148.459 -13288.458 -13288.458 270.83758 270.83758 67836.4 67836.4 14.675715 14.675715 26000 -13146.388 -13146.388 -13288.153 -13288.153 274.25552 274.25552 67773.87 67773.87 701.34361 701.34361 Loop time of 98.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.465 hours/ns, 10.114 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 | 98.275 | 98.275 | 98.275 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098589 | 0.098589 | 0.098589 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48154 | 0.48154 | 0.48154 | 0.0 | 0.49 Other | | 0.02008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160363 ave 160363 max 160363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320726 ave 320726 max 320726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320726 Ave neighs/atom = 80.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931467195635, Press = 0.8445841132018 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13146.388 -13146.388 -13288.153 -13288.153 274.25552 274.25552 67773.87 67773.87 701.34361 701.34361 27000 -13145.151 -13145.151 -13287.501 -13287.501 275.38626 275.38626 67803.341 67803.341 422.24326 422.24326 Loop time of 100.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.884 hours/ns, 9.962 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 | 99.78 | 99.78 | 99.78 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.382 | 0.382 | 0.382 | 0.0 | 0.38 Other | | 0.1037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160492 ave 160492 max 160492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320984 ave 320984 max 320984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320984 Ave neighs/atom = 80.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957941576097, Press = -0.941177339038305 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13145.151 -13145.151 -13287.501 -13287.501 275.38626 275.38626 67803.341 67803.341 422.24326 422.24326 28000 -13154.242 -13154.242 -13290.632 -13290.632 263.85494 263.85494 67925.918 67925.918 -1082.5219 -1082.5219 Loop time of 99.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 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 | 99.153 | 99.153 | 99.153 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35125 | 0.35125 | 0.35125 | 0.0 | 0.35 Other | | 0.1002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160423 ave 160423 max 160423 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320846 ave 320846 max 320846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320846 Ave neighs/atom = 80.2115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924317351072, Press = 0.233564299454214 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13154.242 -13154.242 -13290.632 -13290.632 263.85494 263.85494 67925.918 67925.918 -1082.5219 -1082.5219 29000 -13146.686 -13146.686 -13287.591 -13287.591 272.59019 272.59019 67821.837 67821.837 282.73417 282.73417 Loop time of 98.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.266 hours/ns, 10.188 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.543 | 97.543 | 97.543 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092835 | 0.092835 | 0.092835 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48208 | 0.48208 | 0.48208 | 0.0 | 0.49 Other | | 0.0399 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160247 ave 160247 max 160247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320494 ave 320494 max 320494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320494 Ave neighs/atom = 80.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892556917088, Press = 2.37994413011919 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13146.686 -13146.686 -13287.591 -13287.591 272.59019 272.59019 67821.837 67821.837 282.73417 282.73417 30000 -13155.872 -13155.872 -13292.687 -13292.687 264.67703 264.67703 67684.534 67684.534 1130.0548 1130.0548 Loop time of 91.0578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.294 hours/ns, 10.982 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.7 | 90.7 | 90.7 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.31 Other | | 0.03998 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160424 ave 160424 max 160424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320848 ave 320848 max 320848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320848 Ave neighs/atom = 80.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854628222809, Press = -0.195464241536313 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13155.872 -13155.872 -13292.687 -13292.687 264.67703 264.67703 67684.534 67684.534 1130.0548 1130.0548 31000 -13147.247 -13147.247 -13288.954 -13288.954 274.14286 274.14286 67864.523 67864.523 -304.55947 -304.55947 Loop time of 85.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.675 hours/ns, 11.733 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 | 84.69 | 84.69 | 84.69 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34011 | 0.34011 | 0.34011 | 0.0 | 0.40 Other | | 0.08127 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160566 ave 160566 max 160566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321132 ave 321132 max 321132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321132 Ave neighs/atom = 80.