LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23279.1146518723 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.115 23279.115 3949.7952 3949.7952 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95135 311.95135 23388.023 23388.023 -138.81875 -138.81875 Loop time of 21.5408 on 1 procs for 1000 steps with 2000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.424 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.25 | 21.25 | 21.25 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047781 | 0.047781 | 0.047781 | 0.0 | 0.22 Output | 0.00039452 | 0.00039452 | 0.00039452 | 0.0 | 0.00 Modify | 0.21321 | 0.21321 | 0.21321 | 0.0 | 0.99 Other | | 0.02957 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000.0 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68.000000 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95135 311.95135 23388.023 23388.023 -138.81875 -138.81875 2000 -8067.406 -8067.406 -8151.8257 -8151.8257 326.71273 326.71273 23373.822 23373.822 1006.0057 1006.0057 Loop time of 19.7567 on 1 procs for 1000 steps with 2000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.616 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.52 | 19.52 | 19.52 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04413 | 0.04413 | 0.04413 | 0.0 | 0.22 Output | 0.00011961 | 0.00011961 | 0.00011961 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.84 Other | | 0.02681 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139487.0 ave 139487 max 139487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139487 Ave neighs/atom = 69.743500 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8067.406 -8067.406 -8151.8257 -8151.8257 326.71273 326.71273 23373.822 23373.822 1006.0057 1006.0057 3000 -8067.6418 -8067.6418 -8151.4448 -8151.4448 324.32643 324.32643 23397.433 23397.433 -898.79563 -898.79563 Loop time of 17.8837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.917 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.679 | 17.679 | 17.679 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 0.23 Output | 0.00022729 | 0.00022729 | 0.00022729 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.79 Other | | 0.02188 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139069.0 ave 139069 max 139069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139069 Ave neighs/atom = 69.534500 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8067.6418 -8067.6418 -8151.4448 -8151.4448 324.32643 324.32643 23397.433 23397.433 -898.79563 -898.79563 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76008 338.76008 23352.221 23352.221 2803.7999 2803.7999 Loop time of 17.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.512 | 17.512 | 17.512 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 0.23 Output | 0.00012081 | 0.00012081 | 0.00012081 | 0.0 | 0.00 Modify | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.79 Other | | 0.02074 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghot: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961.0 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 69.480500 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.8772 307.8772 23387.366 23387.366 -357.97206 -357.97206 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 Loop time of 18.3056 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 0.24 Output | 8.47e-05 | 8.47e-05 | 8.47e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.82 Other | | 0.02438 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831.0 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.415500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.470035886146, Press = -840.513897568736 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 Loop time of 18.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.045 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 | 18.276 | 18.276 | 18.276 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044606 | 0.044606 | 0.044606 | 0.0 | 0.24 Output | 9.0902e-05 | 9.0902e-05 | 9.0902e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.86 Other | | 0.02404 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852.0 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.223387126309, Press = -124.029428727661 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 Loop time of 18.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.219 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 | 18.219 | 18.219 | 18.219 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 0.24 Output | 8.9287e-05 | 8.9287e-05 | 8.9287e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 0.85 Other | | 0.02338 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139130.0 ave 139130 max 139130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139130 Ave neighs/atom = 69.565000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.390570101815, Press = -11.1031875613063 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 Loop time of 18.4174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 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 | 18.194 | 18.194 | 18.194 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044051 | 0.044051 | 0.044051 | 0.0 | 0.24 Output | 8.8487e-05 | 8.8487e-05 | 8.8487e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.85 Other | | 0.02336 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138534.0 ave 138534 max 138534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138534 Ave neighs/atom = 69.267000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.712635396239, Press = -29.420204767611 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58924 317.58924 23405.161 23405.161 -2024.6313 -2024.6313 Loop time of 18.4742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.249 | 18.249 | 18.249 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044402 | 0.044402 | 0.044402 | 0.0 | 0.24 Output | 8.1092e-05 | 8.1092e-05 | 8.1092e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.82 Other | | 0.02137 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878.0 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 69.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.572037479495, Press = -18.196928964132 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93521 283.93521 23324.669 23324.669 2906.317 2906.317 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.6681 292.6681 23338.146 23338.146 2382.8267 2382.8267 Loop time of 18.079 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.313 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 | 17.858 | 17.858 | 17.858 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042636 | 0.042636 | 0.042636 | 0.0 | 0.24 Output | 0.0001005 | 0.0001005 | 0.0001005 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.86 Other | | 0.02403 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800.0 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 69.400000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.992604717662, Press = -14.6927741774189 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.6681 292.6681 23338.146 23338.146 2382.8267 2382.8267 11000 -8089.1682 -8089.1682 -8164.1947 -8164.1947 290.36016 290.36016 23352.201 23352.201 812.07406 812.07406 Loop time of 19.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049326 | 0.049326 | 0.049326 | 0.0 | 0.26 Output | 0.00010048 | 0.00010048 | 0.00010048 | 0.0 | 0.00 Modify | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.91 Other | | 0.02877 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825.0 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 69.412500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.116807428291, Press = -13.62182034466 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1682 -8089.1682 -8164.1947 -8164.1947 290.36016 290.36016 23352.201 23352.201 812.07406 812.07406 12000 -8091.1917 -8091.1917 -8168.6238 -8168.6238 299.66995 299.66995 23354.447 23354.447 706.36333 706.36333 Loop time of 19.0084 on 1 procs for 1000 steps with 2000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 0.24 Output | 0.00011087 | 0.00011087 | 0.00011087 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.88 Other | | 0.02577 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879.0 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.439500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.329080478436, Press = -10.7381978128438 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1917 -8091.1917 -8168.6238 -8168.6238 299.66995 299.66995 23354.447 23354.447 706.36333 706.36333 13000 -8087.1119 -8087.1119 -8161.2079 -8161.2079 286.75925 286.75925 23365.872 23365.872 441.90415 441.90415 Loop time of 18.9615 on 1 procs for 1000 steps with 2000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.738 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 | 18.718 | 18.718 | 18.718 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04585 | 0.04585 | 0.04585 | 0.0 | 0.24 Output | 0.00010706 | 0.00010706 | 0.00010706 | 0.0 | 0.00 Modify | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.90 Other | | 0.0273 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138411.0 ave 138411 max 138411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138411 Ave neighs/atom = 69.205500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.218996837096, Press = -8.15702030380859 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1119 -8087.1119 -8161.2079 -8161.2079 286.75925 286.75925 23365.872 23365.872 441.90415 441.90415 14000 -8089.0022 -8089.0022 -8165.2086 -8165.2086 294.92669 294.92669 23358.082 23358.082 566.71131 566.71131 Loop time of 19.0698 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050564 | 0.050564 | 0.050564 | 0.0 | 0.27 Output | 0.00011046 | 0.00011046 | 0.00011046 | 0.0 | 0.00 Modify | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.92 Other | | 0.02846 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138935.0 ave 138935 max 138935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138935 Ave neighs/atom = 69.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.285867280408, Press = -10.2957592331873 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0022 -8089.0022 -8165.2086 -8165.2086 294.92669 294.92669 23358.082 23358.082 566.71131 566.71131 15000 -8092.1655 -8092.1655 -8166.5324 -8166.5324 287.80758 287.80758 23376.427 23376.427 -788.2118 -788.2118 Loop time of 18.7551 on 1 procs for 1000 steps with 2000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.319 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 0.25 Output | 9.4883e-05 | 9.4883e-05 | 9.4883e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.91 Other | | 0.02683 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138768.0 ave 138768 max 138768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138768 Ave neighs/atom = 69.384000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.087321393355, Press = -11.8313119981527 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.1655 -8092.1655 -8166.5324 -8166.5324 287.80758 287.80758 23376.427 23376.427 -788.2118 -788.2118 16000 -8090.9318 -8090.9318 -8163.7085 -8163.7085 281.65345 281.65345 23395.607 23395.607 -2001.4326 -2001.4326 Loop time of 18.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.788 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 | 18.702 | 18.702 | 18.702 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 0.24 Output | 0.00010832 | 0.00010832 | 0.00010832 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.89 Other | | 0.02701 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138468.0 ave 138468 max 138468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138468 Ave neighs/atom = 69.234000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.171059466291, Press = -7.47082561962851 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.9318 -8090.9318 -8163.7085 -8163.7085 281.65345 281.65345 23395.607 23395.607 -2001.4326 -2001.4326 17000 -8087.6753 -8087.6753 -8164.8882 -8164.8882 298.82184 298.82184 23389.849 23389.849 -1746.8306 -1746.8306 Loop time of 18.5914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.788 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 | 18.36 | 18.36 | 18.36 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044321 | 0.044321 | 0.044321 | 0.0 | 0.24 Output | 6.8121e-05 | 6.8121e-05 | 6.8121e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.87 Other | | 0.02479 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138503.0 ave 138503 max 138503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138503 Ave neighs/atom = 69.251500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.142055347235, Press = -1.60189939005964 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8087.6753 -8087.6753 -8164.8882 -8164.8882 298.82184 298.82184 23389.849 23389.849 -1746.8306 -1746.8306 18000 -8088.4089 -8088.4089 -8164.5719 -8164.5719 294.75892 294.75892 23354.668 23354.668 1042.275 1042.275 Loop time of 19.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.756 | 18.756 | 18.756 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047568 | 0.047568 | 0.047568 | 0.0 | 0.25 Output | 8.7946e-05 | 8.7946e-05 | 8.7946e-05 | 0.0 | 0.00 Modify | 0.17221 | 0.17221 | 0.17221 | 0.0 | 0.91 Other | | 0.0279 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138553.0 ave 138553 max 138553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138553 Ave neighs/atom = 69.276500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.282737098573, Press = -2.46901316378598 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8088.4089 -8088.4089 -8164.5719 -8164.5719 294.75892 294.75892 23354.668 23354.668 1042.275 1042.275 19000 -8090.7939 -8090.7939 -8165.9838 -8165.9838 290.99288 290.99288 23349.867 23349.867 1371.1522 1371.1522 Loop time of 17.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.856 ns/day, 4.943 hours/ns, 56.200 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 | 17.584 | 17.584 | 17.584 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041011 | 0.041011 | 0.041011 | 0.0 | 0.23 Output | 6.5136e-05 | 6.5136e-05 | 6.5136e-05 | 0.0 | 0.00 Modify | 0.14616 | 0.14616 | 0.14616 | 0.0 | 0.82 Other | | 0.02212 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138730.0 ave 138730 max 138730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138730 Ave neighs/atom = 69.365000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.1277087658, Press = -1.19986457949093 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8090.7939 -8090.7939 -8165.9838 -8165.9838 290.99288 290.99288 23349.867 23349.867 1371.1522 1371.1522 20000 -8088.8003 -8088.8003 -8164.5731 -8164.5731 293.24871 293.24871 23326.337 23326.337 2433.1803 2433.1803 Loop time of 19.2484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047809 | 0.047809 | 0.047809 | 0.0 | 0.25 Output | 0.00012644 | 0.00012644 | 0.00012644 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.90 Other | | 0.0279 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138663.0 ave 138663 max 138663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138663 Ave neighs/atom = 69.331500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.169831549085, Press = -3.48903962262159 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8088.8003 -8088.8003 -8164.5731 -8164.5731 293.24871 293.24871 23326.337 23326.337 2433.1803 2433.1803 21000 -8091.4221 -8091.4221 -8167.3924 -8167.3924 294.01324 294.01324 23328.702 23328.702 2210.8039 2210.8039 Loop time of 18.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.716 | 18.716 | 18.716 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046188 | 0.046188 | 0.046188 | 0.0 | 0.24 Output | 9.7897e-05 | 9.7897e-05 | 9.7897e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.90 Other | | 0.02689 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138921.0 ave 138921 max 138921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138921 Ave neighs/atom = 69.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.025570407442, Press = -7.26709646292276 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8091.4221 -8091.4221 -8167.3924 -8167.3924 294.01324 294.01324 23328.702 23328.702 2210.8039 2210.8039 22000 -8088.8081 -8088.8081 -8164.1591 -8164.1591 291.61582 291.61582 23379.476 23379.476 -939.33701 -939.33701 Loop time of 18.9806 on 1 procs for 1000 steps with 2000 atoms Performance: 4.552 ns/day, 5.272 hours/ns, 52.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.88 Other | | 0.02708 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138788.0 ave 138788 max 138788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138788 Ave neighs/atom = 69.