LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 45032.6330876461 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58261.946 -58261.946 -58585.729 -58585.729 313.15 313.15 45032.633 45032.633 7679.6348 7679.6348 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 Loop time of 65.1444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.096 hours/ns, 15.351 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.71 | 64.71 | 64.71 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 0.08 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.34467 | 0.34467 | 0.34467 | 0.0 | 0.53 Other | | 0.03486 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 2000 -57942.474 -57942.474 -58249.732 -58249.732 297.16792 297.16792 45206.607 45206.607 769.82796 769.82796 Loop time of 67.5756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.798 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.154 | 67.154 | 67.154 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059202 | 0.059202 | 0.059202 | 0.0 | 0.09 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.32954 | 0.32954 | 0.32954 | 0.0 | 0.49 Other | | 0.03239 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8929.00 ave 8929 max 8929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922806.0 ave 922806 max 922806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922806 Ave neighs/atom = 115.35075 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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57983.689 -57983.689 -58272.163 -58272.163 279.00092 279.00092 45202.915 45202.915 -186.56238 -186.56238 3000 -57970.94 -57970.94 -58276.152 -58276.152 295.19025 295.19025 45221.427 45221.427 -3157.4458 -3157.4458 Loop time of 66.4229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.301 ns/day, 18.451 hours/ns, 15.055 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.938 | 65.938 | 65.938 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079248 | 0.079248 | 0.079248 | 0.0 | 0.12 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.36299 | 0.36299 | 0.36299 | 0.0 | 0.55 Other | | 0.04241 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923022.0 ave 923022 max 923022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923022 Ave neighs/atom = 115.37775 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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -57970.94 -57970.94 -58276.152 -58276.152 295.19025 295.19025 45221.427 45221.427 -3157.4458 -3157.4458 4000 -57973.512 -57973.512 -58285.164 -58285.164 301.41741 301.41741 45217.675 45217.675 -1937.083 -1937.083 Loop time of 71.1911 on 1 procs for 1000 steps with 8000 atoms Performance: 1.214 ns/day, 19.775 hours/ns, 14.047 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.776 | 70.776 | 70.776 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059471 | 0.059471 | 0.059471 | 0.0 | 0.08 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.32333 | 0.32333 | 0.32333 | 0.0 | 0.45 Other | | 0.03259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8863.00 ave 8863 max 8863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921456.0 ave 921456 max 921456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921456 Ave neighs/atom = 115.18200 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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -57973.512 -57973.512 -58285.164 -58285.164 301.41741 301.41741 45217.675 45217.675 -1937.083 -1937.083 5000 -57978.225 -57978.225 -58277.935 -58277.935 289.86894 289.86894 45207.26 45207.26 -1112.9765 -1112.9765 Loop time of 68.3751 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.911 | 67.911 | 67.911 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098765 | 0.098765 | 0.098765 | 0.0 | 0.14 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 0.49 Other | | 0.03251 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923590.0 ave 923590 max 923590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923590 Ave neighs/atom = 115.44875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708205272577, Press = -671.585516163146 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -57978.225 -57978.225 -58277.935 -58277.935 289.86894 289.86894 45207.26 45207.26 -1112.9765 -1112.9765 6000 -57968.745 -57968.745 -58281.082 -58281.082 302.08067 302.08067 45176.076 45176.076 3077.1773 3077.1773 Loop time of 65.0043 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.553 | 64.553 | 64.553 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057831 | 0.057831 | 0.057831 | 0.0 | 0.09 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.3614 | 0.3614 | 0.3614 | 0.0 | 0.56 Other | | 0.03214 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811.00 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922790.0 ave 922790 max 922790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922790 Ave neighs/atom = 115.34875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764684119551, Press = -92.5462840303547 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -57968.745 -57968.745 -58281.082 -58281.082 302.08067 302.08067 45176.076 45176.076 3077.1773 3077.1773 7000 -57979.703 -57979.703 -58277.555 -58277.555 288.07144 288.07144 45166.737 45166.737 3136.702 3136.702 Loop time of 71.8299 on 1 procs for 1000 steps with 8000 atoms Performance: 1.203 ns/day, 19.953 hours/ns, 13.922 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------ Pair | 70.903 | 70.903 | 70.903 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077839 | 0.077839 | 0.077839 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.35389 | 0.35389 | 0.35389 | 0.0 | 0.50 Other | | 0.03257 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827.00 ave 8827 max 8827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930832.0 ave 930832 max 930832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930832 Ave neighs/atom = 116.35400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986755780046, Press = -5.37134163540093 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58062.709 -58062.709 -58318.23 -58318.23 247.13045 247.13045 45184.986 45184.986 -1299.7942 -1299.7942 8000 -58054.768 -58054.768 -58323.146 -58323.146 259.56568 259.56568 45186.907 45186.907 -803.14003 -803.14003 Loop time of 129.307 on 1 procs for 1000 steps with 8000 atoms Performance: 0.668 ns/day, 35.919 hours/ns, 7.734 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.38 | 128.38 | 128.38 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.74923 | 0.74923 | 0.74923 | 0.0 | 0.58 Other | | 0.06334 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925964.0 ave 925964 max 925964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925964 Ave neighs/atom = 115.74550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129951102196, Press = 21.8857371542346 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58054.768 -58054.768 -58323.146 -58323.146 259.56568 259.56568 45186.907 45186.907 -803.14003 -803.14003 9000 -58059.257 -58059.257 -58313.026 -58313.026 245.43535 245.43535 45161.995 45161.995 1343.5859 1343.5859 Loop time of 128.111 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.586 hours/ns, 7.806 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.08 Output | 7.04e-05 | 7.04e-05 | 7.04e-05 | 0.0 | 0.00 Modify | 0.70795 | 0.70795 | 0.70795 | 0.0 | 0.55 Other | | 0.08299 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8775.00 ave 8775 max 8775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928024.0 ave 928024 max 928024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928024 Ave neighs/atom = 116.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028306976482, Press = 12.1685881449178 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58059.257 -58059.257 -58313.026 -58313.026 245.43535 245.43535 45161.995 45161.995 1343.5859 1343.5859 10000 -58060.604 -58060.604 -58325.384 -58325.384 256.08574 256.08574 45179.623 45179.623 -373.94278 -373.94278 Loop time of 125.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.688 ns/day, 34.884 hours/ns, 7.963 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.69 | 124.69 | 124.69 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.11 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.72008 | 0.72008 | 0.72008 | 0.0 | 0.57 Other | | 0.03561 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8817.00 ave 8817 max 8817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926968.0 ave 926968 max 926968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926968 Ave neighs/atom = 115.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12762744812, Press = -1.54910163129196 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58060.604 -58060.604 -58325.384 -58325.384 256.08574 256.08574 45179.623 45179.623 -373.94278 -373.94278 11000 -58054.561 -58054.561 -58315.697 -58315.697 252.56074 252.56074 45211.213 45211.213 -3805.8011 -3805.8011 Loop time of 124.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.499 hours/ns, 8.052 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.42 | 123.42 | 123.42 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.5479 | 0.5479 | 0.5479 | 0.0 | 0.44 Other | | 0.09056 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812.00 ave 8812 max 8812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928752.0 ave 928752 max 928752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928752 Ave neighs/atom = 116.09400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02041883577, Press = 15.1686028928082 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58054.561 -58054.561 -58315.697 -58315.697 252.56074 252.56074 45211.213 45211.213 -3805.8011 -3805.8011 12000 -58061.55 -58061.55 -58325.76 -58325.76 255.53467 255.53467 45133.528 45133.528 4580.0361 4580.0361 Loop time of 123.784 on 1 procs for 1000 steps with 8000 atoms Performance: 0.698 ns/day, 34.384 hours/ns, 8.079 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.97 | 122.97 | 122.97 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.66663 | 0.66663 | 0.66663 | 0.0 | 0.54 Other | | 0.03305 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8825.00 ave 8825 max 8825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924810.0 ave 924810 max 924810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924810 Ave neighs/atom = 115.60125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989573998931, Press = 11.7062128734086 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58061.55 -58061.55 -58325.76 -58325.76 255.53467 255.53467 45133.528 45133.528 4580.0361 4580.0361 13000 -58055.677 -58055.677 -58319.775 -58319.775 255.4255 255.4255 45179.766 45179.766 -206.66476 -206.66476 Loop time of 116.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.740 ns/day, 32.442 hours/ns, 8.562 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.03 | 116.03 | 116.03 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099927 | 0.099927 | 0.099927 | 0.0 | 0.09 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.60401 | 0.60401 | 0.60401 | 0.0 | 0.52 Other | | 0.05273 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930152.0 ave 930152 max 930152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930152 Ave neighs/atom = 116.