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812963002172, Press = -0.430390824841808 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13147.247 -13147.247 -13288.954 -13288.954 274.14286 274.14286 67864.523 67864.523 -304.55947 -304.55947 32000 -13153.131 -13153.131 -13291.258 -13291.258 267.21608 267.21608 67836.693 67836.693 -241.5435 -241.5435 Loop time of 85.8642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.851 hours/ns, 11.646 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.455 | 85.455 | 85.455 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098083 | 0.098083 | 0.098083 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27129 | 0.27129 | 0.27129 | 0.0 | 0.32 Other | | 0.03995 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160340 ave 160340 max 160340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765223811043, Press = 0.613390533551911 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13153.131 -13153.131 -13291.258 -13291.258 267.21608 267.21608 67836.693 67836.693 -241.5435 -241.5435 33000 -13147.175 -13147.175 -13288.524 -13288.524 273.44974 273.44974 67804.268 67804.268 429.08402 429.08402 Loop time of 87.7937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.387 hours/ns, 11.390 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.292 | 87.292 | 87.292 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32159 | 0.32159 | 0.32159 | 0.0 | 0.37 Other | | 0.0398 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160319 ave 160319 max 160319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.1595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760095676596, Press = 0.850620846964312 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13147.175 -13147.175 -13288.524 -13288.524 273.44974 273.44974 67804.268 67804.268 429.08402 429.08402 34000 -13142.456 -13142.456 -13288.394 -13288.394 282.32617 282.32617 67738.271 67738.271 1130.7952 1130.7952 Loop time of 86.9012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.139 hours/ns, 11.507 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.523 | 86.523 | 86.523 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078427 | 0.078427 | 0.078427 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28029 | 0.28029 | 0.28029 | 0.0 | 0.32 Other | | 0.01989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160446 ave 160446 max 160446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320892 ave 320892 max 320892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320892 Ave neighs/atom = 80.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767211205613, Press = -0.724408210112323 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13142.456 -13142.456 -13288.394 -13288.394 282.32617 282.32617 67738.271 67738.271 1130.7952 1130.7952 35000 -13149.335 -13149.335 -13288.647 -13288.647 269.50768 269.50768 67928.134 67928.134 -950.24607 -950.24607 Loop time of 85.228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.674 hours/ns, 11.733 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 | 84.572 | 84.572 | 84.572 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098057 | 0.098057 | 0.098057 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47755 | 0.47755 | 0.47755 | 0.0 | 0.56 Other | | 0.08026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160588 ave 160588 max 160588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321176 ave 321176 max 321176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321176 Ave neighs/atom = 80.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810511010679, Press = -1.13601426643525 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13149.335 -13149.335 -13288.647 -13288.647 269.50768 269.50768 67928.134 67928.134 -950.24607 -950.24607 36000 -13143.947 -13143.947 -13288.538 -13288.538 279.72156 279.72156 67919.347 67919.347 -749.63277 -749.63277 Loop time of 85.1122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.642 hours/ns, 11.749 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.681 | 84.681 | 84.681 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 0.32 Other | | 0.03982 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160279 ave 160279 max 160279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320558 ave 320558 max 320558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320558 Ave neighs/atom = 80.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876807641529, Press = 0.56880564050293 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13143.947 -13143.947 -13288.538 -13288.538 279.72156 279.72156 67919.347 67919.347 -749.63277 -749.63277 37000 -13147.921 -13147.921 -13289.837 -13289.837 274.54578 274.54578 67769.725 67769.725 619.71679 619.71679 Loop time of 81.9577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.766 hours/ns, 12.201 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.522 | 81.522 | 81.522 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058968 | 0.058968 | 0.058968 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34613 | 0.34613 | 0.34613 | 0.0 | 0.42 Other | | 0.03014 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160237 ave 160237 max 160237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320474 ave 320474 max 320474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320474 Ave neighs/atom = 80.