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.212523506812, Press = -6.03994994463977 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.8081 -8088.8081 -8164.1591 -8164.1591 291.61582 291.61582 23379.476 23379.476 -939.33701 -939.33701 23000 -8088.8326 -8088.8326 -8165.0407 -8165.0407 294.93333 294.93333 23387.124 23387.124 -1605.4713 -1605.4713 Loop time of 19.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.085 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 0.24 Output | 0.00010606 | 0.00010606 | 0.00010606 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.87 Other | | 0.02603 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138682.0 ave 138682 max 138682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138682 Ave neighs/atom = 69.341000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.240169904997, Press = -2.89697314009428 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8088.8326 -8088.8326 -8165.0407 -8165.0407 294.93333 294.93333 23387.124 23387.124 -1605.4713 -1605.4713 24000 -8092.4667 -8092.4667 -8165.8021 -8165.8021 283.81559 283.81559 23371.217 23371.217 -376.92349 -376.92349 Loop time of 19.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.445 ns/day, 5.400 hours/ns, 51.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047182 | 0.047182 | 0.047182 | 0.0 | 0.24 Output | 6.3478e-05 | 6.3478e-05 | 6.3478e-05 | 0.0 | 0.00 Modify | 0.17357 | 0.17357 | 0.17357 | 0.0 | 0.89 Other | | 0.02701 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138560.0 ave 138560 max 138560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138560 Ave neighs/atom = 69.280000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.270018048542, Press = -0.83372036920325 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8092.4667 -8092.4667 -8165.8021 -8165.8021 283.81559 283.81559 23371.217 23371.217 -376.92349 -376.92349 25000 -8087.7921 -8087.7921 -8165.4775 -8165.4775 300.65031 300.65031 23353.139 23353.139 983.88653 983.88653 Loop time of 19.3345 on 1 procs for 1000 steps with 2000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047493 | 0.047493 | 0.047493 | 0.0 | 0.25 Output | 9.175e-05 | 9.175e-05 | 9.175e-05 | 0.0 | 0.00 Modify | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.90 Other | | 0.02768 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138580.0 ave 138580 max 138580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138580 Ave neighs/atom = 69.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.245337917504, Press = 0.249308581462349 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8087.7921 -8087.7921 -8165.4775 -8165.4775 300.65031 300.65031 23353.139 23353.139 983.88653 983.88653 26000 -8091.0021 -8091.0021 -8164.085 -8164.085 282.83837 282.83837 23289.355 23289.355 5119.8459 5119.8459 Loop time of 18.3946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.364 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 | 18.169 | 18.169 | 18.169 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 0.24 Output | 6.7689e-05 | 6.7689e-05 | 6.7689e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.85 Other | | 0.02479 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138742.0 ave 138742 max 138742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138742 Ave neighs/atom = 69.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.254052569567, Press = 0.0699993730122982 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8091.0021 -8091.0021 -8164.085 -8164.085 282.83837 282.83837 23289.355 23289.355 5119.8459 5119.8459 27000 -8088.4233 -8088.4233 -8165.5768 -8165.5768 298.59201 298.59201 23326.453 23326.453 2689.0887 2689.0887 Loop time of 18.7993 on 1 procs for 1000 steps with 2000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.193 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 | 18.564 | 18.564 | 18.564 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 0.24 Output | 9.5312e-05 | 9.5312e-05 | 9.5312e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.87 Other | | 0.02608 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182.0 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 69.591000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.284005406381, Press = -3.7006032122183 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8088.4233 -8088.4233 -8165.5768 -8165.5768 298.59201 298.59201 23326.453 23326.453 2689.0887 2689.0887 28000 -8091.4592 -8091.4592 -8168.0781 -8168.0781 296.52307 296.52307 23355.971 23355.971 386.84842 386.84842 Loop time of 19.176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.506 ns/day, 5.327 hours/ns, 52.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046705 | 0.046705 | 0.046705 | 0.0 | 0.24 Output | 6.5652e-05 | 6.5652e-05 | 6.5652e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 0.89 Other | | 0.02625 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901.0 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 69.450500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.32654796756, Press = -3.05501736126523 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8091.4592 -8091.4592 -8168.0781 -8168.0781 296.52307 296.52307 23355.971 23355.971 386.84842 386.84842 29000 -8087.9421 -8087.9421 -8164.902 -8164.902 297.84286 297.84286 23367.158 23367.158 87.495296 87.495296 Loop time of 18.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.562 ns/day, 5.260 hours/ns, 52.806 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 | 18.699 | 18.699 | 18.699 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045602 | 0.045602 | 0.045602 | 0.0 | 0.24 Output | 7.4367e-05 | 7.4367e-05 | 7.4367e-05 | 0.0 | 0.00 Modify | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.88 Other | | 0.02584 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138555.0 ave 138555 max 138555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138555 Ave neighs/atom = 69.277500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.378603629133, Press = -2.36534411475896 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8087.9421 -8087.9421 -8164.902 -8164.902 297.84286 297.84286 23367.158 23367.158 87.495296 87.495296 30000 -8088.6253 -8088.6253 -8164.5911 -8164.5911 293.99572 293.99572 23363.979 23363.979 -28.592976 -28.592976 Loop time of 19.5844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.412 ns/day, 5.440 hours/ns, 51.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048138 | 0.048138 | 0.048138 | 0.0 | 0.25 Output | 9.2688e-05 | 9.2688e-05 | 9.2688e-05 | 0.0 | 0.00 Modify | 0.17702 | 0.17702 | 0.17702 | 0.0 | 0.90 Other | | 0.0271 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138735.0 ave 138735 max 138735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138735 Ave neighs/atom = 69.367500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.458392521323, Press = -0.477989784629028 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8088.6253 -8088.6253 -8164.5911 -8164.5911 293.99572 293.99572 23363.979 23363.979 -28.592976 -28.592976 31000 -8087.5977 -8087.5977 -8164.714 -8164.714 298.4478 298.4478 23349.745 23349.745 941.56146 941.56146 Loop time of 19.2383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.986 | 18.986 | 18.986 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047327 | 0.047327 | 0.047327 | 0.0 | 0.25 Output | 6.9325e-05 | 6.9325e-05 | 6.9325e-05 | 0.0 | 0.00 Modify | 0.17633 | 0.17633 | 0.17633 | 0.0 | 0.92 Other | | 0.0285 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138710.0 ave 138710 max 138710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138710 Ave neighs/atom = 69.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.570536019817, Press = -0.365005580325845 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8087.5977 -8087.5977 -8164.714 -8164.714 298.4478 298.4478 23349.745 23349.745 941.56146 941.56146 32000 -8091.5928 -8091.5928 -8165.1387 -8165.1387 284.63036 284.63036 23323.56 23323.56 2799.1151 2799.1151 Loop time of 19.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.346 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.216 | 19.216 | 19.216 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049617 | 0.049617 | 0.049617 | 0.0 | 0.25 Output | 7.3588e-05 | 7.3588e-05 | 7.3588e-05 | 0.0 | 0.00 Modify | 0.18036 | 0.18036 | 0.18036 | 0.0 | 0.93 Other | | 0.02933 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138753.0 ave 138753 max 138753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138753 Ave neighs/atom = 69.376500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.551669287488, Press = -1.27970164349628 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8091.5928 -8091.5928 -8165.1387 -8165.1387 284.63036 284.63036 23323.56 23323.56 2799.1151 2799.1151 33000 -8087.2056 -8087.2056 -8164.0599 -8164.0599 297.43404 297.43404 23335.702 23335.702 2044.4683 2044.4683 Loop time of 19.2922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.834 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.037 | 19.037 | 19.037 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049009 | 0.049009 | 0.049009 | 0.0 | 0.25 Output | 9.5701e-05 | 9.5701e-05 | 9.5701e-05 | 0.0 | 0.00 Modify | 0.17628 | 0.17628 | 0.17628 | 0.0 | 0.91 Other | | 0.02964 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138963.0 ave 138963 max 138963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138963 Ave neighs/atom = 69.481500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.532585291794, Press = -3.26881103594271 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8087.2056 -8087.2056 -8164.0599 -8164.0599 297.43404 297.43404 23335.702 23335.702 2044.4683 2044.4683 34000 -8088.0778 -8088.0778 -8163.5584 -8163.5584 292.11793 292.11793 23370.558 23370.558 42.033924 42.033924 Loop time of 19.4234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.448 ns/day, 5.395 hours/ns, 51.484 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046964 | 0.046964 | 0.046964 | 0.0 | 0.24 Output | 6.8134e-05 | 6.8134e-05 | 6.8134e-05 | 0.0 | 0.00 Modify | 0.17264 | 0.17264 | 0.17264 | 0.0 | 0.89 Other | | 0.02731 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903.0 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 69.451500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53329771439, Press = -2.79258596952902 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8088.0778 -8088.0778 -8163.5584 -8163.5584 292.11793 292.11793 23370.558 23370.558 42.033924 42.033924 35000 -8085.5845 -8085.5845 -8162.872 -8162.872 299.11049 299.11049 23384.289 23384.289 -1036.9253 -1036.9253 Loop time of 19.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.316 | 19.316 | 19.316 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047939 | 0.047939 | 0.047939 | 0.0 | 0.25 Output | 6.9721e-05 | 6.9721e-05 | 6.9721e-05 | 0.0 | 0.00 Modify | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.89 Other | | 0.02809 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138609.0 ave 138609 max 138609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138609 Ave neighs/atom = 69.304500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569767445193, Press = -1.98484224912358 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8085.5845 -8085.5845 -8162.872 -8162.872 299.11049 299.11049 23384.289 23384.289 -1036.9253 -1036.9253 36000 -8090.8543 -8090.8543 -8165.9675 -8165.9675 290.69585 290.69585 23359.944 23359.944 -51.728011 -51.728011 Loop time of 19.3163 on 1 procs for 1000 steps with 2000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.770 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047037 | 0.047037 | 0.047037 | 0.0 | 0.24 Output | 9.6212e-05 | 9.6212e-05 | 9.6212e-05 | 0.0 | 0.00 Modify | 0.17443 | 0.17443 | 0.17443 | 0.0 | 0.90 Other | | 0.02772 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138709.0 ave 138709 max 138709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138709 Ave neighs/atom = 69.354500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.620637594719, Press = -0.810020681947315 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8090.8543 -8090.8543 -8165.9675 -8165.9675 290.69585 290.69585 23359.944 23359.944 -51.728011 -51.728011 37000 -8087.9049 -8087.9049 -8163.8804 -8163.8804 294.03274 294.03274 23356.33 23356.33 673.7629 673.7629 Loop time of 19.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.977 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 | 19.362 | 19.362 | 19.362 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047998 | 0.047998 | 0.047998 | 0.0 | 0.24 Output | 6.6276e-05 | 6.6276e-05 | 6.6276e-05 | 0.0 | 0.00 Modify | 0.17827 | 0.17827 | 0.17827 | 0.0 | 0.91 Other | | 0.02823 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138658.0 ave 138658 max 138658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138658 Ave neighs/atom = 69.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.578354290712, Press = -0.852991856614534 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8087.9049 -8087.9049 -8163.8804 -8163.8804 294.03274 294.03274 23356.33 23356.33 673.7629 673.7629 38000 -8093.1605 -8093.1605 -8167.4121 -8167.4121 287.36141 287.36141 23348.119 23348.119 917.84231 917.84231 Loop time of 19.5598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.125 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04732 | 0.04732 | 0.04732 | 0.0 | 0.24 Output | 6.7732e-05 | 6.7732e-05 | 6.7732e-05 | 0.0 | 0.00 Modify | 0.17509 | 0.17509 | 0.17509 | 0.0 | 0.90 Other | | 0.02755 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138639.0 ave 138639 max 138639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138639 Ave neighs/atom = 69.319500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.567556862801, Press = -1.56742145645217 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8093.1605 -8093.1605 -8167.4121 -8167.4121 287.36141 287.36141 23348.119 23348.119 917.84231 917.84231 39000 -8087.9044 -8087.9044 -8165.0352 -8165.0352 298.50409 298.50409 23335.546 23335.546 2100.6915 2100.6915 Loop time of 19.4709 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.359 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 | 19.219 | 19.219 | 19.219 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048197 | 0.048197 | 0.048197 | 0.0 | 0.25 Output | 9.3586e-05 | 9.3586e-05 | 9.3586e-05 | 0.0 | 0.00 Modify | 0.1757 | 0.1757 | 0.1757 | 0.0 | 0.90 Other | | 0.02814 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138633.0 ave 138633 max 138633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138633 Ave neighs/atom = 69.316500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52874645329, Press = -2.26456757516127 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8087.9044 -8087.9044 -8165.0352 -8165.0352 298.50409 298.50409 23335.546 23335.546 2100.6915 2100.6915 40000 -8088.7293 -8088.7293 -8163.378 -8163.378 288.89811 288.89811 23355.178 23355.178 726.60724 726.60724 Loop time of 19.5025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.430 ns/day, 5.417 hours/ns, 51.276 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 | 19.254 | 19.254 | 19.254 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047725 | 0.047725 | 0.047725 | 0.0 | 0.24 Output | 6.8304e-05 | 6.8304e-05 | 6.8304e-05 | 0.0 | 0.00 Modify | 0.17456 | 0.17456 | 0.17456 | 0.0 | 0.90 Other | | 0.02619 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138768.0 ave 138768 max 138768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138768 Ave neighs/atom = 69.384000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.537376944184, Press = -3.77156036635831 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8088.7293 -8088.7293 -8163.378 -8163.378 288.89811 288.89811 23355.178 23355.178 726.60724 726.60724 41000 -8087.9023 -8087.9023 -8162.4952 -8162.4952 288.68226 288.68226 23385.545 23385.545 -1059.9267 -1059.9267 Loop time of 19.