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90761628012, Press = 1.59489727847639 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58055.677 -58055.677 -58319.775 -58319.775 255.4255 255.4255 45179.766 45179.766 -206.66476 -206.66476 14000 -58064.472 -58064.472 -58324.819 -58324.819 251.7983 251.7983 45180.654 45180.654 -267.96212 -267.96212 Loop time of 111.259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.905 hours/ns, 8.9889.008 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.3 | 110.3 | 110.3 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090966 | 0.090966 | 0.090966 | 0.0 | 0.08 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.5721 | 0.5721 | 0.5721 | 0.0 | 0.52 Other | | 0.05722 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923750.0 ave 923750 max 923750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923750 Ave neighs/atom = 115.46875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803143057253, Press = -3.83701388018224 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -57984.258 -57984.258 -58280.111 -58280.111 286.1384 286.1384 45189.414 45189.414 753.38444 753.38444 15000 -57973.816 -57973.816 -58277.108 -58277.108 293.33332 293.33332 45182.088 45182.088 1792.0369 1792.0369 Loop time of 119.392 on 1 procs for 1000 steps with 8000 atoms Performance: 0.724 ns/day, 33.164 hours/ns, 8.376 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.53 | 118.53 | 118.53 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.09 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.71722 | 0.71722 | 0.71722 | 0.0 | 0.60 Other | | 0.03273 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840.00 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923882.0 ave 923882 max 923882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923882 Ave neighs/atom = 115.48525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796347917977, Press = -1.3304180127229 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -57973.816 -57973.816 -58277.108 -58277.108 293.33332 293.33332 45182.088 45182.088 1792.0369 1792.0369 16000 -57974.887 -57974.887 -58276.914 -58276.914 292.10959 292.10959 45170.857 45170.857 3152.2588 3152.2588 Loop time of 120.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.719 ns/day, 33.398 hours/ns, 8.317 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.54 | 119.54 | 119.54 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081696 | 0.081696 | 0.081696 | 0.0 | 0.07 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.56269 | 0.56269 | 0.56269 | 0.0 | 0.47 Other | | 0.05357 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924158.0 ave 924158 max 924158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924158 Ave neighs/atom = 115.51975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757595902255, Press = 4.15466219026851 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -57974.887 -57974.887 -58276.914 -58276.914 292.10959 292.10959 45170.857 45170.857 3152.2588 3152.2588 17000 -57972.669 -57972.669 -58277.274 -58277.274 294.60265 294.60265 45187.398 45187.398 1074.7012 1074.7012 Loop time of 108.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.796 ns/day, 30.155 hours/ns, 9.212 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.79 | 107.79 | 107.79 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 0.09 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.61795 | 0.61795 | 0.61795 | 0.0 | 0.57 Other | | 0.05263 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924500.0 ave 924500 max 924500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924500 Ave neighs/atom = 115.56250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823394183337, Press = 10.1959657692306 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -57972.669 -57972.669 -58277.274 -58277.274 294.60265 294.60265 45187.398 45187.398 1074.7012 1074.7012 18000 -57974.338 -57974.338 -58278.525 -58278.525 294.19793 294.19793 45214.488 45214.488 -1373.0628 -1373.0628 Loop time of 107.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.801 ns/day, 29.958 hours/ns, 9.272 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.11 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.46683 | 0.46683 | 0.46683 | 0.0 | 0.43 Other | | 0.0522 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855.00 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924006.0 ave 924006 max 924006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924006 Ave neighs/atom = 115.50075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891320993465, Press = 4.95082511133515 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -57974.338 -57974.338 -58278.525 -58278.525 294.19793 294.19793 45214.488 45214.488 -1373.0628 -1373.0628 19000 -57979.453 -57979.453 -58281.16 -58281.16 291.79982 291.79982 45226.393 45226.393 -3059.9838 -3059.9838 Loop time of 100.272 on 1 procs for 1000 steps with 8000 atoms Performance: 0.862 ns/day, 27.853 hours/ns, 9.973 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.63 | 99.63 | 99.63 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080055 | 0.080055 | 0.080055 | 0.0 | 0.08 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.50897 | 0.50897 | 0.50897 | 0.0 | 0.51 Other | | 0.05275 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8833.00 ave 8833 max 8833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923534.0 ave 923534 max 923534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923534 Ave neighs/atom = 115.44175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958882570991, Press = 1.36128999142361 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -57979.453 -57979.453 -58281.16 -58281.16 291.79982 291.79982 45226.393 45226.393 -3059.9838 -3059.9838 20000 -57972.029 -57972.029 -58280.297 -58280.297 298.14551 298.14551 45224.508 45224.508 -2763.2773 -2763.2773 Loop time of 105.679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.818 ns/day, 29.355 hours/ns, 9.463 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.84 | 104.84 | 104.84 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.70371 | 0.70371 | 0.70371 | 0.0 | 0.67 Other | | 0.07546 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8786.00 ave 8786 max 8786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923064.0 ave 923064 max 923064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923064 Ave neighs/atom = 115.38300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984660393324, Press = -1.82542429084119 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -57972.029 -57972.029 -58280.297 -58280.297 298.14551 298.14551 45224.508 45224.508 -2763.2773 -2763.2773 21000 -57971.963 -57971.963 -58274.663 -58274.663 292.76031 292.76031 45208.498 45208.498 -845.3124 -845.3124 Loop time of 101.163 on 1 procs for 1000 steps with 8000 atoms Performance: 0.854 ns/day, 28.101 hours/ns, 9.885 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.46 | 100.46 | 100.46 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.13 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.5122 | 0.5122 | 0.5122 | 0.0 | 0.51 Other | | 0.05612 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822.00 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922790.0 ave 922790 max 922790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922790 Ave neighs/atom = 115.34875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97339582694, Press = -2.86075651175121 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -57971.963 -57971.963 -58274.663 -58274.663 292.76031 292.76031 45208.498 45208.498 -845.3124 -845.3124 22000 -57975.613 -57975.613 -58279.83 -58279.83 294.22812 294.22812 45190.414 45190.414 923.51662 923.51662 Loop time of 103.003 on 1 procs for 1000 steps with 8000 atoms Performance: 0.839 ns/day, 28.612 hours/ns, 9.708 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.3 | 102.3 | 102.3 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.12 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.46287 | 0.46287 | 0.46287 | 0.0 | 0.45 Other | | 0.1127 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922976.0 ave 922976 max 922976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922976 Ave neighs/atom = 115.37200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056016154375, Press = -1.74952068031678 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -57975.613 -57975.613 -58279.83 -58279.83 294.22812 294.22812 45190.414 45190.414 923.51662 923.51662 23000 -57962.143 -57962.143 -58272.458 -58272.458 300.12545 300.12545 45186.048 45186.048 2169.5707 2169.5707 Loop time of 102.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.842 ns/day, 28.496 hours/ns, 9.748 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.98 | 101.98 | 101.98 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 |.00 Comm | 0.099536 | 0.099536 | 0.099536 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.45989 | 0.45989 | 0.45989 | 0.0 | 0.46 Other | | 0.09257 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926704.0 ave 926704 max 926704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926704 Ave neighs/atom = 115.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.130019938371, Press = 4.83927753328325 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58066.134 -58066.134 -58322.29 -58322.29 247.74496 247.74496 45205.608 45205.608 -3291.5811 -3291.5811 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97644 885.97644 Loop time of 93.6131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.923 ns/day, 26.004 hours/ns, 10.682 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.985 | 92.985 | 92.985 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059505 | 0.059505 | 0.059505 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.53562 | 0.53562 | 0.53562 | 0.0 | 0.57 Other | | 0.03279 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925708.0 ave 925708 max 925708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925708 Ave neighs/atom = 115.71350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08777324005, Press = 3.19503928047874 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97644 885.97644 25000 -58059.5 -58059.5 -58320.23 -58320.23 252.16855 252.16855 45178.466 45178.466 -183.32081 -183.32081 Loop time of 84.6667 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.519 hours/ns, 11.811 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.067 | 84.067 | 84.067 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099366 | 0.099366 | 0.099366 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.44652 | 0.44652 | 0.44652 | 0.0 | 0.53 Other | | 0.05337 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927768.0 ave 927768 max 927768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927768 Ave neighs/atom = 115.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034498246464, Press = 1.16656088923313 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58059.5 -58059.5 -58320.23 -58320.23 252.16855 252.16855 45178.466 45178.466 -183.32081 -183.32081 26000 -58060.898 -58060.898 -58322.302 -58322.302 252.82012 252.82012 45185.542 45185.542 -1001.8563 -1001.8563 Loop time of 82.8858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.042 ns/day, 23.024 hours/ns, 12.065 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 | 82.252 | 82.252 | 82.252 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.14 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.48102 | 0.48102 | 0.48102 | 0.0 | 0.58 Other | | 0.03328 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927678.0 ave 927678 max 927678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927678 Ave neighs/atom = 115.95975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048189965864, Press = 3.05151187059567 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58060.898 -58060.898 -58322.302 -58322.302 252.82012 252.82012 45185.542 45185.542 -1001.8563 -1001.8563 27000 -58055.776 -58055.776 -58319.615 -58319.615 255.17533 255.17533 45150.285 45150.285 2864.2288 2864.2288 Loop time of 82.4779 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.911 hours/ns, 12.124 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.883 | 81.883 | 81.883 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078724 | 0.078724 | 0.078724 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.46413 | 0.46413 | 0.46413 | 0.0 | 0.56 Other | | 0.05234 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801.00 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927860.0 ave 927860 max 927860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927860 Ave neighs/atom = 115.98250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106122413588, Press = 2.82272331483711 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58055.776 -58055.776 -58319.615 -58319.615 255.17533 255.17533 45150.285 45150.285 2864.2288 2864.2288 28000 -58055.459 -58055.459 -58317.44 -58317.44 253.37884 253.37884 45189.067 45189.067 -1185.1152 -1185.1152 Loop time of 74.4207 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.672 hours/ns, 13.437 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.963 | 73.963 | 73.963 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3662 | 0.3662 | 0.3662 | 0.0 | 0.49 Other | | 0.03279 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928310.0 ave 928310 max 928310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928310 Ave neighs/atom = 116.03875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121359978864, Press = -1.65255583301072 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58055.459 -58055.459 -58317.44 -58317.44 253.37884 253.37884 45189.067 45189.067 -1185.1152 -1185.1152 29000 -58061.832 -58061.832 -58321.774 -58321.774 251.40587 251.40587 45194.902 45194.902 -1741.0944 -1741.0944 Loop time of 68.5541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.043 hours/ns, 14.587 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.963 | 67.963 | 67.963 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089167 | 0.089167 | 0.089167 | 0.0 | 0.13 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.44948 | 0.44948 | 0.44948 | 0.0 | 0.66 Other | | 0.05251 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926484.0 ave 926484 max 926484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926484 Ave neighs/atom = 115.