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911208201635, Press = 0.617065808866474 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13147.921 -13147.921 -13289.837 -13289.837 274.54578 274.54578 67769.725 67769.725 619.71679 619.71679 38000 -13146.137 -13146.137 -13289.741 -13289.741 277.81168 277.81168 67816.388 67816.388 139.32102 139.32102 Loop time of 80.4426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.345 hours/ns, 12.431 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.025 | 80.025 | 80.025 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05887 | 0.05887 | 0.05887 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3185 | 0.3185 | 0.3185 | 0.0 | 0.40 Other | | 0.03995 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160475 ave 160475 max 160475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320950 ave 320950 max 320950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320950 Ave neighs/atom = 80.2375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.974837970281, Press = -0.413619287231636 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13146.137 -13146.137 -13289.741 -13289.741 277.81168 277.81168 67816.388 67816.388 139.32102 139.32102 39000 -13145.954 -13145.954 -13286.696 -13286.696 272.2751 272.2751 67937.763 67937.763 -857.91435 -857.91435 Loop time of 80.7143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.421 hours/ns, 12.389 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.304 | 80.304 | 80.304 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069741 | 0.069741 | 0.069741 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30456 | 0.30456 | 0.30456 | 0.0 | 0.38 Other | | 0.03548 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160430 ave 160430 max 160430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320860 ave 320860 max 320860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320860 Ave neighs/atom = 80.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969366501206, Press = -0.28461684337512 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13145.954 -13145.954 -13286.696 -13286.696 272.2751 272.2751 67937.763 67937.763 -857.91435 -857.91435 40000 -13151.039 -13151.039 -13293.039 -13293.039 274.7093 274.7093 67888.03 67888.03 -806.44542 -806.44542 Loop time of 80.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.399 hours/ns, 12.401 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.2 | 80.2 | 80.2 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069419 | 0.069419 | 0.069419 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23197 | 0.23197 | 0.23197 | 0.0 | 0.29 Other | | 0.1359 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160187 ave 160187 max 160187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320374 ave 320374 max 320374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320374 Ave neighs/atom = 80.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961601960387, Press = 1.60207940898752 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13151.039 -13151.039 -13293.039 -13293.039 274.7093 274.7093 67888.03 67888.03 -806.44542 -806.44542 41000 -13145.628 -13145.628 -13289.164 -13289.164 277.67892 277.67892 67752.329 67752.329 854.30599 854.30599 Loop time of 80.675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.410 hours/ns, 12.395 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.23 | 80.23 | 80.23 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068614 | 0.068614 | 0.068614 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35659 | 0.35659 | 0.35659 | 0.0 | 0.44 Other | | 0.01986 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160208 ave 160208 max 160208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320416 ave 320416 max 320416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320416 Ave neighs/atom = 80.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933217286485, Press = 0.861576050683379 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13145.628 -13145.628 -13289.164 -13289.164 277.67892 277.67892 67752.329 67752.329 854.30599 854.30599 42000 -13150.718 -13150.718 -13292.704 -13292.704 274.68149 274.68149 67780.335 67780.335 310.6112 310.6112 Loop time of 81.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.567 hours/ns, 12.309 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.83 | 80.83 | 80.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27171 | 0.27171 | 0.27171 | 0.0 | 0.33 Other | | 0.01991 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160560 ave 160560 max 160560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321120 ave 321120 max 321120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321120 Ave neighs/atom = 80.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917480193145, Press = -0.305708103841161 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13150.718 -13150.718 -13292.704 -13292.704 274.68149 274.68149 67780.335 67780.335 310.6112 310.6112 43000 -13146.634 -13146.634 -13289.686 -13289.686 276.74309 276.74309 67894.398 67894.398 -618.02002 -618.02002 Loop time of 94.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.209 hours/ns, 10.599 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 | 93.936 | 93.936 | 93.936 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077776 | 0.077776 | 0.077776 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30096 | 0.30096 | 0.30096 | 0.0 | 0.32 Other | | 0.03607 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160456 ave 160456 max 160456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320912 ave 320912 max 320912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320912 Ave neighs/atom = 80.