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047599 | 0.047599 | 0.047599 | 0.0 | 0.24 Output | 6.9371e-05 | 6.9371e-05 | 6.9371e-05 | 0.0 | 0.00 Modify | 0.17679 | 0.17679 | 0.17679 | 0.0 | 0.91 Other | | 0.02779 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138855.0 ave 138855 max 138855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138855 Ave neighs/atom = 69.427500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.632213667801, Press = -2.73700602286132 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8087.9023 -8087.9023 -8162.4952 -8162.4952 288.68226 288.68226 23385.545 23385.545 -1059.9267 -1059.9267 42000 -8089.7129 -8089.7129 -8166.4783 -8166.4783 297.08981 297.08981 23376.297 23376.297 -579.34831 -579.34831 Loop time of 17.9876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.594 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 | 17.771 | 17.771 | 17.771 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04257 | 0.04257 | 0.04257 | 0.0 | 0.24 Output | 0.00026159 | 0.00026159 | 0.00026159 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.84 Other | | 0.02296 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138673.0 ave 138673 max 138673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138673 Ave neighs/atom = 69.336500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649341591201, Press = -1.17503308365475 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8089.7129 -8089.7129 -8166.4783 -8166.4783 297.08981 297.08981 23376.297 23376.297 -579.34831 -579.34831 43000 -8088.9839 -8088.9839 -8163.9628 -8163.9628 290.17614 290.17614 23373.754 23373.754 -422.6881 -422.6881 Loop time of 18.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.108 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.925 | 17.925 | 17.925 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.23 Output | 6.0329e-05 | 6.0329e-05 | 6.0329e-05 | 0.0 | 0.00 Modify | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.85 Other | | 0.0243 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138519.0 ave 138519 max 138519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138519 Ave neighs/atom = 69.259500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.672343915979, Press = -0.988010701367648 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8088.9839 -8088.9839 -8163.9628 -8163.9628 290.17614 290.17614 23373.754 23373.754 -422.6881 -422.6881 44000 -8087.3406 -8087.3406 -8164.2644 -8164.2644 297.70293 297.70293 23365.295 23365.295 61.113237 61.113237 Loop time of 17.8544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.009 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 | 17.642 | 17.642 | 17.642 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041538 | 0.041538 | 0.041538 | 0.0 | 0.23 Output | 6.6729e-05 | 6.6729e-05 | 6.6729e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.83 Other | | 0.02255 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138685.0 ave 138685 max 138685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138685 Ave neighs/atom = 69.342500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641345468825, Press = -0.264633645092475 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8087.3406 -8087.3406 -8164.2644 -8164.2644 297.70293 297.70293 23365.295 23365.295 61.113237 61.113237 45000 -8089.8355 -8089.8355 -8164.6676 -8164.6676 289.60802 289.60802 23355.892 23355.892 288.2504 288.2504 Loop time of 17.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.811 ns/day, 4.988 hours/ns, 55.685 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 | 17.742 | 17.742 | 17.742 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042075 | 0.042075 | 0.042075 | 0.0 | 0.23 Output | 5.7619e-05 | 5.7619e-05 | 5.7619e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.84 Other | | 0.02314 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138733.0 ave 138733 max 138733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138733 Ave neighs/atom = 69.366500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.627446693387, Press = -0.646438902180819 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8089.8355 -8089.8355 -8164.6676 -8164.6676 289.60802 289.60802 23355.892 23355.892 288.2504 288.2504 46000 -8088.2281 -8088.2281 -8164.2819 -8164.2819 294.33616 294.33616 23325.637 23325.637 2975.6379 2975.6379 Loop time of 18.1245 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.174 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 | 17.905 | 17.905 | 17.905 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042998 | 0.042998 | 0.042998 | 0.0 | 0.24 Output | 0.00014803 | 0.00014803 | 0.00014803 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.85 Other | | 0.02356 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811.0 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 69.405500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588892521419, Press = -0.553438405330366 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8088.2281 -8088.2281 -8164.2819 -8164.2819 294.33616 294.33616 23325.637 23325.637 2975.6379 2975.6379 47000 -8092.8392 -8092.8392 -8166.9505 -8166.9505 286.81814 286.81814 23334.765 23334.765 1806.981 1806.981 Loop time of 18.3745 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.145 | 18.145 | 18.145 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04468 | 0.04468 | 0.04468 | 0.0 | 0.24 Output | 9.9396e-05 | 9.9396e-05 | 9.9396e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.87 Other | | 0.02445 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914.0 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 69.457000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.579345570553, Press = -2.16402544871997 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8092.8392 -8092.8392 -8166.9505 -8166.9505 286.81814 286.81814 23334.765 23334.765 1806.981 1806.981 48000 -8086.2769 -8086.2769 -8163.0917 -8163.0917 297.28114 297.28114 23362.181 23362.181 418.47488 418.47488 Loop time of 18.5858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.35 | 18.35 | 18.35 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 0.25 Output | 0.00010386 | 0.00010386 | 0.00010386 | 0.0 | 0.00 Modify | 0.1638 | 0.1638 | 0.1638 | 0.0 | 0.88 Other | | 0.0256 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786.0 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.592408499418, Press = -2.50106447737817 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8086.2769 -8086.2769 -8163.0917 -8163.0917 297.28114 297.28114 23362.181 23362.181 418.47488 418.47488 49000 -8088.9647 -8088.9647 -8165.8449 -8165.8449 297.5346 297.5346 23369.75 23369.75 -425.6462 -425.6462 Loop time of 18.6597 on 1 procs for 1000 steps with 2000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.24 Output | 9.5362e-05 | 9.5362e-05 | 9.5362e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.87 Other | | 0.02599 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138733.0 ave 138733 max 138733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138733 Ave neighs/atom = 69.366500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66526058007, Press = -0.983771756208733 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8088.9647 -8088.9647 -8165.8449 -8165.8449 297.5346 297.5346 23369.75 23369.75 -425.6462 -425.6462 50000 -8086.4429 -8086.4429 -8163.0782 -8163.0782 296.58633 296.58633 23384.715 23384.715 -1187.294 -1187.294 Loop time of 17.8675 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.967 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 | 17.653 | 17.653 | 17.653 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04157 | 0.04157 | 0.04157 | 0.0 | 0.23 Output | 6.5854e-05 | 6.5854e-05 | 6.5854e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.84 Other | | 0.02278 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138646.0 ave 138646 max 138646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138646 Ave neighs/atom = 69.323000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.697900582944, Press = -1.09394273899397 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8086.4429 -8086.4429 -8163.0782 -8163.0782 296.58633 296.58633 23384.715 23384.715 -1187.294 -1187.294 51000 -8089.0904 -8089.0904 -8165.8162 -8165.8162 296.93655 296.93655 23371.675 23371.675 -553.6966 -553.6966 Loop time of 17.8458 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.957 hours/ns, 56.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.63 | 17.63 | 17.63 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042022 | 0.042022 | 0.042022 | 0.0 | 0.24 Output | 0.00010141 | 0.00010141 | 0.00010141 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.84 Other | | 0.0233 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138585.0 ave 138585 max 138585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138585 Ave neighs/atom = 69.292500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762560465177, Press = -0.732689163199007 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8089.0904 -8089.0904 -8165.8162 -8165.8162 296.93655 296.93655 23371.675 23371.675 -553.6966 -553.6966 52000 -8087.1331 -8087.1331 -8162.421 -8162.421 291.37196 291.37196 23360.359 23360.359 570.76627 570.76627 Loop time of 17.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.945 hours/ns, 56.175 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 | 17.588 | 17.588 | 17.588 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041688 | 0.041688 | 0.041688 | 0.0 | 0.23 Output | 9.3858e-05 | 9.3858e-05 | 9.3858e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.84 Other | | 0.0227 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138577.0 ave 138577 max 138577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138577 Ave neighs/atom = 69.288500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782354291138, Press = 0.17375262065288 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8087.1331 -8087.1331 -8162.421 -8162.421 291.37196 291.37196 23360.359 23360.359 570.76627 570.76627 53000 -8087.194 -8087.194 -8162.4578 -8162.4578 291.27868 291.27868 23337.588 23337.588 1901.2829 1901.2829 Loop time of 17.7452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.353 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 | 17.532 | 17.532 | 17.532 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041594 | 0.041594 | 0.041594 | 0.0 | 0.23 Output | 0.00015756 | 0.00015756 | 0.00015756 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.84 Other | | 0.02253 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138789.0 ave 138789 max 138789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138789 Ave neighs/atom = 69.394500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799840313375, Press = 0.414580146630489 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8087.194 -8087.194 -8162.4578 -8162.4578 291.27868 291.27868 23337.588 23337.588 1901.2829 1901.2829 54000 -8089.5349 -8089.5349 -8166.0752 -8166.0752 296.2189 296.2189 23320.168 23320.168 3270.3453 3270.3453 Loop time of 17.7498 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.339 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 | 17.538 | 17.538 | 17.538 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04163 | 0.04163 | 0.04163 | 0.0 | 0.23 Output | 8.1711e-05 | 8.1711e-05 | 8.1711e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.83 Other | | 0.02215 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862.0 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 69.431000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79155794134, Press = -0.948888405830221 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8089.5349 -8089.5349 -8166.0752 -8166.0752 296.2189 296.2189 23320.168 23320.168 3270.3453 3270.3453 55000 -8088.655 -8088.655 -8163.8012 -8163.8012 290.82379 290.82379 23344.768 23344.768 1988.1951 1988.1951 Loop time of 17.6795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.563 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 | 17.469 | 17.469 | 17.469 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.23 Output | 8.6361e-05 | 8.6361e-05 | 8.6361e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.83 Other | | 0.02242 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138738.0 ave 138738 max 138738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138738 Ave neighs/atom = 69.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775932490183, Press = -1.68087089477721 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8088.655 -8088.655 -8163.8012 -8163.8012 290.82379 290.82379 23344.768 23344.768 1988.1951 1988.1951 56000 -8090.8756 -8090.8756 -8165.9183 -8165.9183 290.42286 290.42286 23367.151 23367.151 -123.23703 -123.23703 Loop time of 17.674 on 1 procs for 1000 steps with 2000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.463 | 17.463 | 17.463 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041421 | 0.041421 | 0.041421 | 0.0 | 0.23 Output | 6.2667e-05 | 6.2667e-05 | 6.2667e-05 | 0.0 | 0.00 Modify | 0.14747 | 0.14747 | 0.14747 | 0.0 | 0.83 Other | | 0.02245 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138765.0 ave 138765 max 138765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138765 Ave neighs/atom = 69.382500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77141212283, Press = -1.77138796257796 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8090.8756 -8090.8756 -8165.9183 -8165.9183 290.42286 290.42286 23367.151 23367.151 -123.23703 -123.23703 57000 -8087.4848 -8087.4848 -8164.0088 -8164.0088 296.15572 296.15572 23382.461 23382.461 -1006.9121 -1006.9121 Loop time of 17.5974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.827 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 | 17.389 | 17.389 | 17.389 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040827 | 0.040827 | 0.040827 | 0.0 | 0.23 Output | 8.4502e-05 | 8.4502e-05 | 8.4502e-05 | 0.0 | 0.00 Modify | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.83 Other | | 0.02185 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138585.0 ave 138585 max 138585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138585 Ave neighs/atom = 69.292500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818788464474, Press = -1.61354128260006 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rankvg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8101.2332 -8101.2332 -8170.1009 -8170.1009 266.52508 266.52508 23320.346 23320.346 2362.2808 2362.2808 58000 -8099.8818 -8099.8818 -8171.3854 -8171.3854 276.7266 276.7266 23330.308 23330.308 1726.1851 1726.1851 Loop time of 18.4683 on 1 procs for 1000 steps with 2000 atoms Performance: 4.678 ns/day, 5.130 hours/ns, 54.147 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 | 18.233 | 18.233 | 18.233 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 0.25 Output | 0.00015802 | 0.00015802 | 0.00015802 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.89 Other | | 0.02461 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138553.0 ave 138553 max 138553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138553 Ave neighs/atom = 69.276500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493298727866, Press = 0.67468886991826 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8099.8818 -8099.8818 -8171.3854 -8171.3854 276.7266 276.7266 23330.308 23330.308 1726.1851 1726.1851 59000 -8100.7536 -8100.7536 -8169.612 -8169.612 266.48908 266.48908 23335.3 23335.3 1278.6626 1278.6626 Loop time of 18.