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1700331478, Press = 3.36069089866727 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58061.832 -58061.832 -58321.774 -58321.774 251.40587 251.40587 45194.902 45194.902 -1741.0944 -1741.0944 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.8216 251.8216 45160.161 45160.161 1600.3117 1600.3117 Loop time of 66.2473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.402 hours/ns, 15.095 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.808 | 65.808 | 65.808 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080986 | 0.080986 | 0.080986 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.32568 | 0.32568 | 0.32568 | 0.0 | 0.49 Other | | 0.03218 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801.00 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927512.0 ave 927512 max 927512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927512 Ave neighs/atom = 115.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160005202581, Press = 2.10899955882355 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.8216 251.8216 45160.161 45160.161 1600.3117 1600.3117 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49999 250.49999 45177.971 45177.971 -224.46879 -224.46879 Loop time of 64.4858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.913 hours/ns, 15.507 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.089 | 64.089 | 64.089 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058647 | 0.058647 | 0.058647 | 0.0 | 0.09 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30522 | 0.30522 | 0.30522 | 0.0 | 0.47 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8799.00 ave 8799 max 8799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927770.0 ave 927770 max 927770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927770 Ave neighs/atom = 115.97125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108298000507, Press = 1.24018357613591 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49999 250.49999 45177.971 45177.971 -224.46879 -224.46879 32000 -58057.263 -58057.263 -58319.194 -58319.194 253.33063 253.33063 45181.664 45181.664 -487.32414 -487.32414 Loop time of 66.6882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.524 hours/ns, 14.995 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.272 | 66.272 | 66.272 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058578 | 0.058578 | 0.058578 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.32524 | 0.32524 | 0.32524 | 0.0 | 0.49 Other | | 0.03239 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927140.0 ave 927140 max 927140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927140 Ave neighs/atom = 115.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087300453217, Press = 1.66294013882119 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58057.263 -58057.263 -58319.194 -58319.194 253.33063 253.33063 45181.664 45181.664 -487.32414 -487.32414 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95091 252.95091 45172.813 45172.813 714.08477 714.08477 Loop time of 65.4892 on 1 procs for 1000 steps with 8000 atoms Performance: 1.319 ns/day, 18.191 hours/ns, 15.270 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.095 | 65.095 | 65.095 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30289 | 0.30289 | 0.30289 | 0.0 | 0.46 Other | | 0.03241 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8817.00 ave 8817 max 8817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927462.0 ave 927462 max 927462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927462 Ave neighs/atom = 115.93275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.081642853917, Press = 1.91087368828507 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95091 252.95091 45172.813 45172.813 714.08477 714.08477 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.64545 250.64545 45172.161 45172.161 500.3976 500.3976 Loop time of 65.251 on 1 procs for 1000 steps with 8000 atoms Performance: 1.324 ns/day, 18.125 hours/ns, 15.325 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.777 | 64.777 | 64.777 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05808 | 0.05808 | 0.05808 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.38386 | 0.38386 | 0.38386 | 0.0 | 0.59 Other | | 0.0324 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927406.0 ave 927406 max 927406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927406 Ave neighs/atom = 115.92575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.10985832799, Press = 0.580339940837608 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.64545 250.64545 45172.161 45172.161 500.3976 500.3976 35000 -58056.273 -58056.273 -58320.641 -58320.641 255.68686 255.68686 45198.723 45198.723 -2248.5546 -2248.5546 Loop time of 66.187 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.385 hours/ns, 15.109 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.749 | 65.749 | 65.749 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058971 | 0.058971 | 0.058971 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.34669 | 0.34669 | 0.34669 | 0.0 | 0.52 Other | | 0.0328 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850.00 ave 8850 max 8850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927916.0 ave 927916 max 927916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927916 Ave neighs/atom = 115.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148298367898, Press = 1.23821037712443 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58056.273 -58056.273 -58320.641 -58320.641 255.68686 255.68686 45198.723 45198.723 -2248.5546 -2248.5546 36000 -58053.696 -58053.696 -58318.585 -58318.585 256.19067 256.19067 45162.747 45162.747 1440.1123 1440.1123 Loop time of 65.8376 on 1 procs for 1000 steps with 8000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.398 | 65.398 | 65.398 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058755 | 0.058755 | 0.058755 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.34846 | 0.34846 | 0.34846 | 0.0 | 0.53 Other | | 0.0325 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818.00 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926512.0 ave 926512 max 926512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926512 Ave neighs/atom = 115.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163379880695, Press = 2.820725031656 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58053.696 -58053.696 -58318.585 -58318.585 256.19067 256.19067 45162.747 45162.747 1440.1123 1440.1123 37000 -58059.33 -58059.33 -58318.531 -58318.531 250.68939 250.68939 45165.926 45165.926 1128.8606 1128.8606 Loop time of 65.979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.310 ns/day, 18.328 hours/ns, 15.156 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.561 | 65.561 | 65.561 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058495 | 0.058495 | 0.058495 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.32666 | 0.32666 | 0.32666 | 0.0 | 0.50 Other | | 0.03296 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927960.0 ave 927960 max 927960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927960 Ave neighs/atom = 115.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15264083222, Press = -0.604418075155308 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58059.33 -58059.33 -58318.531 -58318.531 250.68939 250.68939 45165.926 45165.926 1128.8606 1128.8606 38000 -58060.411 -58060.411 -58320.255 -58320.255 251.31175 251.31175 45201.35 45201.35 -2753.7853 -2753.7853 Loop time of 65.1179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.327 ns/day, 18.088 hours/ns, 15.357 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.684 | 64.684 | 64.684 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058103 | 0.058103 | 0.058103 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.34349 | 0.34349 | 0.34349 | 0.0 | 0.53 Other | | 0.0322 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927970.0 ave 927970 max 927970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927970 Ave neighs/atom = 115.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139689382494, Press = 1.37969145085919 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58060.411 -58060.411 -58320.255 -58320.255 251.31175 251.31175 45201.35 45201.35 -2753.7853 -2753.7853 39000 -58058.609 -58058.609 -58323.729 -58323.729 256.41389 256.41389 45162.525 45162.525 1546.7479 1546.7479 Loop time of 59.6995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.447 ns/day, 16.583 hours/ns, 16.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.303 | 59.303 | 59.303 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058201 | 0.058201 | 0.058201 | 0.0 | 0.10 Output | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 0.51 Other | | 0.03254 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925946.0 ave 925946 max 925946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925946 Ave neighs/atom = 115.74325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.098826325237, Press = 2.08387123028167 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58058.609 -58058.609 -58323.729 -58323.729 256.41389 256.41389 45162.525 45162.525 1546.7479 1546.7479 40000 -58061.303 -58061.303 -58319.346 -58319.346 249.56971 249.56971 45172.869 45172.869 142.80436 142.80436 Loop time of 60.6378 on 1 procs for 1000 steps with 8000 atoms Performance: 1.425 ns/day, 16.844 hours/ns, 16.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.237 | 60.237 | 60.237 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30947 | 0.30947 | 0.30947 | 0.0 | 0.51 Other | | 0.03254 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929048.0 ave 929048 max 929048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929048 Ave neighs/atom = 116.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.100444759416, Press = 0.386363761426942 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58061.303 -58061.303 -58319.346 -58319.346 249.56971 249.56971 45172.869 45172.869 142.80436 142.80436 41000 -58054.372 -58054.372 -58318.958 -58318.958 255.89836 255.89836 45188.491 45188.491 -1260.7523 -1260.7523 Loop time of 59.9606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.564 | 59.564 | 59.564 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058416 | 0.058416 | 0.058416 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30536 | 0.30536 | 0.30536 | 0.0 | 0.51 Other | | 0.03252 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927884.0 ave 927884 max 927884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927884 Ave neighs/atom = 115.