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927446902855, Press = -0.176822788193055 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13146.634 -13146.634 -13289.686 -13289.686 276.74309 276.74309 67894.398 67894.398 -618.02002 -618.02002 44000 -13150.481 -13150.481 -13291.55 -13291.55 272.9089 272.9089 67874.294 67874.294 -603.05192 -603.05192 Loop time of 98.5034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.362 hours/ns, 10.152 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.038 | 98.038 | 98.038 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077653 | 0.077653 | 0.077653 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36836 | 0.36836 | 0.36836 | 0.0 | 0.37 Other | | 0.01936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160319 ave 160319 max 160319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.1595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943912382759, Press = 0.70514740344368 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13150.481 -13150.481 -13291.55 -13291.55 272.9089 272.9089 67874.294 67874.294 -603.05192 -603.05192 45000 -13145.52 -13145.52 -13288.681 -13288.681 276.95509 276.95509 67754.312 67754.312 852.66484 852.66484 Loop time of 110.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.716 hours/ns, 9.043 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.94 | 109.94 | 109.94 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078015 | 0.078015 | 0.078015 | 0.0 | 0.07 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.51973 | 0.51973 | 0.51973 | 0.0 | 0.47 Other | | 0.03986 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160388 ave 160388 max 160388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320776 ave 320776 max 320776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320776 Ave neighs/atom = 80.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984417087712, Press = 0.798260443836247 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13145.52 -13145.52 -13288.681 -13288.681 276.95509 276.95509 67754.312 67754.312 852.66484 852.66484 46000 -13149.862 -13149.862 -13289.613 -13289.613 270.35827 270.35827 67723.112 67723.112 1048.8873 1048.8873 Loop time of 110.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.665 hours/ns, 9.058 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.89 | 109.89 | 109.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.32 Other | | 0.03907 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160546 ave 160546 max 160546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321092 ave 321092 max 321092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321092 Ave neighs/atom = 80.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.011298923067, Press = -0.443742834256008 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13149.862 -13149.862 -13289.613 -13289.613 270.35827 270.35827 67723.112 67723.112 1048.8873 1048.8873 47000 -13151.724 -13151.724 -13291.158 -13291.158 269.74427 269.74427 67863.324 67863.324 -484.41333 -484.41333 Loop time of 110.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.639 hours/ns, 9.066 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.66 | 109.66 | 109.66 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46072 | 0.46072 | 0.46072 | 0.0 | 0.42 Other | | 0.01966 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160549 ave 160549 max 160549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321098 ave 321098 max 321098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321098 Ave neighs/atom = 80.2745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021547572172, Press = -0.569668837757296 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13151.724 -13151.724 -13291.158 -13291.158 269.74427 269.74427 67863.324 67863.324 -484.41333 -484.41333 48000 -13149.834 -13149.834 -13289.135 -13289.135 269.48826 269.48826 67853.967 67853.967 -211.98344 -211.98344 Loop time of 100.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.021 hours/ns, 9.913 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 | 100.3 | 100.3 | 100.3 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15761 | 0.15761 | 0.15761 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33482 | 0.33482 | 0.33482 | 0.0 | 0.33 Other | | 0.0796 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160347 ave 160347 max 160347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320694 ave 320694 max 320694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320694 Ave neighs/atom = 80.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976290030283, Press = 0.359820341041658 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13149.834 -13149.834 -13289.135 -13289.135 269.48826 269.48826 67853.967 67853.967 -211.98344 -211.98344 49000 -13147.731 -13147.731 -13290.06 -13290.06 275.34661 275.34661 67831.953 67831.953 -29.301537 -29.301537 Loop time of 99.6068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.669 hours/ns, 10.039 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.178 | 99.178 | 99.178 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33202 | 0.33202 | 0.33202 | 0.0 | 0.33 Other | | 0.03948 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160307 ave 160307 max 160307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320614 ave 320614 max 320614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320614 Ave neighs/atom = 80.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.972795189621, Press = 0.330072060550456 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13147.731 -13147.731 -13290.06 -13290.06 275.34661 275.34661 67831.953 67831.953 -29.301537 -29.301537 50000 -13150.587 -13150.587 -13290.038 -13290.038 269.77762 269.77762 67780.086 67780.086 488.87661 488.87661 Loop time of 95.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.469 hours/ns, 10.495 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.723 | 94.723 | 94.723 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39754 | 0.39754 | 0.39754 | 0.0 | 0.42 Other | | 0.03926 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160340 ave 160340 max 160340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952901970311, Press = 0.320082110776253 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13150.587 -13150.587 -13290.038 -13290.038 269.77762 269.77762 67780.086 67780.086 488.87661 488.87661 51000 -13146.309 -13146.309 -13289.752 -13289.752 277.49976 277.49976 67812.168 67812.168 190.95158 190.95158 Loop time of 86.