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 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 | 17.804 | 17.804 | 17.804 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 0.24 Output | 8.6306e-05 | 8.6306e-05 | 8.6306e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.86 Other | | 0.02336 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138442.0 ave 138442 max 138442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138442 Ave neighs/atom = 69.221000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452011472208, Press = 1.46301497624398 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8100.7536 -8100.7536 -8169.612 -8169.612 266.48908 266.48908 23335.3 23335.3 1278.6626 1278.6626 60000 -8099.8803 -8099.8803 -8171.6033 -8171.6033 277.57541 277.57541 23353.75 23353.75 201.01967 201.01967 Loop time of 17.7628 on 1 procs for 1000 steps with 2000 atoms Performance: 4.864 ns/day, 4.934 hours/ns, 56.298 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 | 17.548 | 17.548 | 17.548 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 0.24 Output | 8.6614e-05 | 8.6614e-05 | 8.6614e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.84 Other | | 0.02286 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138545.0 ave 138545 max 138545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138545 Ave neighs/atom = 69.272500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427667261758, Press = 0.783694832718182 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8099.8803 -8099.8803 -8171.6033 -8171.6033 277.57541 277.57541 23353.75 23353.75 201.01967 201.01967 61000 -8101.4678 -8101.4678 -8170.5405 -8170.5405 267.31881 267.31881 23357.201 23357.201 -106.35334 -106.35334 Loop time of 17.7401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.369 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 | 17.528 | 17.528 | 17.528 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04188 | 0.04188 | 0.04188 | 0.0 | 0.24 Output | 7.906e-05 | 7.906e-05 | 7.906e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.84 Other | | 0.0224 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138360.0 ave 138360 max 138360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138360 Ave neighs/atom = 69.180000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377669078102, Press = 0.733200616524185 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8101.4678 -8101.4678 -8170.5405 -8170.5405 267.31881 267.31881 23357.201 23357.201 -106.35334 -106.35334 62000 -8101.4599 -8101.4599 -8172.5749 -8172.5749 275.22251 275.22251 23365.14 23365.14 -1127.2348 -1127.2348 Loop time of 17.8951 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.881 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 | 17.674 | 17.674 | 17.674 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.24 Output | 5.1343e-05 | 5.1343e-05 | 5.1343e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.86 Other | | 0.0241 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138391.0 ave 138391 max 138391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138391 Ave neighs/atom = 69.195500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36397905222, Press = 0.125137460424371 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8101.4599 -8101.4599 -8172.5749 -8172.5749 275.22251 275.22251 23365.14 23365.14 -1127.2348 -1127.2348 63000 -8098.4722 -8098.4722 -8169.6911 -8169.6911 275.62459 275.62459 23353.506 23353.506 112.94145 112.94145 Loop time of 17.867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.644 | 17.644 | 17.644 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.24 Output | 5.3269e-05 | 5.3269e-05 | 5.3269e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.87 Other | | 0.02551 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138208.0 ave 138208 max 138208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138208 Ave neighs/atom = 69.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375088076236, Press = -0.0853371284613119 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8098.4722 -8098.4722 -8169.6911 -8169.6911 275.62459 275.62459 23353.506 23353.506 112.94145 112.94145 64000 -8098.8854 -8098.8854 -8169.6577 -8169.6577 273.89604 273.89604 23334.172 23334.172 1536.1579 1536.1579 Loop time of 17.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.006 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 | 17.639 | 17.639 | 17.639 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042495 | 0.042495 | 0.042495 | 0.0 | 0.24 Output | 8.5381e-05 | 8.5381e-05 | 8.5381e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.85 Other | | 0.02269 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138473.0 ave 138473 max 138473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138473 Ave neighs/atom = 69.236500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385236493697, Press = -0.41120354277098 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8098.8854 -8098.8854 -8169.6577 -8169.6577 273.89604 273.89604 23334.172 23334.172 1536.1579 1536.1579 65000 -8097.7533 -8097.7533 -8170.1634 -8170.1634 280.23446 280.23446 23319.157 23319.157 2294.3725 2294.3725 Loop time of 17.9491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.713 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 | 17.73 | 17.73 | 17.73 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042832 | 0.042832 | 0.042832 | 0.0 | 0.24 Output | 5.2874e-05 | 5.2874e-05 | 5.2874e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.85 Other | | 0.02364 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138570.0 ave 138570 max 138570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138570 Ave neighs/atom = 69.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416677750196, Press = 0.233168884333367 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8097.7533 -8097.7533 -8170.1634 -8170.1634 280.23446 280.23446 23319.157 23319.157 2294.3725 2294.3725 66000 -8098.5337 -8098.5337 -8170.3735 -8170.3735 278.02734 278.02734 23329.251 23329.251 1686.7817 1686.7817 Loop time of 18.2791 on 1 procs for 1000 steps with 2000 atoms Performance: 4.727 ns/day, 5.078 hours/ns, 54.707 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 | 18.049 | 18.049 | 18.049 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044882 | 0.044882 | 0.044882 | 0.0 | 0.25 Output | 5.8123e-05 | 5.8123e-05 | 5.8123e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.88 Other | | 0.02453 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138709.0 ave 138709 max 138709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138709 Ave neighs/atom = 69.354500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389830715211, Press = 0.181704183014653 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8098.5337 -8098.5337 -8170.3735 -8170.3735 278.02734 278.02734 23329.251 23329.251 1686.7817 1686.7817 67000 -8103.3109 -8103.3109 -8170.0648 -8170.0648 258.34448 258.34448 23314.075 23314.075 2377.3971 2377.3971 Loop time of 18.2298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.855 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 | 18.002 | 18.002 | 18.002 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 0.24 Output | 8.1782e-05 | 8.1782e-05 | 8.1782e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.87 Other | | 0.0244 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138641.0 ave 138641 max 138641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138641 Ave neighs/atom = 69.320500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362128301149, Press = 0.901377790738816 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8103.3109 -8103.3109 -8170.0648 -8170.0648 258.34448 258.34448 23314.075 23314.075 2377.3971 2377.3971 68000 -8098.8024 -8098.8024 -8170.1514 -8170.1514 276.12804 276.12804 23349.956 23349.956 259.49013 259.49013 Loop time of 17.8081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.154 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 | 17.593 | 17.593 | 17.593 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.24 Output | 6.4599e-05 | 6.4599e-05 | 6.4599e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.84 Other | | 0.02304 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138685.0 ave 138685 max 138685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138685 Ave neighs/atom = 69.342500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326710774251, Press = 1.65314896466424 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8098.8024 -8098.8024 -8170.1514 -8170.1514 276.12804 276.12804 23349.956 23349.956 259.49013 259.49013 69000 -8103.357 -8103.357 -8173.9638 -8173.9638 273.25589 273.25589 23390.836 23390.836 -2903.6406 -2903.6406 Loop time of 17.8541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.959 hours/ns, 56.009 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 | 17.637 | 17.637 | 17.637 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042494 | 0.042494 | 0.042494 | 0.0 | 0.24 Output | 6.3388e-05 | 6.3388e-05 | 6.3388e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.85 Other | | 0.02327 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138490.0 ave 138490 max 138490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138490 Ave neighs/atom = 69.245000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294525329776, Press = 1.7645802639309 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8103.357 -8103.357 -8173.9638 -8173.9638 273.25589 273.25589 23390.836 23390.836 -2903.6406 -2903.6406 70000 -8098.3906 -8098.3906 -8172.306 -8172.306 286.06047 286.06047 23388.472 23388.472 -2216.1075 -2216.1075 Loop time of 17.7109 on 1 procs for 1000 steps with 2000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.462 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 | 17.498 | 17.498 | 17.498 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042001 | 0.042001 | 0.042001 | 0.0 | 0.24 Output | 5.7495e-05 | 5.7495e-05 | 5.7495e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.84 Other | | 0.02273 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138105.0 ave 138105 max 138105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138105 Ave neighs/atom = 69.052500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.276564225163, Press = 0.562156617382583 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8098.3906 -8098.3906 -8172.306 -8172.306 286.06047 286.06047 23388.472 23388.472 -2216.1075 -2216.1075 71000 -8102.0362 -8102.0362 -8168.9259 -8168.9259 258.87011 258.87011 23366.153 23366.153 -872.46913 -872.46913 Loop time of 17.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.941 hours/ns, 56.224 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 | 17.572 | 17.572 | 17.572 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 0.24 Output | 5.5384e-05 | 5.5384e-05 | 5.5384e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.84 Other | | 0.02256 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138099.0 ave 138099 max 138099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138099 Ave neighs/atom = 69.049500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.267169124935, Press = 0.291096825800307 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8102.0362 -8102.0362 -8168.9259 -8168.9259 258.87011 258.87011 23366.153 23366.153 -872.46913 -872.46913 72000 -8099.6412 -8099.6412 -8170.4701 -8170.4701 274.11506 274.11506 23350.174 23350.174 191.46421 191.46421 Loop time of 17.7855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.226 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 | 17.571 | 17.571 | 17.571 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0 | 0.00 Comm | 0.04174 | 0.04174 | 0.04174 | 0.0 | 0.24 Output | 5.8928e-05 | 5.8928e-05 | 5.8928e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.85 Other | | 0.02338 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138595.0 ave 138595 max 138595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138595 Ave neighs/atom = 69.297500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852431404256, Press = -0.727060664664203 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8092.2405 -8092.2405 -8167.5091 -8167.5091 291.29729 291.29729 23367.646 23367.646 -453.20981 -453.20981 73000 -8089.6407 -8089.6407 -8164.8727 -8164.8727 291.15546 291.15546 23362.543 23362.543 -55.176797 -55.176797 Loop time of 17.7512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.334 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 | 17.534 | 17.534 | 17.534 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042342 | 0.042342 | 0.042342 | 0.0 | 0.24 Output | 8.1953e-05 | 8.1953e-05 | 8.1953e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.85 Other | | 0.02336 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138549.0 ave 138549 max 138549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138549 Ave neighs/atom = 69.274500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862736680112, Press = -0.666785313128198 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8089.6407 -8089.6407 -8164.8727 -8164.8727 291.15546 291.15546 23362.543 23362.543 -55.176797 -55.176797 74000 -8090.9404 -8090.9404 -8164.6578 -8164.6578 285.29381 285.29381 23362.113 23362.113 420.68072 420.68072 Loop time of 17.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.782 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 | 17.402 | 17.402 | 17.402 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040876 | 0.040876 | 0.040876 | 0.0 | 0.23 Output | 6.458e-05 | 6.458e-05 | 6.458e-05 | 0.0 | 0.00 Modify | 0.14598 | 0.14598 | 0.14598 | 0.0 | 0.83 Other | | 0.02222 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138646.0 ave 138646 max 138646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138646 Ave neighs/atom = 69.323000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895420500075, Press = -0.39166949421635 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8090.9404 -8090.9404 -8164.6578 -8164.6578 285.29381 285.29381 23362.113 23362.113 420.68072 420.68072 75000 -8083.6282 -8083.6282 -8162.405 -8162.405 304.87436 304.87436 23343.646 23343.646 1610.5036 1610.5036 Loop time of 17.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.924 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 | 17.361 | 17.361 | 17.361 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040912 | 0.040912 | 0.040912 | 0.0 | 0.23 Output | 5.7205e-05 | 5.7205e-05 | 5.7205e-05 | 0.0 | 0.00 Modify | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.82 Other | | 0.0215 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138605.0 ave 138605 max 138605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138605 Ave neighs/atom = 69.302500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92995888974, Press = 0.204874118699886 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8083.6282 -8083.6282 -8162.405 -8162.405 304.87436 304.87436 23343.646 23343.646 1610.5036 1610.5036 76000 -8089.7649 -8089.7649 -8166.1766 -8166.1766 295.72122 295.72122 23323.72 23323.72 2954.3915 2954.3915 Loop time of 17.4955 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.157 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 | 17.292 | 17.292 | 17.292 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040345 | 0.040345 | 0.040345 | 0.0 | 0.23 Output | 0.00018237 | 0.00018237 | 0.00018237 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.81 Other | | 0.02095 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138808.0 ave 138808 max 138808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138808 Ave neighs/atom = 69.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940442372882, Press = -0.258907653042008 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8089.7649 -8089.7649 -8166.1766 -8166.1766 295.72122 295.72122 23323.72 23323.72 2954.3915 2954.3915 77000 -8089.5774 -8089.5774 -8165.3841 -8165.3841 293.37987 293.37987 23328.515 23328.515 2569.3661 2569.3661 Loop time of 17.5002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.23 Output | 6.324e-05 | 6.324e-05 | 6.324e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.81 Other | | 0.02075 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138748.0 ave 138748 max 138748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138748 Ave neighs/atom = 69.374000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947639505744, Press = -0.929770954611825 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.5774 -8089.5774 -8165.3841 -8165.3841 293.37987 293.37987 23328.515 23328.515 2569.3661 2569.3661 78000 -8091.4088 -8091.4088 -8164.7528 -8164.7528 283.84877 283.84877 23344.983 23344.983 1323.5171 1323.5171 Loop time of 17.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.119 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 | 17.303 | 17.303 | 17.303 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 0.23 Output | 6.4753e-05 | 6.4753e-05 | 6.4753e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869.0 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 69.434500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902629905808, Press = -1.20113480842559 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8091.4088 -8091.4088 -8164.7528 -8164.7528 283.84877 283.84877 23344.983 23344.983 1323.5171 1323.5171 79000 -8086.9101 -8086.9101 -8165.4578 -8165.4578 303.98769 303.98769 23379.235 23379.235 -541.81783 -541.81783 Loop time of 17.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.053 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040097 | 0.040097 | 0.040097 | 0.0 | 0.23 Output | 9.236e-05 | 9.236e-05 | 9.236e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.81 Other | | 0.02104 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791.0 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 69.395500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903899548983, Press = -1.07751436681088 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8086.9101 -8086.9101 -8165.4578 -8165.4578 303.98769 303.98769 23379.235 23379.235 -541.81783 -541.81783 80000 -8087.97 -8087.97 -8162.4052 -8162.4052 288.07209 288.07209 23393.644 23393.644 -1657.4409 -1657.4409 Loop time of 17.5581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.954 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.349 | 17.349 | 17.349 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 0.23 Output | 7.0398e-05 | 7.0398e-05 | 7.0398e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.83 Other | | 0.02204 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138484.0 ave 138484 max 138484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138484 Ave neighs/atom = 69.242000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911739055772, Press = -0.767305636303065 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8087.97 -8087.97 -8162.4052 -8162.4052 288.07209 288.07209 23393.644 23393.644 -1657.4409 -1657.4409 81000 -8088.7983 -8088.7983 -8166.1196 -8166.1196 299.24145 299.24145 23393.782 23393.782 -1899.2402 -1899.2402 Loop time of 17.4646 on 1 procs for 1000 steps with 2000 atoms Performance: 4.947 ns/day, 4.851 hours/ns, 57.259 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 | 17.261 | 17.261 | 17.261 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040483 | 0.040483 | 0.040483 | 0.0 | 0.23 Output | 0.0001798 | 0.0001798 | 0.0001798 | 0.0 | 0.00 Modify | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.82 Other | | 0.02096 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138600.0 ave 138600 max 138600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138600 Ave neighs/atom = 69.