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131322971551, Press = 0.945643881830833 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58054.372 -58054.372 -58318.958 -58318.958 255.89836 255.89836 45188.491 45188.491 -1260.7523 -1260.7523 42000 -58057.143 -58057.143 -58318.616 -58318.616 252.88753 252.88753 45175.269 45175.269 242.04181 242.04181 Loop time of 60.1415 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.706 hours/ns, 16.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.744 | 59.744 | 59.744 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.10 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.30669 | 0.30669 | 0.30669 | 0.0 | 0.51 Other | | 0.03261 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926770.0 ave 926770 max 926770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926770 Ave neighs/atom = 115.84625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138837532143, Press = 1.84407684793524 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58057.143 -58057.143 -58318.616 -58318.616 252.88753 252.88753 45175.269 45175.269 242.04181 242.04181 43000 -58057.321 -58057.321 -58319.486 -58319.486 253.55573 253.55573 45157.506 45157.506 2165.4608 2165.4608 Loop time of 60.5447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.427 ns/day, 16.818 hours/ns, 16.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.147 | 60.147 | 60.147 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30663 | 0.30663 | 0.30663 | 0.0 | 0.51 Other | | 0.03275 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778.00 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927900.0 ave 927900 max 927900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927900 Ave neighs/atom = 115.98750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175465806475, Press = -0.204348212891352 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58057.321 -58057.321 -58319.486 -58319.486 253.55573 253.55573 45157.506 45157.506 2165.4608 2165.4608 44000 -58055.808 -58055.808 -58323.528 -58323.528 258.92926 258.92926 45208.45 45208.45 -3303.606 -3303.606 Loop time of 59.6208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.561 hours/ns, 16.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.225 | 59.225 | 59.225 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058435 | 0.058435 | 0.058435 | 0.0 | 0.10 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.305 | 0.305 | 0.305 | 0.0 | 0.51 Other | | 0.03233 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878.00 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928786.0 ave 928786 max 928786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928786 Ave neighs/atom = 116.09825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169893832025, Press = 0.412896778249968 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58055.808 -58055.808 -58323.528 -58323.528 258.92926 258.92926 45208.45 45208.45 -3303.606 -3303.606 45000 -58061.191 -58061.191 -58321.018 -58321.018 251.29479 251.29479 45169.298 45169.298 646.678 646.678 Loop time of 60.4917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.428 ns/day, 16.803 hours/ns, 16.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.093 | 60.093 | 60.093 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058442 | 0.058442 | 0.058442 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30689 | 0.30689 | 0.30689 | 0.0 | 0.51 Other | | 0.03291 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815.00 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926596.0 ave 926596 max 926596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926596 Ave neighs/atom = 115.82450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13765884473, Press = 2.32317338299057 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58061.191 -58061.191 -58321.018 -58321.018 251.29479 251.29479 45169.298 45169.298 646.678 646.678 46000 -58058.955 -58058.955 -58324.312 -58324.312 256.64312 256.64312 45165.698 45165.698 1504.3151 1504.3151 Loop time of 60.5143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.428 ns/day, 16.810 hours/ns, 16.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.116 | 60.116 | 60.116 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058592 | 0.058592 | 0.058592 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30688 | 0.30688 | 0.30688 | 0.0 | 0.51 Other | | 0.0327 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928850.0 ave 928850 max 928850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928850 Ave neighs/atom = 116.10625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124945236667, Press = 0.44074743225499 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58058.955 -58058.955 -58324.312 -58324.312 256.64312 256.64312 45165.698 45165.698 1504.3151 1504.3151 47000 -58053.857 -58053.857 -58317.407 -58317.407 254.89524 254.89524 45185.295 45185.295 -557.56766 -557.56766 Loop time of 60.0613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.439 ns/day, 16.684 hours/ns, 16.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.666 | 59.666 | 59.666 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059085 | 0.059085 | 0.059085 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.51 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8805.00 ave 8805 max 8805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928792.0 ave 928792 max 928792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928792 Ave neighs/atom = 116.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108483456909, Press = 0.774889402933069 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58053.857 -58053.857 -58317.407 -58317.407 254.89524 254.89524 45185.295 45185.295 -557.56766 -557.56766 48000 -58060.122 -58060.122 -58319.605 -58319.605 250.96229 250.96229 45176.282 45176.282 -15.097994 -15.097994 Loop time of 59.9721 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.576 | 59.576 | 59.576 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058153 | 0.058153 | 0.058153 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.30489 | 0.30489 | 0.30489 | 0.0 | 0.51 Other | | 0.03259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818.00 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927384.0 ave 927384 max 927384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927384 Ave neighs/atom = 115.92300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.101437819607, Press = 1.16540665603953 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58060.122 -58060.122 -58319.605 -58319.605 250.96229 250.96229 45176.282 45176.282 -15.097994 -15.097994 49000 -58064.461 -58064.461 -58321.051 -58321.051 248.16443 248.16443 45165.073 45165.073 1102.2824 1102.2824 Loop time of 59.7539 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.356 | 59.356 | 59.356 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.10 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30532 | 0.30532 | 0.30532 | 0.0 | 0.51 Other | | 0.03365 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862.00 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927434.0 ave 927434 max 927434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927434 Ave neighs/atom = 115.92925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.107017553293, Press = 0.569700665075373 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58064.461 -58064.461 -58321.051 -58321.051 248.16443 248.16443 45165.073 45165.073 1102.2824 1102.2824 50000 -58057.151 -58057.151 -58317.567 -58317.567 251.865 251.865 45207.996 45207.996 -3143.8247 -3143.8247 Loop time of 59.8163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.444 ns/day, 16.616 hours/ns, 16.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.421 | 59.421 | 59.421 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058011 | 0.058011 | 0.058011 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30523 | 0.30523 | 0.30523 | 0.0 | 0.51 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807.00 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928394.0 ave 928394 max 928394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928394 Ave neighs/atom = 116.04925 Neighbor list builds = 0 Dangerous builds = 0 45176.8403978328 LAMMPS calculation completed g up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -57936.783 -57936.783 -58256.281 -58256.281 309.00602 309.00602 45256.713 45256.713 -5117.8356 -5117.8356 51000 -57936.574 -57936.574 -58256.276 -58256.276 309.20333 309.20333 45221.374 45221.374 -1321.7792 -1321.7792 Loop time of 57.2881 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.913 hours/ns, 17.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.9 | 56.9 | 56.9 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 0.10 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.29927 | 0.29927 | 0.29927 | 0.0 | 0.52 Other | | 0.03152 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919158.0 ave 919158 max 919158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919158 Ave neighs/atom = 114.89475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.059466984031, Press = 3.39490805296172 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -57936.574 -57936.574 -58256.276 -58256.276 309.20333 309.20333 45221.374 45221.374 -1321.7792 -1321.7792 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42481 313.42481 45209.716 45209.716 44.865108 44.865108 Loop time of 55.2823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.356 hours/ns, 18.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.903 | 54.903 | 54.903 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055387 | 0.055387 | 0.055387 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29349 | 0.29349 | 0.29349 | 0.0 | 0.53 Other | | 0.03058 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921048.0 ave 921048 max 921048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921048 Ave neighs/atom = 115.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031981115514, Press = 3.04281168846754 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42481 313.42481 45209.716 45209.716 44.865108 44.865108 53000 -57939.064 -57939.064 -58256.945 -58256.945 307.44261 307.44261 45199.704 45199.704 1285.1988 1285.1988 Loop time of 53.7048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.33 | 53.33 | 53.33 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054493 | 0.054493 | 0.054493 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29014 | 0.29014 | 0.29014 | 0.0 | 0.54 Other | | 0.03021 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921520.0 ave 921520 max 921520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921520 Ave neighs/atom = 115.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012456861053, Press = 2.43682211725682 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -57939.064 -57939.064 -58256.945 -58256.945 307.44261 307.44261 45199.704 45199.704 1285.1988 1285.1988 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84874 311.84874 45196.379 45196.379 2003.5213 2003.5213 Loop time of 54.5356 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.158 | 54.158 | 54.158 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054858 | 0.054858 | 0.054858 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.29253 | 0.29253 | 0.29253 | 0.0 | 0.54 Other | | 0.03064 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881.00 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922302.0 ave 922302 max 922302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922302 Ave neighs/atom = 115.28775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000213383951, Press = 1.71829866225954 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84874 311.84874 45196.379 45196.379 2003.5213 2003.5213 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.3216 308.3216 45201.82 45201.82 992.43095 992.43095 Loop time of 51.2903 on 1 procs for 1000 steps with 8000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.925 | 50.925 | 50.925 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 0.55 Other | | 0.02915 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820.00 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922376.0 ave 922376 max 922376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922376 Ave neighs/atom = 115.