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.649 | 85.649 | 85.649 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077595 | 0.077595 | 0.077595 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44588 | 0.44588 | 0.44588 | 0.0 | 0.52 Other | | 0.05965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160482 ave 160482 max 160482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320964 ave 320964 max 320964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320964 Ave neighs/atom = 80.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958894510853, Press = -0.441915532248937 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13146.309 -13146.309 -13289.752 -13289.752 277.49976 277.49976 67812.168 67812.168 190.95158 190.95158 52000 -13153.281 -13153.281 -13291.509 -13291.509 267.41001 267.41001 67899.922 67899.922 -872.41859 -872.41859 Loop time of 90.6369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.177 hours/ns, 11.033 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 | 90.262 | 90.262 | 90.262 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29778 | 0.29778 | 0.29778 | 0.0 | 0.33 Other | | 0.03927 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160380 ave 160380 max 160380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320760 ave 320760 max 320760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320760 Ave neighs/atom = 80.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928625810422, Press = 0.00565951453194951 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13153.281 -13153.281 -13291.509 -13291.509 267.41001 267.41001 67899.922 67899.922 -872.41859 -872.41859 53000 -13147.844 -13147.844 -13289.787 -13289.787 274.59827 274.59827 67868.692 67868.692 -385.65623 -385.65623 Loop time of 87.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 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 | 86.687 | 86.687 | 86.687 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078065 | 0.078065 | 0.078065 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32941 | 0.32941 | 0.32941 | 0.0 | 0.38 Other | | 0.06945 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160281 ave 160281 max 160281 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320562 ave 320562 max 320562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320562 Ave neighs/atom = 80.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920613175549, Press = 0.982320470862472 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13147.844 -13147.844 -13289.787 -13289.787 274.59827 274.59827 67868.692 67868.692 -385.65623 -385.65623 54000 -13152.21 -13152.21 -13288.927 -13288.927 264.48807 264.48807 67739.107 67739.107 922.28752 922.28752 Loop time of 91.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.317 hours/ns, 10.972 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.558 | 90.558 | 90.558 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087836 | 0.087836 | 0.087836 | 0.0 | 0.10 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35774 | 0.35774 | 0.35774 | 0.0 | 0.39 Other | | 0.1397 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160316 ave 160316 max 160316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320632 ave 320632 max 320632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320632 Ave neighs/atom = 80.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892221888668, Press = 0.239013436664334 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13152.21 -13152.21 -13288.927 -13288.927 264.48807 264.48807 67739.107 67739.107 922.28752 922.28752 55000 -13146.778 -13146.778 -13287.156 -13287.156 271.57186 271.57186 67831.548 67831.548 193.01217 193.01217 Loop time of 92.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.590 hours/ns, 10.855 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.552 | 91.552 | 91.552 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097885 | 0.097885 | 0.097885 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45368 | 0.45368 | 0.45368 | 0.0 | 0.49 Other | | 0.01939 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160546 ave 160546 max 160546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321092 ave 321092 max 321092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321092 Ave neighs/atom = 80.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889382729081, Press = 0.0781949839564997 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13146.778 -13146.778 -13287.156 -13287.156 271.57186 271.57186 67831.548 67831.548 193.01217 193.01217 56000 -13151.642 -13151.642 -13292.619 -13292.619 272.72868 272.72868 67802.782 67802.782 -58.301674 -58.301674 Loop time of 86.6506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.070 hours/ns, 11.541 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 | 86.131 | 86.131 | 86.131 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37819 | 0.37819 | 0.37819 | 0.0 | 0.44 Other | | 0.01914 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160411 ave 160411 max 160411 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320822 ave 320822 max 320822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320822 Ave neighs/atom = 80.