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912848899444, Press = -0.357171519987324 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8088.7983 -8088.7983 -8166.1196 -8166.1196 299.24145 299.24145 23393.782 23393.782 -1899.2402 -1899.2402 82000 -8089.4856 3 -8160.873 311.74557 311.74557 23379.834 23379.834 -414.86036 -414.86036 Loop time of 17.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.869 hours/ns, 57.055 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.23 Output | 7.4033e-05 | 7.4033e-05 | 7.4033e-05 | 0.0 | 0.00 Modify | 0.14323 | 0.14323 | 0.14323 | 0.0 | 0.82 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806.0 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 69.403000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750161745678, Press = -1.16593729319066 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8080.3207 -8080.3207 -8160.873 -8160.873 311.74557 311.74557 23379.834 23379.834 -414.86036 -414.86036 83000 -8074.2397 -8074.2397 -8157.6821 -8157.6821 322.93059 322.93059 23371.889 23371.889 513.42482 513.42482 Loop time of 17.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.101 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04059 | 0.04059 | 0.04059 | 0.0 | 0.23 Output | 5.6151e-05 | 5.6151e-05 | 5.6151e-05 | 0.0 | 0.00 Modify | 0.14295 | 0.14295 | 0.14295 | 0.0 | 0.82 Other | | 0.02078 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138734.0 ave 138734 max 138734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138734 Ave neighs/atom = 69.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758543659335, Press = -1.32953863310752 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8074.2397 -8074.2397 -8157.6821 -8157.6821 322.93059 322.93059 23371.889 23371.889 513.42482 513.42482 84000 -8078.464 -8078.464 -8158.6793 -8158.6793 310.44152 310.44152 23392.774 23392.774 -1201.5629 -1201.5629 Loop time of 17.5321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.038 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 | 17.328 | 17.328 | 17.328 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.23 Output | 8.9973e-05 | 8.9973e-05 | 8.9973e-05 | 0.0 | 0.00 Modify | 0.14287 | 0.14287 | 0.14287 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049.0 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 69.524500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796858308058, Press = -1.96373091588736 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8078.464 -8078.464 -8158.6793 -8158.6793 310.44152 310.44152 23392.774 23392.774 -1201.5629 -1201.5629 85000 -8077.6078 -8077.6078 -8159.1508 -8159.1508 315.57956 315.57956 23398.743 23398.743 -1491.8532 -1491.8532 Loop time of 17.531 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 0.23 Output | 5.4446e-05 | 5.4446e-05 | 5.4446e-05 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.82 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138762.0 ave 138762 max 138762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138762 Ave neighs/atom = 69.381000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.797769217531, Press = -0.365462371965464 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8077.6078 -8077.6078 -8159.1508 -8159.1508 315.57956 315.57956 23398.743 23398.743 -1491.8532 -1491.8532 86000 -8081.0906 -8081.0906 -8159.7174 -8159.7174 304.29378 304.29378 23332.705 23332.705 3086.2438 3086.2438 Loop time of 17.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 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 | 17.314 | 17.314 | 17.314 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040531 | 0.040531 | 0.040531 | 0.0 | 0.23 Output | 6.2632e-05 | 6.2632e-05 | 6.2632e-05 | 0.0 | 0.00 Modify | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.82 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138702.0 ave 138702 max 138702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138702 Ave neighs/atom = 69.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782417894347, Press = -0.791169244112858 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8081.0906 -8081.0906 -8159.7174 -8159.7174 304.29378 304.29378 23332.705 23332.705 3086.2438 3086.2438 87000 -8075.9595 -8075.9595 -8157.1514 -8157.1514 314.22115 314.22115 23376.969 23376.969 -54.276677 -54.276677 Loop time of 17.5511 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.343 | 17.343 | 17.343 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040906 | 0.040906 | 0.040906 | 0.0 | 0.23 Output | 8.8718e-05 | 8.8718e-05 | 8.8718e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.83 Other | | 0.02175 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034.0 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 69.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.761769334929, Press = -2.2420502245728 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8075.9595 -8075.9595 -8157.1514 -8157.1514 314.22115 314.22115 23376.969 23376.969 -54.276677 -54.276677 88000 -8080.9995 -8080.9995 -8160.3137 -8160.3137 306.95412 306.95412 23396.669 23396.669 -1480.1253 -1480.1253 Loop time of 17.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.362 | 17.362 | 17.362 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 0.23 Output | 0.00016424 | 0.00016424 | 0.00016424 | 0.0 | 0.00 Modify | 0.1449 | 0.1449 | 0.1449 | 0.0 | 0.82 Other | | 0.02223 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138920.0 ave 138920 max 138920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138920 Ave neighs/atom = 69.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.753882517872, Press = -1.06447916938146 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8080.9995 -8080.9995 -8160.3137 -8160.3137 306.95412 306.95412 23396.669 23396.669 -1480.1253 -1480.1253 89000 -8077.7873 -8077.7873 -8159.9196 -8159.9196 317.86069 317.86069 23383.015 23383.015 -544.91329 -544.91329 Loop time of 17.6096 on 1 procs for 1000 steps with 2000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.787 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 | 17.4 | 17.4 | 17.4 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 0.23 Output | 8.6257e-05 | 8.6257e-05 | 8.6257e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.83 Other | | 0.02247 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792.0 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762341981578, Press = -0.804170446521976 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8077.7873 -8077.7873 -8159.9196 -8159.9196 317.86069 317.86069 23383.015 23383.015 -544.91329 -544.91329 90000 -8079.5589 -8079.5589 -8159.536 -8159.536 309.51954 309.51954 23361.152 23361.152 961.32475 961.32475 Loop time of 17.6309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.900 ns/day, 4.897 hours/ns, 56.719 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 | 17.419 | 17.419 | 17.419 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 0.24 Output | 8.9345e-05 | 8.9345e-05 | 8.9345e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.84 Other | | 0.02279 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138826.0 ave 138826 max 138826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138826 Ave neighs/atom = 69.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735352316953, Press = -1.27899410828578 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8079.5589 -8079.5589 -8159.536 -8159.536 309.51954 309.51954 23361.152 23361.152 961.32475 961.32475 91000 -8079.7207 -8079.7207 -8159.9452 -8159.9452 310.47703 310.47703 23389.117 23389.117 -1354.5176 -1354.5176 Loop time of 17.5477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.988 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 | 17.342 | 17.342 | 17.342 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040688 | 0.040688 | 0.040688 | 0.0 | 0.23 Output | 0.00019433 | 0.00019433 | 0.00019433 | 0.0 | 0.00 Modify | 0.143 | 0.143 | 0.143 | 0.0 | 0.81 Other | | 0.02151 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138972.0 ave 138972 max 138972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138972 Ave neighs/atom = 69.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731841960843, Press = -1.71333608852324 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8079.7207 -8079.7207 -8159.9452 -8159.9452 310.47703 310.47703 23389.117 23389.117 -1354.5176 -1354.5176 92000 -8075.4542 -8075.4542 -8157.8956 -8157.8956 319.05669 319.05669 23432.028 23432.028 -3710.2525 -3710.2525 Loop time of 17.5487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.984 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 | 17.342 | 17.342 | 17.342 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040768 | 0.040768 | 0.040768 | 0.0 | 0.23 Output | 8.1468e-05 | 8.1468e-05 | 8.1468e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.82 Other | | 0.02204 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792.0 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719196142359, Press = -0.0397226379137636 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8075.4542 -8075.4542 -8157.8956 -8157.8956 319.05669 319.05669 23432.028 23432.028 -3710.2525 -3710.2525 93000 -8080.4454 -8080.4454 -8159.9935 -8159.9935 307.85936 307.85936 23345.131 23345.131 1855.8715 1855.8715 Loop time of 17.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040909 | 0.040909 | 0.040909 | 0.0 | 0.23 Output | 9.3448e-05 | 9.3448e-05 | 9.3448e-05 | 0.0 | 0.00 Modify | 0.14469 | 0.14469 | 0.14469 | 0.0 | 0.82 Other | | 0.02229 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138712.0 ave 138712 max 138712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138712 Ave neighs/atom = 69.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703154471464, Press = -0.27844111398885 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8080.4454 -8080.4454 -8159.9935 -8159.9935 307.85936 307.85936 23345.131 23345.131 1855.8715 1855.8715 94000 -8077.1607 -8077.1607 -8159.2359 -8159.2359 317.63944 317.63944 23379.58 23379.58 -81.750084 -81.750084 Loop time of 17.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.985 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 | 17.342 | 17.342 | 17.342 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040646 | 0.040646 | 0.040646 | 0.0 | 0.23 Output | 0.0002047 | 0.0002047 | 0.0002047 | 0.0 | 0.00 Modify | 0.14359 | 0.14359 | 0.14359 | 0.0 | 0.82 Other | | 0.02178 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900.0 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 69.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688952430842, Press = -1.33400525656787 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8077.1607 -8077.1607 -8159.2359 -8159.2359 317.63944 317.63944 23379.58 23379.58 -81.750084 -81.750084 95000 -8079.6135 -8079.6135 -8157.739 -8157.739 302.3539 302.3539 23389.989 23389.989 -701.31991 -701.31991 Loop time of 17.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.949 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 | 17.353 | 17.353 | 17.353 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 0.23 Output | 8.7757e-05 | 8.7757e-05 | 8.7757e-05 | 0.0 | 0.00 Modify | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.82 Other | | 0.02184 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138947.0 ave 138947 max 138947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138947 Ave neighs/atom = 69.473500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.682225259852, Press = -1.04450016112064 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8079.6135 -8079.6135 -8157.739 -8157.739 302.3539 302.3539 23389.989 23389.989 -701.31991 -701.31991 96000 -8077.3523 -8077.3523 -8158.6604 -8158.6604 314.67085 314.67085 23357.032 23357.032 1666.7886 1666.7886 Loop time of 17.5448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.874 hours/ns, 56.997 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 | 17.337 | 17.337 | 17.337 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040709 | 0.040709 | 0.040709 | 0.0 | 0.23 Output | 8.8748e-05 | 8.8748e-05 | 8.8748e-05 | 0.0 | 0.00 Modify | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.82 Other | | 0.02225 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817.0 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.408500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.714079158147, Press = -0.881417407138451 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8077.3523 -8077.3523 -8158.6604 -8158.6604 314.67085 314.67085 23357.032 23357.032 1666.7886 1666.7886 97000 -8079.2308 -8079.2308 -8160.5471 -8160.5471 314.70224 314.70224 23392.614 23392.614 -1145.2404 -1145.2404 Loop time of 17.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.904 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 | 17.366 | 17.366 | 17.366 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040939 | 0.040939 | 0.040939 | 0.0 | 0.23 Output | 8.7991e-05 | 8.7991e-05 | 8.7991e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.82 Other | | 0.0221 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138807.0 ave 138807 max 138807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138807 Ave neighs/atom = 69.403500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735204477183, Press = -1.49400803838022 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8079.2308 -8079.2308 -8160.5471 -8160.5471 314.70224 314.70224 23392.614 23392.614 -1145.2404 -1145.2404 98000 -8076.3838 -8076.3838 -8157.3752 -8157.3752 313.44505 313.44505 23396.748 23396.748 -1000.0314 -1000.0314 Loop time of 17.5466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.991 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 | 17.341 | 17.341 | 17.341 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 0.23 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.14318 | 0.14318 | 0.14318 | 0.0 | 0.82 Other | | 0.02121 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138751.0 ave 138751 max 138751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138751 Ave neighs/atom = 69.375500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.768150235869, Press = -0.379457934449527 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8076.3838 -8076.3838 -8157.3752 -8157.3752 313.44505 313.44505 23396.748 23396.748 -1000.0314 -1000.0314 99000 -8080.3425 -8080.3425 -8158.986 -8158.986 304.35863 304.35863 23357.026 23357.026 1520.84 1520.84 Loop time of 17.5232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.067 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 | 17.316 | 17.316 | 17.316 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040539 | 0.040539 | 0.040539 | 0.0 | 0.23 Output | 7.6728e-05 | 7.6728e-05 | 7.6728e-05 | 0.0 | 0.00 Modify | 0.14447 | 0.14447 | 0.14447 | 0.0 | 0.82 Other | | 0.02179 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138777.0 ave 138777 max 138777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138777 Ave neighs/atom = 69.388500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779574264826, Press = -0.562732144203882 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8080.3425 -8080.3425 -8158.986 -8158.986 304.35863 304.35863 23357.026 23357.026 1520.84 1520.84 100000 -8076.0162 -8076.0162 -8158.7175 -8158.7175 320.0625 320.0625 23367.448 23367.448 935.32386 935.32386 Loop time of 17.5354 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040526 | 0.040526 | 0.040526 | 0.0 | 0.23 Output | 8.7544e-05 | 8.7544e-05 | 8.7544e-05 | 0.0 | 0.00 Modify | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.82 Other | | 0.02185 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980.0 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 69.