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992015434139, Press = 0.619822044667936 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.3216 308.3216 45201.82 45201.82 992.43095 992.43095 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85879 314.85879 45221.728 45221.728 -1075.0193 -1075.0193 Loop time of 51.2041 on 1 procs for 1000 steps with 8000 atoms Performance: 1.687 ns/day, 14.223 hours/ns, 19.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.839 | 50.839 | 50.839 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052829 | 0.052829 | 0.052829 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28236 | 0.28236 | 0.28236 | 0.0 | 0.55 Other | | 0.02941 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921342.0 ave 921342 max 921342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921342 Ave neighs/atom = 115.16775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023070949833, Press = 0.479685832511741 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85879 314.85879 45221.728 45221.728 -1075.0193 -1075.0193 57000 -57926.194 -57926.194 -58254.634 -58254.634 317.65459 317.65459 45238.467 45238.467 -2957.9167 -2957.9167 Loop time of 49.3265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.702 hours/ns, 20.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.967 | 48.967 | 48.967 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052263 | 0.052263 | 0.052263 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.56 Other | | 0.02854 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898.00 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921242.0 ave 921242 max 921242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921242 Ave neighs/atom = 115.15525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037323172499, Press = 1.26509664835127 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -57926.194 -57926.194 -58254.634 -58254.634 317.65459 317.65459 45238.467 45238.467 -2957.9167 -2957.9167 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97989 314.97989 45235.576 45235.576 -2559.9892 -2559.9892 Loop time of 49.7872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.830 hours/ns, 20.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.428 | 49.428 | 49.428 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052739 | 0.052739 | 0.052739 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27815 | 0.27815 | 0.27815 | 0.0 | 0.56 Other | | 0.02869 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919882.0 ave 919882 max 919882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919882 Ave neighs/atom = 114.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038339554795, Press = 2.18196231719255 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97989 314.97989 45235.576 45235.576 -2559.9892 -2559.9892 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45441 311.45441 45224.588 45224.588 -1531.2165 -1531.2165 Loop time of 50.533 on 1 procs for 1000 steps with 8000 atoms Performance: 1.710 ns/day, 14.037 hours/ns, 19.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.171 | 50.171 | 50.171 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.55 Other | | 0.02882 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920238.0 ave 920238 max 920238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920238 Ave neighs/atom = 115.02975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044027141415, Press = 2.89768326315284 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45441 311.45441 45224.588 45224.588 -1531.2165 -1531.2165 60000 -57922.572 -57922.572 -58252.227 -58252.227 318.83008 318.83008 45210.42 45210.42 350.59779 350.59779 Loop time of 49.3971 on 1 procs for 1000 steps with 8000 atoms Performance: 1.749 ns/day, 13.721 hours/ns, 20.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.039 | 49.039 | 49.039 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 0.56 Other | | 0.02845 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920656.0 ave 920656 max 920656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920656 Ave neighs/atom = 115.08200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0678449183, Press = 3.62038477150884 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -57922.572 -57922.572 -58252.227 -58252.227 318.83008 318.83008 45210.42 45210.42 350.59779 350.59779 61000 -57933.371 -57933.371 -58256.823 -58256.823 312.83113 312.83113 45183.315 45183.315 2706.6161 2706.6161 Loop time of 50.5585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.195 | 50.195 | 50.195 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052271 | 0.052271 | 0.052271 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.56 Other | | 0.02876 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921592.0 ave 921592 max 921592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921592 Ave neighs/atom = 115.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081201429751, Press = 3.48085930028281 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -57933.371 -57933.371 -58256.823 -58256.823 312.83113 312.83113 45183.315 45183.315 2706.6161 2706.6161 62000 -57925.706 -57925.706 -58251.253 -58251.253 314.85751 314.85751 45189.648 45189.648 2305.7153 2305.7153 Loop time of 51.0891 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.191 hours/ns, 19.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.724 | 50.724 | 50.724 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052822 | 0.052822 | 0.052822 | 0.0 | 0.10 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.55 Other | | 0.02934 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854.00 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922332.0 ave 922332 max 922332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922332 Ave neighs/atom = 115.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108021879781, Press = 2.23688786112268 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -57925.706 -57925.706 -58251.253 -58251.253 314.85751 314.85751 45189.648 45189.648 2305.7153 2305.7153 63000 -57932.424 -57932.424 -58256.774 -58256.774 313.69957 313.69957 45200.594 45200.594 1083.0118 1083.0118 Loop time of 48.467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.113 | 48.113 | 48.113 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 0.10 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.57 Other | | 0.02849 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922350.0 ave 922350 max 922350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922350 Ave neighs/atom = 115.29375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113152545775, Press = 1.69977276099489 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -57932.424 -57932.424 -58256.774 -58256.774 313.69957 313.69957 45200.594 45200.594 1083.0118 1083.0118 64000 -57932.14 -57932.14 -58255.623 -58255.623 312.86074 312.86074 45208.008 45208.008 486.98544 486.98544 Loop time of 48.3732 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.437 hours/ns, 20.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.02 | 48.02 | 48.02 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050742 | 0.050742 | 0.050742 | 0.0 | 0.10 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.27429 | 0.27429 | 0.27429 | 0.0 | 0.57 Other | | 0.02772 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8859.00 ave 8859 max 8859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921934.0 ave 921934 max 921934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921934 Ave neighs/atom = 115.24175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127905657475, Press = 1.62722796152534 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -57932.14 -57932.14 -58255.623 -58255.623 312.86074 312.86074 45208.008 45208.008 486.98544 486.98544 65000 -57926.243 -57926.243 -58251.139 -58251.139 314.22696 314.22696 45208.506 45208.506 498.47148 498.47148 Loop time of 48.0916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.797 ns/day, 13.359 hours/ns, 20.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.738 | 47.738 | 47.738 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27499 | 0.27499 | 0.27499 | 0.0 | 0.57 Other | | 0.02779 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874.00 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921716.0 ave 921716 max 921716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921716 Ave neighs/atom = 115.21450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131552110346, Press = 1.63107061482055 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -57926.243 -57926.243 -58251.139 -58251.139 314.22696 314.22696 45208.506 45208.506 498.47148 498.47148 66000 -57935.081 -57935.081 -58260.066 -58260.066 314.31313 314.31313 45200.044 45200.044 1021.6388 1021.6388 Loop time of 47.5919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.242 | 47.242 | 47.242 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05017 | 0.05017 | 0.05017 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.27233 | 0.27233 | 0.27233 | 0.0 | 0.57 Other | | 0.02756 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921294.0 ave 921294 max 921294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921294 Ave neighs/atom = 115.16175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144513073406, Press = 1.13294431462756 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -57935.081 -57935.081 -58260.066 -58260.066 314.31313 314.31313 45200.044 45200.044 1021.6388 1021.6388 67000 -57927.27 -57927.27 -58250.891 -58250.891 312.9941 312.9941 45220.22 45220.22 -988.47353 -988.47353 Loop time of 47.754 on 1 procs for 1000 steps with 8000 atoms Performance: 1.809 ns/day, 13.265 hours/ns, 20.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.404 | 47.404 | 47.404 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050044 | 0.050044 | 0.050044 | 0.0 | 0.10 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.57 Other | | 0.02754 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922664.0 ave 922664 max 922664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922664 Ave neighs/atom = 115.33300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155076331784, Press = 0.396974913831715 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -57927.27 -57927.27 -58250.891 -58250.891 312.9941 312.9941 45220.22 45220.22 -988.47353 -988.47353 68000 -57932.811 -57932.811 -58255.589 -58255.589 312.17879 312.17879 45250.867 45250.867 -4354.2604 -4354.2604 Loop time of 47.3833 on 1 procs for 1000 steps with 8000 atoms Performance: 1.823 ns/day, 13.162 hours/ns, 21.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.033 | 47.033 | 47.033 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05039 | 0.05039 | 0.05039 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.27213 | 0.27213 | 0.27213 | 0.0 | 0.57 Other | | 0.02759 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921166.0 ave 921166 max 921166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921166 Ave neighs/atom = 115.14575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158078590632, Press = 0.658388560121695 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -57932.811 -57932.811 -58255.589 -58255.589 312.17879 312.17879 45250.867 45250.867 -4354.2604 -4354.2604 69000 -57931.91 -57931.91 -58254.918 -58254.918 312.40112 312.40112 45241.8 45241.8 -3328.9882 -3328.9882 Loop time of 47.9361 on 1 procs for 1000 steps with 8000 atoms Performance: 1.802 ns/day, 13.316 hours/ns, 20.