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865308397382, Press = -0.0680804480739962 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13151.642 -13151.642 -13292.619 -13292.619 272.72868 272.72868 67802.782 67802.782 -58.301674 -58.301674 57000 -13148.896 -13148.896 -13289.278 -13289.278 271.57865 271.57865 67866.255 67866.255 -383.33479 -383.33479 Loop time of 76.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.335 hours/ns, 13.020 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.358 | 76.358 | 76.358 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098969 | 0.098969 | 0.098969 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32875 | 0.32875 | 0.32875 | 0.0 | 0.43 Other | | 0.01922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160376 ave 160376 max 160376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835158999412, Press = 0.0122253802271398 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13148.896 -13148.896 -13289.278 -13289.278 271.57865 271.57865 67866.255 67866.255 -383.33479 -383.33479 58000 -13150.435 -13150.435 -13290.752 -13290.752 271.45207 271.45207 67833.338 67833.338 -211.33875 -211.33875 Loop time of 76.7632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.323 hours/ns, 13.027 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.429 | 76.429 | 76.429 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076108 | 0.076108 | 0.076108 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.28 Other | | 0.03922 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160332 ave 160332 max 160332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320664 ave 320664 max 320664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320664 Ave neighs/atom = 80.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843548214841, Press = 0.222092655319451 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13150.435 -13150.435 -13290.752 -13290.752 271.45207 271.45207 67833.338 67833.338 -211.33875 -211.33875 59000 -13145.224 -13145.224 -13288.898 -13288.898 277.94826 277.94826 67780.242 67780.242 542.395 542.395 Loop time of 83.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.184 hours/ns, 11.982 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.926 | 82.926 | 82.926 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077742 | 0.077742 | 0.077742 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41792 | 0.41792 | 0.41792 | 0.0 | 0.50 Other | | 0.03941 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160328 ave 160328 max 160328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320656 ave 320656 max 320656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320656 Ave neighs/atom = 80.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860555289191, Press = 0.167394598920853 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13145.224 -13145.224 -13288.898 -13288.898 277.94826 277.94826 67780.242 67780.242 542.395 542.395 60000 -13150.623 -13150.623 -13291.233 -13291.233 272.01906 272.01906 67802.636 67802.636 151.17736 151.17736 Loop time of 73.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.408 hours/ns, 13.612 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.083 | 73.083 | 73.083 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25062 | 0.25062 | 0.25062 | 0.0 | 0.34 Other | | 0.01923 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160492 ave 160492 max 160492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320984 ave 320984 max 320984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320984 Ave neighs/atom = 80.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874648044397, Press = -0.200932865093334 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13150.623 -13150.623 -13291.233 -13291.233 272.01906 272.01906 67802.636 67802.636 151.17736 151.17736 61000 -13144.165 -13144.165 -13285.387 -13285.387 273.20412 273.20412 67932.823 67932.823 -658.03135 -658.03135 Loop time of 77.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.337 | 77.337 | 77.337 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0579 | 0.0579 | 0.0579 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.288 | 0.288 | 0.288 | 0.0 | 0.37 Other | | 0.01946 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160489 ave 160489 max 160489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320978 ave 320978 max 320978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320978 Ave neighs/atom = 80.2445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913554465873, Press = 0.0963064606588349 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13144.165 -13144.165 -13285.387 -13285.387 273.20412 273.20412 67932.823 67932.823 -658.03135 -658.03135 62000 -13148.64 -13148.64 -13291.35 -13291.35 276.0825 276.0825 67792.645 67792.645 278.50058 278.50058 Loop time of 81.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.760 hours/ns, 12.205 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.562 | 81.562 | 81.562 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26559 | 0.26559 | 0.26559 | 0.0 | 0.32 Other | | 0.04998 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160186 ave 160186 max 160186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320372 ave 320372 max 320372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320372 Ave neighs/atom = 80.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930768858042, Press = 0.497196048593497 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13148.64 -13148.64 -13291.35 -13291.35 276.0825 276.0825 67792.645 67792.645 278.50058 278.50058 63000 -13151.916 -13151.916 -13291.351 -13291.351 269.74641 269.74641 67726.923 67726.923 842.77273 842.77273 Loop time of 80.