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779881702157, Press = -1.68662811198284 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8076.0162 -8076.0162 -8158.7175 -8158.7175 320.0625 320.0625 23367.448 23367.448 935.32386 935.32386 101000 -8078.1497 -8078.1497 -8159.9281 -8159.9281 316.49061 316.49061 23432.699 23432.699 -3444.6746 -3444.6746 Loop time of 17.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.005 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 | 17.338 | 17.338 | 17.338 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.23 Output | 0.0002166 | 0.0002166 | 0.0002166 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 0.81 Other | | 0.02077 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931.0 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 69.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813835319097, Press = -0.609576714728253 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8078.1497 -8078.1497 -8159.9281 -8159.9281 316.49061 316.49061 23432.699 23432.699 -3444.6746 -3444.6746 102000 -8077.4668 -8077.4668 -8156.18 -8156.18 304.62824 304.62824 23348.84 23348.84 2048.5035 2048.5035 Loop time of 17.5593 on 1 procs for 1000 steps with 2000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.353 | 17.353 | 17.353 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 0.23 Output | 8.8506e-05 | 8.8506e-05 | 8.8506e-05 | 0.0 | 0.00 Modify | 0.1441 | 0.1441 | 0.1441 | 0.0 | 0.82 Other | | 0.02161 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138493.0 ave 138493 max 138493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138493 Ave neighs/atom = 69.246500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815022431341, Press = -0.331918328020734 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8077.4668 -8077.4668 -8156.18 -8156.18 304.62824 304.62824 23348.84 23348.84 2048.5035 2048.5035 103000 -8082.0829 -8082.0829 -8161.9601 -8161.9601 309.13276 309.13276 23377.155 23377.155 -64.23379 -64.23379 Loop time of 17.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.873 hours/ns, 57.008 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 | 17.336 | 17.336 | 17.336 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040813 | 0.040813 | 0.040813 | 0.0 | 0.23 Output | 0.00019913 | 0.00019913 | 0.00019913 | 0.0 | 0.00 Modify | 0.14336 | 0.14336 | 0.14336 | 0.0 | 0.82 Other | | 0.0213 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139230.0 ave 139230 max 139230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139230 Ave neighs/atom = 69.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.803428822064, Press = -1.02007881024442 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8082.0829 -8082.0829 -8161.9601 -8161.9601 309.13276 309.13276 23377.155 23377.155 -64.23379 -64.23379 104000 -8076.1048 -8076.1048 -8158.3888 -8158.3888 318.44746 318.44746 23387.427 23387.427 -399.98316 -399.98316 Loop time of 17.5451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.996 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 | 17.339 | 17.339 | 17.339 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.23 Output | 8.7931e-05 | 8.7931e-05 | 8.7931e-05 | 0.0 | 0.00 Modify | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.82 Other | | 0.02138 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660.0 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791582115533, Press = -0.58877444577831 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8076.1048 -8076.1048 -8158.3888 -8158.3888 318.44746 318.44746 23387.427 23387.427 -399.98316 -399.98316 105000 -8076.0772 -8076.0772 -8159.5011 -8159.5011 322.85887 322.85887 23370.323 23370.323 752.59743 752.59743 Loop time of 17.5546 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.965 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 | 17.35 | 17.35 | 17.35 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.23 Output | 0.00010513 | 0.00010513 | 0.00010513 | 0.0 | 0.00 Modify | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.81 Other | | 0.02114 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962.0 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776206946093, Press = -0.853960482320849 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8076.0772 -8076.0772 -8159.5011 -8159.5011 322.85887 322.85887 23370.323 23370.323 752.59743 752.59743 106000 -8079.4613 -8079.4613 -8161.3938 -8161.3938 317.08692 317.08692 23396.853 23396.853 -1127.1856 -1127.1856 Loop time of 17.5388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.016 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 | 17.333 | 17.333 | 17.333 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040868 | 0.040868 | 0.040868 | 0.0 | 0.23 Output | 0.00010251 | 0.00010251 | 0.00010251 | 0.0 | 0.00 Modify | 0.1438 | 0.1438 | 0.1438 | 0.0 | 0.82 Other | | 0.02137 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926.0 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 69.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764208059112, Press = -1.0763418795482 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8079.4613 -8079.4613 -8161.3938 -8161.3938 317.08692 317.08692 23396.853 23396.853 -1127.1856 -1127.1856 107000 -8078.5886 -8078.5886 -8160.8799 -8160.8799 318.47598 318.47598 23385.015 23385.015 -578.17238 -578.17238 Loop time of 17.5887 on 1 procs for 1000 steps with 2000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.38 | 17.38 | 17.38 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04109 | 0.04109 | 0.04109 | 0.0 | 0.23 Output | 7.4961e-05 | 7.4961e-05 | 7.4961e-05 | 0.0 | 0.00 Modify | 0.14523 | 0.14523 | 0.14523 | 0.0 | 0.83 Other | | 0.02187 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138725.0 ave 138725 max 138725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138725 Ave neighs/atom = 69.362500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770421754207, Press = 0.101704316957464 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8078.5886 -8078.5886 -8160.8799 -8160.8799 318.47598 318.47598 23385.015 23385.015 -578.17238 -578.17238 108000 -8077.4127 -8077.4127 -8158.5671 -8158.5671 314.07588 314.07588 23344.513 23344.513 2577.2386 2577.2386 Loop time of 17.5291 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.048 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040726 | 0.040726 | 0.040726 | 0.0 | 0.23 Output | 0.0001957 | 0.0001957 | 0.0001957 | 0.0 | 0.00 Modify | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.82 Other | | 0.02132 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138724.0 ave 138724 max 138724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138724 Ave neighs/atom = 69.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.745382019923, Press = -0.899137329549608 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8077.4127 -8077.4127 -8158.5671 -8158.5671 314.07588 314.07588 23344.513 23344.513 2577.2386 2577.2386 109000 -8079.538 -8079.538 -8160.067 -8160.067 311.65539 311.65539 23399.423 23399.423 -1428.3559 -1428.3559 Loop time of 17.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.964 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 | 17.349 | 17.349 | 17.349 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.23 Output | 8.6467e-05 | 8.6467e-05 | 8.6467e-05 | 0.0 | 0.00 Modify | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.82 Other | | 0.02145 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138987.0 ave 138987 max 138987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138987 Ave neighs/atom = 69.493500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.757677599754, Press = -1.05667744726768 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8079.538 -8079.538 -8160.067 -8160.067 311.65539 311.65539 23399.423 23399.423 -1428.3559 -1428.3559 110000 -8073.9845 -8073.9845 -8158.6497 -8158.6497 327.66288 327.66288 23392.499 23392.499 -617.32651 -617.32651 Loop time of 17.5261 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.058 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040617 | 0.040617 | 0.040617 | 0.0 | 0.23 Output | 8.4511e-05 | 8.4511e-05 | 8.4511e-05 | 0.0 | 0.00 Modify | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.82 Other | | 0.02126 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138759.0 ave 138759 max 138759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138759 Ave neighs/atom = 69.379500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782760114677, Press = -0.7696633911475 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8073.9845 -8073.9845 -8158.6497 -8158.6497 327.66288 327.66288 23392.499 23392.499 -617.32651 -617.32651 111000 -8076.6335 -8076.6335 -8157.6756 -8157.6756 313.64108 313.64108 23369.915 23369.915 465.03378 465.03378 Loop time of 17.5989 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.392 | 17.392 | 17.392 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040922 | 0.040922 | 0.040922 | 0.0 | 0.23 Output | 0.00010316 | 0.00010316 | 0.00010316 | 0.0 | 0.00 Modify | 0.14424 | 0.14424 | 0.14424 | 0.0 | 0.82 Other | | 0.02161 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801.0 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.400500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791625149921, Press = -0.847936852703263 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8076.6335 -8076.6335 -8157.6756 -8157.6756 313.64108 313.64108 23369.915 23369.915 465.03378 465.03378 112000 -8079.7267 -8079.7267 -8159.3588 -8159.3588 308.18419 308.18419 23384.07 23384.07 -527.33916 -527.33916 Loop time of 17.6279 on 1 procs for 1000 steps with 2000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.728 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 | 17.417 | 17.417 | 17.417 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041212 | 0.041212 | 0.041212 | 0.0 | 0.23 Output | 8.7472e-05 | 8.7472e-05 | 8.7472e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.83 Other | | 0.02234 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139101.0 ave 139101 max 139101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139101 Ave neighs/atom = 69.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771932032189, Press = -0.723152033940709 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8079.7267 -8079.7267 -8159.3588 -8159.3588 308.18419 308.18419 23384.07 23384.07 -527.33916 -527.33916 113000 -8077.3434 -8077.3434 -8158.0042 -8158.0042 312.16582 312.16582 23375.794 23375.794 10.751764 10.751764 Loop time of 17.5578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.955 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 | 17.352 | 17.352 | 17.352 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.23 Output | 0.00019435 | 0.00019435 | 0.00019435 | 0.0 | 0.00 Modify | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.82 Other | | 0.0214 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853.0 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 69.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762814809377, Press = -0.94325175471953 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8077.3434 -8077.3434 -8158.0042 -8158.0042 312.16582 312.16582 23375.794 23375.794 10.751764 10.751764 114000 -8075.4673 -8075.4673 -8157.1254 -8157.1254 316.02555 316.02555 23398.988 23398.988 -1216.0629 -1216.0629 Loop time of 17.5641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.359 | 17.359 | 17.359 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040627 | 0.040627 | 0.040627 | 0.0 | 0.23 Output | 8.6266e-05 | 8.6266e-05 | 8.6266e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.82 Other | | 0.02126 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138890.0 ave 138890 max 138890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138890 Ave neighs/atom = 69.445000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754279545431, Press = -1.15903158216535 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8075.4673 -8075.4673 -8157.1254 -8157.1254 316.02555 316.02555 23398.988 23398.988 -1216.0629 -1216.0629 115000 -8079.4533 -8079.4533 -8160.4534 -8160.4534 313.47875 313.47875 23373.91 23373.91 153.399 153.399 Loop time of 17.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.926 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 | 17.358 | 17.358 | 17.358 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040595 | 0.040595 | 0.040595 | 0.0 | 0.23 Output | 7.3607e-05 | 7.3607e-05 | 7.3607e-05 | 0.0 | 0.00 Modify | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.83 Other | | 0.02198 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931.0 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 69.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.77448883736, Press = -0.15469211745532 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8079.4533 -8079.4533 -8160.4534 -8160.4534 313.47875 313.47875 23373.91 23373.91 153.399 153.399 116000 -8072.3195 -8072.3195 -8154.5356 -8154.5356 318.18469 318.18469 23343.441 23343.441 3103.0919 3103.0919 Loop time of 17.5565 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.959 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 | 17.35 | 17.35 | 17.35 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040615 | 0.040615 | 0.040615 | 0.0 | 0.23 Output | 8.4099e-05 | 8.4099e-05 | 8.4099e-05 | 0.0 | 0.00 Modify | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.82 Other | | 0.02141 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922.0 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 69.461000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794515498886, Press = -1.41307439096241 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8072.3195 -8072.3195 -8154.5356 -8154.5356 318.18469 318.18469 23343.441 23343.441 3103.0919 3103.0919 117000 -8079.5192 -8079.5192 -8160.7661 -8160.7661 314.43393 314.43393 23444.681 23444.681 -4616.0718 -4616.0718 Loop time of 17.6449 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.674 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 | 17.435 | 17.435 | 17.435 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.23 Output | 7.5792e-05 | 7.5792e-05 | 7.5792e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.83 Other | | 0.02205 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139364.0 ave 139364 max 139364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139364 Ave neighs/atom = 69.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814125620871, Press = -1.06416020483269 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8079.5192 -8079.5192 -8160.7661 -8160.7661 314.43393 314.43393 23444.681 23444.681 -4616.0718 -4616.0718 118000 -8074.4674 -8074.4674 -8157.2767 -8157.2767 320.48071 320.48071 23366.441 23366.441 939.05247 939.05247 Loop time of 17.5267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.869 hours/ns, 57.056 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.23 Output | 9.6037e-05 | 9.6037e-05 | 9.6037e-05 | 0.0 | 0.00 Modify | 0.14389 | 0.14389 | 0.14389 | 0.0 | 0.82 Other | | 0.02097 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138359.0 ave 138359 max 138359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138359 Ave neighs/atom = 69.179500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83889311787, Press = -0.310233415495095 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8074.4674 -8074.4674 -8157.2767 -8157.2767 320.48071 320.48071 23366.441 23366.441 939.05247 939.05247 119000 -8077.7017 -8077.7017 -8159.0307 -8159.0307 314.75169 314.75169 23372.448 23372.448 386.05348 386.05348 Loop time of 17.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.955 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 | 17.352 | 17.352 | 17.352 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040742 | 0.040742 | 0.040742 | 0.0 | 0.23 Output | 9.0019e-05 | 9.0019e-05 | 9.0019e-05 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.82 Other | | 0.02115 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139214.0 ave 139214 max 139214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139214 Ave neighs/atom = 69.