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.584 | 47.584 | 47.584 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050193 | 0.050193 | 0.050193 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27354 | 0.27354 | 0.27354 | 0.0 | 0.57 Other | | 0.02783 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919640.0 ave 919640 max 919640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919640 Ave neighs/atom = 114.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.182851558159, Press = 1.82536322481877 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -57931.91 -57931.91 -58254.918 -58254.918 312.40112 312.40112 45241.8 45241.8 -3328.9882 -3328.9882 70000 -57927.187 -57927.187 -58251.37 -58251.37 313.53728 313.53728 45222.898 45222.898 -923.58666 -923.58666 Loop time of 47.5551 on 1 procs for 1000 steps with 8000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.205 | 47.205 | 47.205 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050208 | 0.050208 | 0.050208 | 0.0 | 0.11 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 0.57 Other | | 0.02758 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919840.0 ave 919840 max 919840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919840 Ave neighs/atom = 114.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189248166073, Press = 2.19622809148779 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -57927.187 -57927.187 -58251.37 -58251.37 313.53728 313.53728 45222.898 45222.898 -923.58666 -923.58666 71000 -57933.572 -57933.572 -58261.67 -58261.67 317.3242 317.3242 45206.695 45206.695 521.484 521.484 Loop time of 48.3882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.441 hours/ns, 20.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.035 | 48.035 | 48.035 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051098 | 0.051098 | 0.051098 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27411 | 0.27411 | 0.27411 | 0.0 | 0.57 Other | | 0.02805 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8899.00 ave 8899 max 8899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920608.0 ave 920608 max 920608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920608 Ave neighs/atom = 115.07600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186174014125, Press = 2.12545553751884 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -57933.572 -57933.572 -58261.67 -58261.67 317.3242 317.3242 45206.695 45206.695 521.484 521.484 72000 -57932.695 -57932.695 -58256.05 -58256.05 312.73659 312.73659 45196.746 45196.746 1781.0357 1781.0357 Loop time of 47.9423 on 1 procs for 1000 steps with 8000 atoms Performance: 1.802 ns/day, 13.317 hours/ns, 20.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.591 | 47.591 | 47.591 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050371 | 0.050371 | 0.050371 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 0.57 Other | | 0.02769 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8804.00 ave 8804 max 8804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922126.0 ave 922126 max 922126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922126 Ave neighs/atom = 115.26575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174413208011, Press = 1.73773882549706 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -57932.695 -57932.695 -58256.05 -58256.05 312.73659 312.73659 45196.746 45196.746 1781.0357 1781.0357 73000 -57931.183 -57931.183 -58254.014 -58254.014 312.23048 312.23048 45199.211 45199.211 1221.1057 1221.1057 Loop time of 47.5348 on 1 procs for 1000 steps with 8000 atoms Performance: 1.818 ns/day, 13.204 hours/ns, 21.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.185 | 47.185 | 47.185 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050296 | 0.050296 | 0.050296 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27242 | 0.27242 | 0.27242 | 0.0 | 0.57 Other | | 0.02748 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922578.0 ave 922578 max 922578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922578 Ave neighs/atom = 115.32225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151222616558, Press = 1.12186895922862 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -57931.183 -57931.183 -58254.014 -58254.014 312.23048 312.23048 45199.211 45199.211 1221.1057 1221.1057 74000 -57936.475 -57936.475 -58252.592 -58252.592 305.73678 305.73678 45213.316 45213.316 -497.54225 -497.54225 Loop time of 48.4912 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.470 hours/ns, 20.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.138 | 48.138 | 48.138 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.56 Other | | 0.02784 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889.00 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922112.0 ave 922112 max 922112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922112 Ave neighs/atom = 115.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145186420941, Press = 0.653610750869699 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -57936.475 -57936.475 -58252.592 -58252.592 305.73678 305.73678 45213.316 45213.316 -497.54225 -497.54225 75000 -57931.965 -57931.965 -58259.793 -58259.793 317.06262 317.06262 45231.138 45231.138 -2111.0126 -2111.0126 Loop time of 47.1324 on 1 procs for 1000 steps with 8000 atoms Performance: 1.833 ns/day, 13.092 hours/ns, 21.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.785 | 46.785 | 46.785 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049756 | 0.049756 | 0.049756 | 0.0 | 0.11 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 0.57 Other | | 0.02723 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873.00 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920888.0 ave 920888 max 920888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920888 Ave neighs/atom = 115.11100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166597062891, Press = 0.821286004976338 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -57931.965 -57931.965 -58259.793 -58259.793 317.06262 317.06262 45231.138 45231.138 -2111.0126 -2111.0126 76000 -57925.608 -57925.608 -58250.289 -58250.289 314.01963 314.01963 45242.186 45242.186 -3016.253 -3016.253 Loop time of 46.7611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.416 | 46.416 | 46.416 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048988 | 0.048988 | 0.048988 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.58 Other | | 0.0269 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845.00 ave 8845 max 8845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921492.0 ave 921492 max 921492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921492 Ave neighs/atom = 115.18650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173098315251, Press = 1.39281544515275 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -57925.608 -57925.608 -58250.289 -58250.289 314.01963 314.01963 45242.186 45242.186 -3016.253 -3016.253 77000 -57935.975 -57935.975 -58255.559 -58255.559 309.09007 309.09007 45236.779 45236.779 -2747.7942 -2747.7942 Loop time of 44.0741 on 1 procs for 1000 steps with 8000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.738 | 43.738 | 43.738 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2628 | 0.2628 | 0.2628 | 0.0 | 0.60 Other | | 0.02602 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919680.0 ave 919680 max 919680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919680 Ave neighs/atom = 114.96000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188262251898, Press = 2.22113850887495 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -57935.975 -57935.975 -58255.559 -58255.559 309.09007 309.09007 45236.779 45236.779 -2747.7942 -2747.7942 78000 -57940.887 -57940.887 -58258.995 -58258.995 307.66301 307.66301 45210.751 45210.751 -288.81664 -288.81664 Loop time of 45.9439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.601 | 45.601 | 45.601 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049615 | 0.049615 | 0.049615 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.26688 | 0.26688 | 0.26688 | 0.0 | 0.58 Other | | 0.02651 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815.00 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920648.0 ave 920648 max 920648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920648 Ave neighs/atom = 115.08100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186501205296, Press = 3.24145980301767 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -57940.887 -57940.887 -58258.995 -58258.995 307.66301 307.66301 45210.751 45210.751 -288.81664 -288.81664 79000 -57930.981 -57930.981 -58255.095 -58255.095 313.47183 313.47183 45187.905 45187.905 2794.2246 2794.2246 Loop time of 44.2739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.951 ns/day, 12.298 hours/ns, 22.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.936 | 43.936 | 43.936 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26397 | 0.26397 | 0.26397 | 0.0 | 0.60 Other | | 0.0261 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8863.00 ave 8863 max 8863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921774.0 ave 921774 max 921774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921774 Ave neighs/atom = 115.22175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170543099869, Press = 2.37303991329647 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -57930.981 -57930.981 -58255.095 -58255.095 313.47183 313.47183 45187.905 45187.905 2794.2246 2794.2246 80000 -57939.194 -57939.194 -58260.442 -58260.442 310.69938 310.69938 45190.741 45190.741 1890.151 1890.151 Loop time of 45.8219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.886 ns/day, 12.728 hours/ns, 21.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.48 | 45.48 | 45.48 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048482 | 0.048482 | 0.048482 | 0.0 | 0.11 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.2668 | 0.2668 | 0.2668 | 0.0 | 0.58 Other | | 0.02652 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893.00 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922844.0 ave 922844 max 922844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922844 Ave neighs/atom = 115.35550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152204636177, Press = 1.60075651614929 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -57939.194 -57939.194 -58260.442 -58260.442 310.69938 310.69938 45190.741 45190.741 1890.151 1890.151 81000 -57935.133 -57935.133 -58254.718 -58254.718 309.09036 309.09036 45200.017 45200.017 1368.083 1368.083 Loop time of 45.5202 on 1 procs for 1000 steps with 8000 atoms Performance: 1.898 ns/day, 12.644 hours/ns, 21.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.18 | 45.18 | 45.18 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048043 | 0.048043 | 0.048043 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26571 | 0.26571 | 0.26571 | 0.0 | 0.58 Other | | 0.0264 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8809.00 ave 8809 max 8809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923070.0 ave 923070 max 923070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923070 Ave neighs/atom = 115.38375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148801626153, Press = 1.07543676775092 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -57935.133 -57935.133 -58254.718 -58254.718 309.09036 309.09036 45200.017 45200.017 1368.083 1368.083 82000 -57926.509 -57926.509 -58254.015 -58254.015 316.75206 316.75206 45209.433 45209.433 380.69465 380.69465 Loop time of 46.2865 on 1 procs for 1000 steps with 8000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.944 | 45.944 | 45.944 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048684 | 0.048684 | 0.048684 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26707 | 0.26707 | 0.26707 | 0.0 | 0.58 Other | | 0.02666 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884.00 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922268.0 ave 922268 max 922268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922268 Ave neighs/atom = 115.28350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152952189592, Press = 0.686004002621188 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -57926.509 -57926.509 -58254.015 -58254.015 316.75206 316.75206 45209.433 45209.433 380.69465 380.69465 83000 -57934.033 -57934.033 -58258.388 -58258.388 313.70374 313.70374 45229.148 45229.148 -1899.5071 -1899.5071 Loop time of 45.167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.913 ns/day, 12.546 hours/ns, 22.