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.415 hours/ns, 12.393 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.221 | 80.221 | 80.221 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099669 | 0.099669 | 0.099669 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33267 | 0.33267 | 0.33267 | 0.0 | 0.41 Other | | 0.04026 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160438 ave 160438 max 160438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943734653528, Press = -0.457713281903811 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13151.916 -13151.916 -13291.351 -13291.351 269.74641 269.74641 67726.923 67726.923 842.77273 842.77273 64000 -13147.622 -13147.622 -13289.884 -13289.884 275.21464 275.21464 67913.785 67913.785 -849.04338 -849.04338 Loop time of 73.537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.427 hours/ns, 13.599 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.176 | 73.176 | 73.176 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28217 | 0.28217 | 0.28217 | 0.0 | 0.38 Other | | 0.04009 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160579 ave 160579 max 160579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321158 ave 321158 max 321158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321158 Ave neighs/atom = 80.2895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917273064131, Press = -0.223400737405309 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13147.622 -13147.622 -13289.884 -13289.884 275.21464 275.21464 67913.785 67913.785 -849.04338 -849.04338 65000 -13149.455 -13149.455 -13289.675 -13289.675 271.26541 271.26541 67872.451 67872.451 -434.06095 -434.06095 Loop time of 69.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.256 | 69.256 | 69.256 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03923 | 0.03923 | 0.03923 | 0.0 | 0.06 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.24209 | 0.24209 | 0.24209 | 0.0 | 0.35 Other | | 0.01986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160235 ave 160235 max 160235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320470 ave 320470 max 320470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320470 Ave neighs/atom = 80.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930358092877, Press = 0.397966493505671 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13149.455 -13149.455 -13289.675 -13289.675 271.26541 271.26541 67872.451 67872.451 -434.06095 -434.06095 66000 -13146.621 -13146.621 -13288.66 -13288.66 274.78335 274.78335 67796.472 67796.472 441.02789 441.02789 Loop time of 66.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.337 hours/ns, 15.148 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.683 | 65.683 | 65.683 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069113 | 0.069113 | 0.069113 | 0.0 | 0.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24131 | 0.24131 | 0.24131 | 0.0 | 0.37 Other | | 0.0198 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160286 ave 160286 max 160286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320572 ave 320572 max 320572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320572 Ave neighs/atom = 80.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902366840835, Press = 0.501165290595431 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13146.621 -13146.621 -13288.66 -13288.66 274.78335 274.78335 67796.472 67796.472 441.02789 441.02789 67000 -13151.876 -13151.876 -13291.819 -13291.819 270.72921 270.72921 67732.436 67732.436 761.41968 761.41968 Loop time of 55.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.395 hours/ns, 18.043 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.983 | 54.983 | 54.983 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28091 | 0.28091 | 0.28091 | 0.0 | 0.51 Other | | 0.0398 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160435 ave 160435 max 160435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320870 ave 320870 max 320870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320870 Ave neighs/atom = 80.2175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907368927121, Press = -0.155372434716436 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13151.876 -13151.876 -13291.819 -13291.819 270.72921 270.72921 67732.436 67732.436 761.41968 761.41968 68000 -13147.223 -13147.223 -13288.613 -13288.613 273.52752 273.52752 67876.079 67876.079 -403.99865 -403.99865 Loop time of 63.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.742 hours/ns, 15.657 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.461 | 63.461 | 63.461 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078175 | 0.078175 | 0.078175 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29083 | 0.29083 | 0.29083 | 0.0 | 0.46 Other | | 0.03984 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160499 ave 160499 max 160499 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320998 ave 320998 max 320998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320998 Ave neighs/atom = 80.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889206902339, Press = -0.368625409267655 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13147.223 -13147.223 -13288.613 -13288.613 273.52752 273.52752 67876.079 67876.079 -403.99865 -403.99865 69000 -13152.982 -13152.982 -13292.306 -13292.306 269.53137 269.53137 67852.162 67852.162 -452.23745 -452.23745 Loop time of 71.