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839429606856, Press = -0.891240494821367 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8077.7017 -8077.7017 -8159.0307 -8159.0307 314.75169 314.75169 23372.448 23372.448 386.05348 386.05348 120000 -8078.5895 -8078.5895 -8160.5848 -8160.5848 317.33037 317.33037 23380.936 23380.936 -371.67699 -371.67699 Loop time of 17.5563 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.960 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 | 17.351 | 17.351 | 17.351 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040605 | 0.040605 | 0.040605 | 0.0 | 0.23 Output | 0.00020413 | 0.00020413 | 0.00020413 | 0.0 | 0.00 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.82 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051.0 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139051 Ave neighs/atom = 69.525500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845906395817, Press = -0.714010814458007 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8078.5895 -8078.5895 -8160.5848 -8160.5848 317.33037 317.33037 23380.936 23380.936 -371.67699 -371.67699 121000 -8077.6762 -8077.6762 -8159.5331 -8159.5331 316.79471 316.79471 23363.689 23363.689 785.77905 785.77905 Loop time of 17.59 on 1 procs for 1000 steps with 2000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.850 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 | 17.384 | 17.384 | 17.384 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040743 | 0.040743 | 0.040743 | 0.0 | 0.23 Output | 9.5831e-05 | 9.5831e-05 | 9.5831e-05 | 0.0 | 0.00 Modify | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.82 Other | | 0.02143 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795.0 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 69.397500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852111902589, Press = -0.653800209960529 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8077.6762 -8077.6762 -8159.5331 -8159.5331 316.79471 316.79471 23363.689 23363.689 785.77905 785.77905 122000 -8078.4701 -8078.4701 -8159.8698 -8159.8698 315.02522 315.02522 23358.848 23358.848 1164.3355 1164.3355 Loop time of 17.5757 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040951 | 0.040951 | 0.040951 | 0.0 | 0.23 Output | 9.1417e-05 | 9.1417e-05 | 9.1417e-05 | 0.0 | 0.00 Modify | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.81 Other | | 0.02103 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035.0 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 69.517500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839512311573, Press = -1.11950047984126 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8078.4701 -8078.4701 -8159.8698 -8159.8698 315.02522 315.02522 23358.848 23358.848 1164.3355 1164.3355 123000 -8079.5051 -8079.5051 -8159.2074 -8159.2074 308.45608 308.45608 23407.263 23407.263 -1883.7816 -1883.7816 Loop time of 17.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040819 | 0.040819 | 0.040819 | 0.0 | 0.23 Output | 6.4031e-05 | 6.4031e-05 | 6.4031e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.82 Other | | 0.02145 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138968.0 ave 138968 max 138968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138968 Ave neighs/atom = 69.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821598572932, Press = -1.06616712961252 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8079.5051 -8079.5051 -8159.2074 -8159.2074 308.45608 308.45608 23407.263 23407.263 -1883.7816 -1883.7816 124000 -8077.4983 -8077.4983 -8157.4388 -8157.4388 309.37775 309.37775 23385.834 23385.834 -394.94135 -394.94135 Loop time of 17.5328 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.036 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 | 17.329 | 17.329 | 17.329 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040675 | 0.040675 | 0.040675 | 0.0 | 0.23 Output | 6.4257e-05 | 6.4257e-05 | 6.4257e-05 | 0.0 | 0.00 Modify | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.81 Other | | 0.02074 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882.0 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 69.441000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819134231243, Press = -0.137303133335188 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8077.4983 -8077.4983 -8157.4388 -8157.4388 309.37775 309.37775 23385.834 23385.834 -394.94135 -394.94135 125000 -8078.7608 -8078.7608 -8160.6954 -8160.6954 317.09532 317.09532 23322.353 23322.353 3662.1058 3662.1058 Loop time of 17.5629 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.938 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 | 17.359 | 17.359 | 17.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.23 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.81 Other | | 0.02073 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859.0 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 69.429500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816919934524, Press = -0.670585436385675 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8078.7608 -8078.7608 -8160.6954 -8160.6954 317.09532 317.09532 23322.353 23322.353 3662.1058 3662.1058 126000 -8074.8064 -8074.8064 -8156.7093 -8156.7093 316.97289 316.97289 23397.879 23397.879 -1266.9819 -1266.9819 Loop time of 17.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.867 hours/ns, 57.079 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 | 17.316 | 17.316 | 17.316 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 0.23 Output | 6.4374e-05 | 6.4374e-05 | 6.4374e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.81 Other | | 0.0208 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139107.0 ave 139107 max 139107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139107 Ave neighs/atom = 69.553500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83629625979, Press = -1.17675820712759 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8074.8064 -8074.8064 -8156.7093 -8156.7093 316.97289 316.97289 23397.879 23397.879 -1266.9819 -1266.9819 127000 -8078.7923 -8078.7923 -8159.1416 -8159.1416 310.96005 310.96005 23387.921 23387.921 -823.33119 -823.33119 Loop time of 17.5539 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.967 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 | 17.35 | 17.35 | 17.35 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 0.23 Output | 7.6554e-05 | 7.6554e-05 | 7.6554e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914.0 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 69.457000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849254865684, Press = -0.554445705125763 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8078.7923 -8078.7923 -8159.1416 -8159.1416 310.96005 310.96005 23387.921 23387.921 -823.33119 -823.33119 128000 -8076.0079 -8076.0079 -8157.6289 -8157.6289 315.88191 315.88191 23358.472 23358.472 1410.4696 1410.4696 Loop time of 17.545 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.996 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 | 17.341 | 17.341 | 17.341 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040398 | 0.040398 | 0.040398 | 0.0 | 0.23 Output | 7.6681e-05 | 7.6681e-05 | 7.6681e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138717.0 ave 138717 max 138717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138717 Ave neighs/atom = 69.358500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87731218755, Press = -0.526077671852031 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8076.0079 -8076.0079 -8157.6289 -8157.6289 315.88191 315.88191 23358.472 23358.472 1410.4696 1410.4696 129000 -8076.526 -8076.526 -8158.3477 -8158.3477 316.65826 316.65826 23360.249 23360.249 1092.2615 1092.2615 Loop time of 17.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 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 | 17.36 | 17.36 | 17.36 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.23 Output | 5.1383e-05 | 5.1383e-05 | 5.1383e-05 | 0.0 | 0.00 Modify | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139283.0 ave 139283 max 139283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139283 Ave neighs/atom = 69.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885290985206, Press = -0.942808481537433 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8076.526 -8076.526 -8158.3477 -8158.3477 316.65826 316.65826 23360.249 23360.249 1092.2615 1092.2615 130000 -8082.8896 -8082.8896 -8161.1274 -8161.1274 302.78846 302.78846 23408.866 23408.866 -2746.8329 -2746.8329 Loop time of 17.5273 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.054 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040596 | 0.040596 | 0.040596 | 0.0 | 0.23 Output | 7.6076e-05 | 7.6076e-05 | 7.6076e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.81 Other | | 0.02073 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908.0 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875739889548, Press = -0.871257776471421 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8082.8896 -8082.8896 -8161.1274 -8161.1274 302.78846 302.78846 23408.866 23408.866 -2746.8329 -2746.8329 131000 -8077.7221 -8077.7221 -8156.8241 -8156.8241 306.13286 306.13286 23367.374 23367.374 456.61608 456.61608 Loop time of 17.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.995 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 | 17.341 | 17.341 | 17.341 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 0.23 Output | 6.1045e-05 | 6.1045e-05 | 6.1045e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.81 Other | | 0.02072 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138700.0 ave 138700 max 138700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138700 Ave neighs/atom = 69.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858823528021, Press = 0.0484797929284066 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8077.7221 -8077.7221 -8156.8241 -8156.8241 306.13286 306.13286 23367.374 23367.374 456.61608 456.61608 132000 -8083.5944 -8083.5944 -8162.6447 -8162.6447 305.93282 305.93282 23332.185 23332.185 2824.2593 2824.2593 Loop time of 17.5293 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.047 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 | 17.326 | 17.326 | 17.326 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 0.23 Output | 6.0667e-05 | 6.0667e-05 | 6.0667e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138933.0 ave 138933 max 138933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138933 Ave neighs/atom = 69.466500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846615110956, Press = -0.945617826445573 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8083.5944 -8083.5944 -8162.6447 -8162.6447 305.93282 305.93282 23332.185 23332.185 2824.2593 2824.2593 133000 -8076.8343 -8076.8343 -8158.3964 -8158.3964 315.65379 315.65379 23384.343 23384.343 -643.39601 -643.39601 Loop time of 17.5503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.979 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 | 17.346 | 17.346 | 17.346 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040795 | 0.040795 | 0.040795 | 0.0 | 0.23 Output | 6.5335e-05 | 6.5335e-05 | 6.5335e-05 | 0.0 | 0.00 Modify | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139015.0 ave 139015 max 139015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139015 Ave neighs/atom = 69.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839405263083, Press = -0.899826401688721 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8076.8343 -8076.8343 -8158.3964 -8158.3964 315.65379 315.65379 23384.343 23384.343 -643.39601 -643.39601 134000 -8077.2692 -8077.2692 -8158.551 -8158.551 314.56882 314.56882 23376.218 23376.218 175.06626 175.06626 Loop time of 17.575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.899 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 | 17.371 | 17.371 | 17.371 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 0.23 Output | 5.3986e-05 | 5.3986e-05 | 5.3986e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857.0 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 69.428500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843108657236, Press = -0.706849663456561 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8077.2692 -8077.2692 -8158.551 -8158.551 314.56882 314.56882 23376.218 23376.218 175.06626 175.06626 135000 -8078.1342 -8078.1342 -8157.7749 -8157.7749 308.2179 308.2179 23371.463 23371.463 605.81243 605.81243 Loop time of 17.5221 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.071 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 | 17.318 | 17.318 | 17.318 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.23 Output | 5.6545e-05 | 5.6545e-05 | 5.6545e-05 | 0.0 | 0.00 Modify | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908.0 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868384077694, Press = -0.681332893497206 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8078.1342 -8078.1342 -8157.7749 -8157.7749 308.2179 308.2179 23371.463 23371.463 605.81243 605.81243 136000 -8079.2248 -8079.2248 -8160.3044 -8160.3044 313.78647 313.78647 23370.217 23370.217 235.1156 235.1156 Loop time of 17.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.012 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 | 17.336 | 17.336 | 17.336 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0409 | 0.0409 | 0.0409 | 0.0 | 0.23 Output | 6.5314e-05 | 6.5314e-05 | 6.5314e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.81 Other | | 0.02069 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940.0 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 69.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885240795212, Press = -0.700852488415555 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8079.2248 -8079.2248 -8160.3044 -8160.3044 313.78647 313.78647 23370.217 23370.217 235.1156 235.1156 137000 -8079.2886 -8079.2886 -8160.9416 -8160.9416 316.00547 316.00547 23383.516 23383.516 -630.95811 -630.95811 Loop time of 17.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.873 hours/ns, 57.009 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 | 17.337 | 17.337 | 17.337 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040639 | 0.040639 | 0.040639 | 0.0 | 0.23 Output | 5.3445e-05 | 5.3445e-05 | 5.3445e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138876.0 ave 138876 max 138876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138876 Ave neighs/atom = 69.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896531378339, Press = -0.862888007255122 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8079.2886 -8079.2886 -8160.9416 -8160.9416 316.00547 316.00547 23383.516 23383.516 -630.95811 -630.95811 138000 -8077.5617 -8077.5617 -8157.8496 -8157.8496 310.72242 310.72242 23375.236 23375.236 134.46345 134.46345 Loop time of 17.5487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.984 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 | 17.345 | 17.345 | 17.345 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.23 Output | 4.6516e-05 | 4.6516e-05 | 4.6516e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818.0 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 69.409000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893969781009, Press = -0.67503029063749 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8077.5617 -8077.5617 -8157.8496 -8157.8496 310.72242 310.72242 23375.236 23375.236 134.46345 134.46345 139000 -8079.269 -8079.269 -8157.1999 -8157.1999 301.60074 301.60074 23354.373 23354.373 1816.603 1816.603 Loop time of 17.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.062 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040443 | 0.040443 | 0.040443 | 0.0 | 0.23 Output | 5.227e-05 | 5.227e-05 | 5.227e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.81 Other | | 0.02078 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139011.0 ave 139011 max 139011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139011 Ave neighs/atom = 69.505500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915899182023, Press = -0.856736997996122 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8079.269 -8079.269 -8157.1999 -8157.1999 301.60074 301.60074 23354.373 23354.373 1816.603 1816.603 140000 -8077.2866 -8077.2866 -8158.9142 -8158.9142 315.90716 315.90716 23410.768 23410.768 -2136.1869 -2136.1869 Loop time of 17.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.000 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 | 17.34 | 17.34 | 17.34 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.23 Output | 7.0202e-05 | 7.0202e-05 | 7.0202e-05 | 0.0 | 0.00 Modify | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.81 Other | | 0.02074 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138998.0 ave 138998 max 138998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138998 Ave neighs/atom = 69.