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.827 | 44.827 | 44.827 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 0.11 Output | 9.78e-05 | 9.78e-05 | 9.78e-05 | 0.0 | 0.00 Modify | 0.26555 | 0.26555 | 0.26555 | 0.0 | 0.59 Other | | 0.02633 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921226.0 ave 921226 max 921226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921226 Ave neighs/atom = 115.15325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165212168052, Press = -0.217924623063367 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -57934.033 -57934.033 -58258.388 -58258.388 313.70374 313.70374 45229.148 45229.148 -1899.5071 -1899.5071 84000 -57929.438 -57929.438 -58253.495 -58253.495 313.41623 313.41623 45249.748 45249.748 -3689.5315 -3689.5315 Loop time of 43.7379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.402 | 43.402 | 43.402 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048346 | 0.048346 | 0.048346 | 0.0 | 0.11 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.60 Other | | 0.02564 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8788.00 ave 8788 max 8788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921228.0 ave 921228 max 921228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921228 Ave neighs/atom = 115.15350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183413673415, Press = 0.519606828682609 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -57929.438 -57929.438 -58253.495 -58253.495 313.41623 313.41623 45249.748 45249.748 -3689.5315 -3689.5315 85000 -57928.146 -57928.146 -58256.756 -58256.756 317.81927 317.81927 45238.7 45238.7 -2512.2048 -2512.2048 Loop time of 42.9761 on 1 procs for 1000 steps with 8000 atoms Performance: 2.010 ns/day, 11.938 hours/ns, 23.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.643 | 42.643 | 42.643 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25975 | 0.25975 | 0.25975 | 0.0 | 0.60 Other | | 0.02566 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920078.0 ave 920078 max 920078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920078 Ave neighs/atom = 115.00975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184921994146, Press = 1.45457738097691 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -57928.146 -57928.146 -58256.756 -58256.756 317.81927 317.81927 45238.7 45238.7 -2512.2048 -2512.2048 86000 -57935.313 -57935.313 -58256.181 -58256.181 310.33127 310.33127 45225.799 45225.799 -1391.6202 -1391.6202 Loop time of 45.3025 on 1 procs for 1000 steps with 8000 atoms Performance: 1.907 ns/day, 12.584 hours/ns, 22.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.962 | 44.962 | 44.962 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04842 | 0.04842 | 0.04842 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.26534 | 0.26534 | 0.26534 | 0.0 | 0.59 Other | | 0.02636 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920912.0 ave 920912 max 920912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920912 Ave neighs/atom = 115.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166541262062, Press = 1.83290472141351 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -57935.313 -57935.313 -58256.181 -58256.181 310.33127 310.33127 45225.799 45225.799 -1391.6202 -1391.6202 87000 -57935.339 -57935.339 -58256.108 -58256.108 310.23595 310.23595 45214.788 45214.788 -265.46139 -265.46139 Loop time of 45.3546 on 1 procs for 1000 steps with 8000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.014 | 45.014 | 45.014 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048307 | 0.048307 | 0.048307 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2654 | 0.2654 | 0.2654 | 0.0 | 0.59 Other | | 0.02642 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921690.0 ave 921690 max 921690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921690 Ave neighs/atom = 115.21125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162742161242, Press = 1.99656785614389 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -57935.339 -57935.339 -58256.108 -58256.108 310.23595 310.23595 45214.788 45214.788 -265.46139 -265.46139 88000 -57928.415 -57928.415 -58255.74 -58255.74 316.57621 316.57621 45193.246 45193.246 1865.0268 1865.0268 Loop time of 45.3555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.015 | 45.015 | 45.015 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048665 | 0.048665 | 0.048665 | 0.0 | 0.11 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921874.0 ave 921874 max 921874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921874 Ave neighs/atom = 115.23425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144236365487, Press = 2.56629717724213 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -57928.415 -57928.415 -58255.74 -58255.74 316.57621 316.57621 45193.246 45193.246 1865.0268 1865.0268 89000 -57932.951 -57932.951 -58254.929 -58254.929 311.4051 311.4051 45156.975 45156.975 5548.8771 5548.8771 Loop time of 44.9394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.923 ns/day, 12.483 hours/ns, 22.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.6 | 44.6 | 44.6 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048003 | 0.048003 | 0.048003 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826.00 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922586.0 ave 922586 max 922586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922586 Ave neighs/atom = 115.32325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146742956202, Press = 2.24092831597252 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -57932.951 -57932.951 -58254.929 -58254.929 311.4051 311.4051 45156.975 45156.975 5548.8771 5548.8771 90000 -57932.548 -57932.548 -58254.969 -58254.969 311.83275 311.83275 45185.957 45185.957 2713.5718 2713.5718 Loop time of 44.1686 on 1 procs for 1000 steps with 8000 atoms Performance: 1.956 ns/day, 12.269 hours/ns, 22.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.833 | 43.833 | 43.833 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 0.59 Other | | 0.02599 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902.00 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923948.0 ave 923948 max 923948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923948 Ave neighs/atom = 115.49350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165819115911, Press = 1.15996161058201 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -57932.548 -57932.548 -58254.969 -58254.969 311.83275 311.83275 45185.957 45185.957 2713.5718 2713.5718 91000 -57930.322 -57930.322 -58253.2 -58253.2 312.27492 312.27492 45204.614 45204.614 728.66886 728.66886 Loop time of 44.9825 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.643 | 44.643 | 44.643 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04808 | 0.04808 | 0.04808 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.59 Other | | 0.02622 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873.00 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922888.0 ave 922888 max 922888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922888 Ave neighs/atom = 115.36100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174524909321, Press = 0.857759046864841 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -57930.322 -57930.322 -58253.2 -58253.2 312.27492 312.27492 45204.614 45204.614 728.66886 728.66886 92000 -57937.174 -57937.174 -58259.965 -58259.965 312.19143 312.19143 45216.505 45216.505 -850.56891 -850.56891 Loop time of 46.1118 on 1 procs for 1000 steps with 8000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.769 | 45.769 | 45.769 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048115 | 0.048115 | 0.048115 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26857 | 0.26857 | 0.26857 | 0.0 | 0.58 Other | | 0.02652 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807.00 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921592.0 ave 921592 max 921592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921592 Ave neighs/atom = 115.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.179926201735, Press = 0.708941197024142 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -57937.174 -57937.174 -58259.965 -58259.965 312.19143 312.19143 45216.505 45216.505 -850.56891 -850.56891 93000 -57937.62 -57937.62 -58258.022 -58258.022 309.88069 309.88069 45239.248 45239.248 -3166.4686 -3166.4686 Loop time of 45.4939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.153 | 45.153 | 45.153 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048526 | 0.048526 | 0.048526 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.58 Other | | 0.02631 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8869.00 ave 8869 max 8869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921330.0 ave 921330 max 921330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921330 Ave neighs/atom = 115.16625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175517974143, Press = 0.581421054152729 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -57937.62 -57937.62 -58258.022 -58258.022 309.88069 309.88069 45239.248 45239.248 -3166.4686 -3166.4686 94000 -57930.313 -57930.313 -58254.27 -58254.27 313.3197 313.3197 45259.11 45259.11 -5065.1434 -5065.1434 Loop time of 43.9603 on 1 procs for 1000 steps with 8000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.624 | 43.624 | 43.624 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047967 | 0.047967 | 0.047967 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26231 | 0.26231 | 0.26231 | 0.0 | 0.60 Other | | 0.0259 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8908.00 ave 8908 max 8908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920194.0 ave 920194 max 920194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920194 Ave neighs/atom = 115.02425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159610535547, Press = 1.36917741684818 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -57930.313 -57930.313 -58254.27 -58254.27 313.3197 313.3197 45259.11 45259.11 -5065.1434 -5065.1434 95000 -57939.052 -57939.052 -58260.139 -58260.139 310.54384 310.54384 45220.731 45220.731 -1232.2971 -1232.2971 Loop time of 44.9856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.496 hours/ns, 22.