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.791 hours/ns, 14.035 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.87 | 70.87 | 70.87 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098343 | 0.098343 | 0.098343 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26051 | 0.26051 | 0.26051 | 0.0 | 0.37 Other | | 0.01956 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160262 ave 160262 max 160262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320524 ave 320524 max 320524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320524 Ave neighs/atom = 80.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873699562654, Press = 0.156852821585806 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13152.982 -13152.982 -13292.306 -13292.306 269.53137 269.53137 67852.162 67852.162 -452.23745 -452.23745 70000 -13145.353 -13145.353 -13285.596 -13285.596 271.30836 271.30836 67831.029 67831.029 300.65091 300.65091 Loop time of 66.6214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.506 hours/ns, 15.010 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.223 | 66.223 | 66.223 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20036 | 0.20036 | 0.20036 | 0.0 | 0.30 Other | | 0.03961 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160353 ave 160353 max 160353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867630336373, Press = 0.270070376432145 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13145.353 -13145.353 -13285.596 -13285.596 271.30836 271.30836 67831.029 67831.029 300.65091 300.65091 71000 -13149.036 -13149.036 -13290.499 -13290.499 273.66896 273.66896 67781.021 67781.021 414.68344 414.68344 Loop time of 65.8788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.529 | 65.529 | 65.529 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089179 | 0.089179 | 0.089179 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23987 | 0.23987 | 0.23987 | 0.0 | 0.36 Other | | 0.02026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160438 ave 160438 max 160438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886976686229, Press = 0.145978310702005 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13149.036 -13149.036 -13290.499 -13290.499 273.66896 273.66896 67781.021 67781.021 414.68344 414.68344 72000 -13143.201 -13143.201 -13286.04 -13286.04 276.33227 276.33227 67850.533 67850.533 121.7152 121.7152 Loop time of 63.7537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.685 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.495 | 63.495 | 63.495 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057212 | 0.057212 | 0.057212 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18172 | 0.18172 | 0.18172 | 0.0 | 0.29 Other | | 0.01967 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160485 ave 160485 max 160485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320970 ave 320970 max 320970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320970 Ave neighs/atom = 80.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906349044734, Press = -0.331628916827613 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13143.201 -13143.201 -13286.04 -13286.04 276.33227 276.33227 67850.533 67850.533 121.7152 121.7152 73000 -13150.269 -13150.269 -13290.779 -13290.779 271.82665 271.82665 67995.562 67995.562 -1744.9728 -1744.9728 Loop time of 63.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.564 hours/ns, 15.815 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.93 | 62.93 | 62.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24112 | 0.24112 | 0.24112 | 0.0 | 0.38 Other | | 0.01981 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160446 ave 160446 max 160446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320892 ave 320892 max 320892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320892 Ave neighs/atom = 80.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917158366316, Press = -0.289376229594882 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13150.269 -13150.269 -13290.779 -13290.779 271.82665 271.82665 67995.562 67995.562 -1744.9728 -1744.9728 74000 -13145.224 -13145.224 -13286.339 -13286.339 272.99652 272.99652 67888.246 67888.246 -280.22382 -280.22382 Loop time of 62.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.223 hours/ns, 16.128 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.706 | 61.706 | 61.706 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058389 | 0.058389 | 0.058389 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.29 Other | | 0.05994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160129 ave 160129 max 160129 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320258 ave 320258 max 320258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320258 Ave neighs/atom = 80.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94206976836, Press = 0.562775651005414 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13145.224 -13145.224 -13286.339 -13286.339 272.99652 272.99652 67888.246 67888.246 -280.22382 -280.22382 75000 -13149.786 -13149.786 -13290.368 -13290.368 271.96518 271.96518 67756.836 67756.836 664.63748 664.63748 Loop time of 50.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.186 | 50.186 | 50.186 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038237 | 0.038237 | 0.038237 | 0.0 | 0.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.40 Other | | 0.01964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160359 ave 160359 max 160359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320718 ave 320718 max 320718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320718 Ave neighs/atom = 80.1795 Neighbor list builds = 0 Dangerous builds = 0 67833.5486540357 LAMMPS calculation completed