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.647 | 44.647 | 44.647 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047771 | 0.047771 | 0.047771 | 0.0 | 0.11 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 0.59 Other | | 0.02615 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8783.00 ave 8783 max 8783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919430.0 ave 919430 max 919430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919430 Ave neighs/atom = 114.92875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147201763941, Press = 1.70934997345122 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -57939.052 -57939.052 -58260.139 -58260.139 310.54384 310.54384 45220.731 45220.731 -1232.2971 -1232.2971 96000 -57935.459 -57935.459 -58259.377 -58259.377 313.28151 313.28151 45211.129 45211.129 -301.87259 -301.87259 Loop time of 44.5749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.237 | 44.237 | 44.237 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 0.59 Other | | 0.02592 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921658.0 ave 921658 max 921658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921658 Ave neighs/atom = 115.20725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152015342213, Press = 1.55470792629074 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -57935.459 -57935.459 -58259.377 -58259.377 313.28151 313.28151 45211.129 45211.129 -301.87259 -301.87259 97000 -57924.069 -57924.069 -58253.25 -58253.25 318.372 318.372 45207.396 45207.396 473.88444 473.88444 Loop time of 44.011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048024 | 0.048024 | 0.048024 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.262 | 0.262 | 0.262 | 0.0 | 0.60 Other | | 0.02584 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912.00 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921876.0 ave 921876 max 921876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921876 Ave neighs/atom = 115.23450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.160628651772, Press = 1.5596879885244 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -57924.069 -57924.069 -58253.25 -58253.25 318.372 318.372 45207.396 45207.396 473.88444 473.88444 98000 -57933.872 -57933.872 -58256.438 -58256.438 311.97425 311.97425 45193.489 45193.489 1695.6074 1695.6074 Loop time of 44.7059 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.368 | 44.368 | 44.368 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04768 | 0.04768 | 0.04768 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 0.59 Other | | 0.02605 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820.00 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921298.0 ave 921298 max 921298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921298 Ave neighs/atom = 115.16225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172588983153, Press = 1.50964759365742 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -57933.872 -57933.872 -58256.438 -58256.438 311.97425 311.97425 45193.489 45193.489 1695.6074 1695.6074 99000 -57928.012 -57928.012 -58255.378 -58255.378 316.61625 316.61625 45180.14 45180.14 3419.5788 3419.5788 Loop time of 45.5699 on 1 procs for 1000 steps with 8000 atoms Performance: 1.896 ns/day, 12.658 hours/ns, 21.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.229 | 45.229 | 45.229 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0486 | 0.0486 | 0.0486 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.58 Other | | 0.02656 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866.00 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922536.0 ave 922536 max 922536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922536 Ave neighs/atom = 115.31700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17895472321, Press = 1.0030429865535 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -57928.012 -57928.012 -58255.378 -58255.378 316.61625 316.61625 45180.14 45180.14 3419.5788 3419.5788 100000 -57932.308 -57932.308 -58255.119 -58255.119 312.21078 312.21078 45190.183 45190.183 2128.8102 2128.8102 Loop time of 43.9191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26221 | 0.26221 | 0.26221 | 0.0 | 0.60 Other | | 0.02597 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8896.00 ave 8896 max 8896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922800.0 ave 922800 max 922800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922800 Ave neighs/atom = 115.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1671014161, Press = 0.433480996253528 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -57932.308 -57932.308 -58255.119 -58255.119 312.21078 312.21078 45190.183 45190.183 2128.8102 2128.8102 101000 -57938.493 -57938.493 -58259.43 -58259.43 310.3978 310.3978 45210.182 45210.182 -298.09485 -298.09485 Loop time of 43.77 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.435 | 43.435 | 43.435 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047555 | 0.047555 | 0.047555 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.26175 | 0.26175 | 0.26175 | 0.0 | 0.60 Other | | 0.0258 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922776.0 ave 922776 max 922776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922776 Ave neighs/atom = 115.34700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.161575272839, Press = 0.414615945287495 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -57938.493 -57938.493 -58259.43 -58259.43 310.3978 310.3978 45210.182 45210.182 -298.09485 -298.09485 102000 -57930.96 -57930.96 -58255.902 -58255.902 314.27267 314.27267 45219.068 45219.068 -1057.3301 -1057.3301 Loop time of 44.0382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.702 | 43.702 | 43.702 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047855 | 0.047855 | 0.047855 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26245 | 0.26245 | 0.26245 | 0.0 | 0.60 Other | | 0.02597 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921046.0 ave 921046 max 921046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921046 Ave neighs/atom = 115.13075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1478325496, Press = 0.764864111296871 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -57930.96 -57930.96 -58255.902 -58255.902 314.27267 314.27267 45219.068 45219.068 -1057.3301 -1057.3301 103000 -57935.135 -57935.135 -58255.371 -58255.371 309.72095 309.72095 45214.227 45214.227 -367.81987 -367.81987 Loop time of 45.4559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.113 | 45.113 | 45.113 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048563 | 0.048563 | 0.048563 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26753 | 0.26753 | 0.26753 | 0.0 | 0.59 Other | | 0.02731 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862.00 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920986.0 ave 920986 max 920986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920986 Ave neighs/atom = 115.12325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.142452855766, Press = 1.10223917962177 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -57935.135 -57935.135 -58255.371 -58255.371 309.72095 309.72095 45214.227 45214.227 -367.81987 -367.81987 104000 -57929.892 -57929.892 -58257.137 -58257.137 316.49941 316.49941 45212.642 45212.642 -242.28723 -242.28723 Loop time of 45.0389 on 1 procs for 1000 steps with 8000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.7 | 44.7 | 44.7 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 0.59 Other | | 0.02627 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816.00 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921662.0 ave 921662 max 921662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921662 Ave neighs/atom = 115.20775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148603620775, Press = 1.2051601626408 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -57929.892 -57929.892 -58257.137 -58257.137 316.49941 316.49941 45212.642 45212.642 -242.28723 -242.28723 105000 -57926.799 -57926.799 -58249.282 -58249.282 311.89402 311.89402 45213.11 45213.11 -123.9543 -123.9543 Loop time of 44.9374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.923 ns/day, 12.483 hours/ns, 22.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.598 | 44.598 | 44.598 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 0.11 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.26474 | 0.26474 | 0.26474 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8819.00 ave 8819 max 8819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921276.0 ave 921276 max 921276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921276 Ave neighs/atom = 115.15950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152546144274, Press = 1.29355061139183 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -57926.799 -57926.799 -58249.282 -58249.282 311.89402 311.89402 45213.11 45213.11 -123.9543 -123.9543 106000 -57932.347 -57932.347 -58258.437 -58258.437 315.38235 315.38235 45203.962 45203.962 820.34244 820.34244 Loop time of 43.7767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.442 | 43.442 | 43.442 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047516 | 0.047516 | 0.047516 | 0.0 | 0.11 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.26121 | 0.26121 | 0.26121 | 0.0 | 0.60 Other | | 0.02569 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870.00 ave 8870 max 8870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921030.0 ave 921030 max 921030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921030 Ave neighs/atom = 115.12875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168331648514, Press = 1.416066433067 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -57932.347 -57932.347 -58258.437 -58258.437 315.38235 315.38235 45203.962 45203.962 820.34244 820.34244 107000 -57928.481 -57928.481 -58252.822 -58252.822 313.69028 313.69028 45193.516 45193.516 1860.2873 1860.2873 Loop time of 44.8662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.926 ns/day, 12.463 hours/ns, 22.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.528 | 44.528 | 44.528 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 0.59 Other | | 0.02613 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827.00 ave 8827 max 8827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921964.0 ave 921964 max 921964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921964 Ave neighs/atom = 115.24550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175801914899, Press = 1.45357135094981 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -57928.481 -57928.481 -58252.822 -58252.822 313.69028 313.69028 45193.516 45193.516 1860.2873 1860.2873 108000 -57936.439 -57936.439 -58262.543 -58262.543 315.39587 315.39587 45182.372 45182.372 2689.7641 2689.7641 Loop time of 45.1811 on 1 procs for 1000 steps with 8000 atoms Performance: 1.912 ns/day, 12.550 hours/ns, 22.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.842 | 44.842 | 44.842 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.59 Other | | 0.0262 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922414.0 ave 922414 max 922414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922414 Ave neighs/atom = 115.30175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186817149822, Press = 1.10196550944181 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -57936.439 -57936.439 -58262.543 -58262.543 315.39587 315.39587 45182.372 45182.372 2689.7641 2689.7641 109000 -57934.69 -57934.69 -58255.831 -58255.831 310.59538 310.59538 45185.529 45185.529 2269.5489 2269.5489 Loop time of 43.764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.157 hours/ns, 22.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.429 | 43.429 | 43.429 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047512 | 0.047512 | 0.047512 | 0.0 | 0.11 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.60 Other | | 0.02585 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923380.0 ave 923380 max 923380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923380 Ave neighs/atom = 115.42250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189999791174, Press = 0.571056870535839 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -57934.69 -57934.69 -58255.831 -58255.831 310.59538 310.59538 45185.529 45185.529 2269.5489 2269.5489 110000 -57932.155 -57932.155 -58257.01 -58257.01 314.18778 314.18778 45207.095 45207.095 423.22939 423.22939 Loop time of 44.2359 on 1 procs for 1000 steps with 8000 atoms Performance: 1.953 ns/day, 12.288 hours/ns, 22.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.9 | 43.9 | 43.9 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26223 | 0.26223 | 0.26223 | 0.0 | 0.59 Other | | 0.02585 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921714.0 ave 921714 max 921714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921714 Ave neighs/atom = 115.21425 Neighbor list builds = 0 Dangerous builds = 0 45210.7385203688 LAMMPS calculation completed