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917208929468, Press = -0.957488819771081 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8077.2866 -8077.2866 -8158.9142 -8158.9142 315.90716 315.90716 23410.768 23410.768 -2136.1869 -2136.1869 141000 -8078.7906 -8078.7906 -8160.945 -8160.945 317.94623 317.94623 23387.032 23387.032 -556.38965 -556.38965 Loop time of 17.5436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.001 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 | 17.34 | 17.34 | 17.34 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040666 | 0.040666 | 0.040666 | 0.0 | 0.23 Output | 4.597e-05 | 4.597e-05 | 4.597e-05 | 0.0 | 0.00 Modify | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138754.0 ave 138754 max 138754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138754 Ave neighs/atom = 69.377000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899799106719, Press = -0.319318472139645 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8078.7906 -8078.7906 -8160.945 -8160.945 317.94623 317.94623 23387.032 23387.032 -556.38965 -556.38965 142000 -8076.2784 -8076.2784 -8157.1707 -8157.1707 313.06168 313.06168 23333.576 23333.576 3129.0736 3129.0736 Loop time of 17.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 56.998 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 | 17.341 | 17.341 | 17.341 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 0.23 Output | 5.4356e-05 | 5.4356e-05 | 5.4356e-05 | 0.0 | 0.00 Modify | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.81 Other | | 0.02069 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138736.0 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 69.368000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905934916902, Press = -0.638518715391102 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8076.2784 -8076.2784 -8157.1707 -8157.1707 313.06168 313.06168 23333.576 23333.576 3129.0736 3129.0736 143000 -8076.3542 -8076.3542 -8157.78 -8157.78 315.12638 315.12638 23384.314 23384.314 -339.98753 -339.98753 Loop time of 17.5832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.872 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 | 17.379 | 17.379 | 17.379 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041001 | 0.041001 | 0.041001 | 0.0 | 0.23 Output | 7.1637e-05 | 7.1637e-05 | 7.1637e-05 | 0.0 | 0.00 Modify | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139240.0 ave 139240 max 139240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139240 Ave neighs/atom = 69.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897650610891, Press = -1.2260914297449 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8076.3542 -8076.3542 -8157.78 -8157.78 315.12638 315.12638 23384.314 23384.314 -339.98753 -339.98753 144000 -8082.1597 -8082.1597 -8159.4291 -8159.4291 299.0406 299.0406 23390.085 23390.085 -969.97493 -969.97493 Loop time of 17.547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.990 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 | 17.343 | 17.343 | 17.343 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040644 | 0.040644 | 0.040644 | 0.0 | 0.23 Output | 5.3089e-05 | 5.3089e-05 | 5.3089e-05 | 0.0 | 0.00 Modify | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949.0 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 69.474500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887027097312, Press = -0.677189982139348 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8082.1597 -8082.1597 -8159.4291 -8159.4291 299.0406 299.0406 23390.085 23390.085 -969.97493 -969.97493 145000 -8077.2985 -8077.2985 -8158.9754 -8158.9754 316.09793 316.09793 23370.182 23370.182 443.54859 443.54859 Loop time of 17.486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 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 | 17.282 | 17.282 | 17.282 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040579 | 0.040579 | 0.040579 | 0.0 | 0.23 Output | 4.5736e-05 | 4.5736e-05 | 4.5736e-05 | 0.0 | 0.00 Modify | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.82 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138687.0 ave 138687 max 138687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138687 Ave neighs/atom = 69.343500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874083487894, Press = -0.644999559000293 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8077.2985 -8077.2985 -8158.9754 -8158.9754 316.09793 316.09793 23370.182 23370.182 443.54859 443.54859 146000 -8082.9727 -8082.9727 -8161.4553 -8161.4553 303.73563 303.73563 23380.265 23380.265 -514.26632 -514.26632 Loop time of 17.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.023 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 | 17.333 | 17.333 | 17.333 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040555 | 0.040555 | 0.040555 | 0.0 | 0.23 Output | 6.0705e-05 | 6.0705e-05 | 6.0705e-05 | 0.0 | 0.00 Modify | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842.0 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 69.421000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86136664963, Press = -0.961115220957786 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8082.9727 -8082.9727 -8161.4553 -8161.4553 303.73563 303.73563 23380.265 23380.265 -514.26632 -514.26632 147000 -8078.2547 -8078.2547 -8158.6245 -8158.6245 311.03941 311.03941 23403.278 23403.278 -1559.0958 -1559.0958 Loop time of 17.5461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.993 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 | 17.342 | 17.342 | 17.342 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040571 | 0.040571 | 0.040571 | 0.0 | 0.23 Output | 5.4652e-05 | 5.4652e-05 | 5.4652e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138672.0 ave 138672 max 138672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138672 Ave neighs/atom = 69.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857306020673, Press = -0.728879689140389 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8078.2547 -8078.2547 -8158.6245 -8158.6245 311.03941 311.03941 23403.278 23403.278 -1559.0958 -1559.0958 148000 -8076.2099 -8076.2099 -8159.3933 -8159.3933 321.92835 321.92835 23350.661 23350.661 2098.195 2098.195 Loop time of 17.5491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.983 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 | 17.345 | 17.345 | 17.345 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 0.23 Output | 4.5119e-05 | 4.5119e-05 | 4.5119e-05 | 0.0 | 0.00 Modify | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732.0 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857593888882, Press = -0.467912813957554 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8076.2099 -8076.2099 -8159.3933 -8159.3933 321.92835 321.92835 23350.661 23350.661 2098.195 2098.195 149000 -8081.2429 -8081.2429 -8158.7405 -8158.7405 299.9239 299.9239 23366.329 23366.329 651.88349 651.88349 Loop time of 17.5352 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.028 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 | 17.331 | 17.331 | 17.331 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040832 | 0.040832 | 0.040832 | 0.0 | 0.23 Output | 5.432e-05 | 5.432e-05 | 5.432e-05 | 0.0 | 0.00 Modify | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809.0 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 69.404500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8432371932, Press = -1.51850122508678 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8081.2429 -8081.2429 -8158.7405 -8158.7405 299.9239 299.9239 23366.329 23366.329 651.88349 651.88349 150000 -8078.2518 -8078.2518 -8159.6515 -8159.6515 315.02523 315.02523 23420.314 23420.314 -3155.4814 -3155.4814 Loop time of 17.5606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.946 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 | 17.357 | 17.357 | 17.357 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 0.23 Output | 6.5285e-05 | 6.5285e-05 | 6.5285e-05 | 0.0 | 0.00 Modify | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138941.0 ave 138941 max 138941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138941 Ave neighs/atom = 69.470500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839463617626, Press = -0.724675304374593 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8078.2518 -8078.2518 -8159.6515 -8159.6515 315.02523 315.02523 23420.314 23420.314 -3155.4814 -3155.4814 151000 -8074.9078 -8074.9078 -8156.711 -8156.711 316.58684 316.58684 23374.457 23374.457 700.70641 700.70641 Loop time of 17.5426 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.004 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 | 17.339 | 17.339 | 17.339 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.23 Output | 5.2271e-05 | 5.2271e-05 | 5.2271e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138666.0 ave 138666 max 138666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138666 Ave neighs/atom = 69.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832109056993, Press = -0.364750316903872 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8074.9078 -8074.9078 -8156.711 -8156.711 316.58684 316.58684 23374.457 23374.457 700.70641 700.70641 152000 -8079.0462 -8079.0462 -8157.5417 -8157.5417 303.78569 303.78569 23361.534 23361.534 1138.0174 1138.0174 Loop time of 17.5504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.979 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 | 17.346 | 17.346 | 17.346 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.23 Output | 5.363e-05 | 5.363e-05 | 5.363e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138951.0 ave 138951 max 138951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138951 Ave neighs/atom = 69.475500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82811922415, Press = -0.844801352477104 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8079.0462 -8079.0462 -8157.5417 -8157.5417 303.78569 303.78569 23361.534 23361.534 1138.0174 1138.0174 153000 -8076.4377 -8076.4377 -8156.9621 -8156.9621 311.63768 311.63768 23430.711 23430.711 -3632.2995 -3632.2995 Loop time of 17.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.994 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 | 17.342 | 17.342 | 17.342 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.23 Output | 4.5542e-05 | 4.5542e-05 | 4.5542e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138984.0 ave 138984 max 138984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138984 Ave neighs/atom = 69.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818847229153, Press = -1.00093487948772 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8076.4377 -8076.4377 -8156.9621 -8156.9621 311.63768 311.63768 23430.711 23430.711 -3632.2995 -3632.2995 154000 -8083.4049 -8083.4049 -8162.0599 -8162.0599 304.40298 304.40298 23373.571 23373.571 -450.23657 -450.23657 Loop time of 17.5365 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.333 | 17.333 | 17.333 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040707 | 0.040707 | 0.040707 | 0.0 | 0.23 Output | 5.7057e-05 | 5.7057e-05 | 5.7057e-05 | 0.0 | 0.00 Modify | 0.14257 | 0.14257 | 0.14257 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138616.0 ave 138616 max 138616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138616 Ave neighs/atom = 69.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810104678952, Press = -0.026730819688458 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8083.4049 -8083.4049 -8162.0599 -8162.0599 304.40298 304.40298 23373.571 23373.571 -450.23657 -450.23657 155000 -8077.3027 -8077.3027 -8157.4715 -8157.4715 310.26136 310.26136 23350.931 23350.931 1906.2662 1906.2662 Loop time of 17.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.003 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 | 17.339 | 17.339 | 17.339 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 0.23 Output | 4.5413e-05 | 4.5413e-05 | 4.5413e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.81 Other | | 0.02075 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138808.0 ave 138808 max 138808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138808 Ave neighs/atom = 69.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801596537127, Press = -0.653769157207602 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8077.3027 -8077.3027 -8157.4715 -8157.4715 310.26136 310.26136 23350.931 23350.931 1906.2662 1906.2662 156000 -8078.7662 -8078.7662 -8159.3677 -8159.3677 311.93609 311.93609 23396.375 23396.375 -1358.6722 -1358.6722 Loop time of 17.5632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 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 | 17.359 | 17.359 | 17.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 0.23 Output | 6.8087e-05 | 6.8087e-05 | 6.8087e-05 | 0.0 | 0.00 Modify | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025.0 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 69.512500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798120735096, Press = -0.902943591686709 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8078.7662 -8078.7662 -8159.3677 -8159.3677 311.93609 311.93609 23396.375 23396.375 -1358.6722 -1358.6722 157000 -8074.6798 -8074.6798 -8155.0172 -8155.0172 310.91418 310.91418 23397.7 23397.7 -813.7434 -813.7434 Loop time of 17.5145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040691 | 0.040691 | 0.040691 | 0.0 | 0.23 Output | 5.8852e-05 | 5.8852e-05 | 5.8852e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138698.0 ave 138698 max 138698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138698 Ave neighs/atom = 69.349000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812618513135, Press = -0.665060706435448 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8074.6798 -8074.6798 -8155.0172 -8155.0172 310.91418 310.91418 23397.7 23397.7 -813.7434 -813.7434 158000 -8078.8081 -8078.8081 -8158.7452 -8158.7452 309.36482 309.36482 23372.712 23372.712 233.56758 233.56758 Loop time of 17.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.875 hours/ns, 56.986 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 | 17.345 | 17.345 | 17.345 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04042 | 0.04042 | 0.04042 | 0.0 | 0.23 Output | 5.0246e-05 | 5.0246e-05 | 5.0246e-05 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803.0 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 69.401500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822708092043, Press = -0.534016533239993 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8078.8081 -8078.8081 -8158.7452 -8158.7452 309.36482 309.36482 23372.712 23372.712 233.56758 233.56758 159000 -8074.285 -8074.285 -8157.2101 -8157.2101 320.92877 320.92877 23366.595 23366.595 1167.8335 1167.8335 Loop time of 17.5321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.038 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 | 17.328 | 17.328 | 17.328 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040753 | 0.040753 | 0.040753 | 0.0 | 0.23 Output | 5.3481e-05 | 5.3481e-05 | 5.3481e-05 | 0.0 | 0.00 Modify | 0.14241 | 0.14241 | 0.14241 | 0.0 | 0.81 Other | | 0.0207 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859.0 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 69.429500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842637935923, Press = -0.710767390658075 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8074.285 -8074.285 -8157.2101 -8157.2101 320.92877 320.92877 23366.595 23366.595 1167.8335 1167.8335 160000 -8079.3719 -8079.3719 -8159.6947 -8159.6947 310.85767 310.85767 23368.062 23368.062 479.47185 479.47185 Loop time of 17.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.935 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 | 17.36 | 17.36 | 17.36 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040614 | 0.040614 | 0.040614 | 0.0 | 0.23 Output | 5.2606e-05 | 5.2606e-05 | 5.2606e-05 | 0.0 | 0.00 Modify | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138935.0 ave 138935 max 138935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138935 Ave neighs/atom = 69.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861989778721, Press = -1.03754969593259 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8079.3719 -8079.3719 -8159.6947 -8159.6947 310.85767 310.85767 23368.062 23368.062 479.47185 479.47185 161000 -8075.4992 -8075.4992 -8157.9507 -8157.9507 319.09573 319.09573 23407.294 23407.294 -1977.4772 -1977.4772 Loop time of 17.563 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.938 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 | 17.359 | 17.359 | 17.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.23 Output | 5.3928e-05 | 5.3928e-05 | 5.3928e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138814.0 ave 138814 max 138814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138814 Ave neighs/atom = 69.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870308131216, Press = -0.78428372667724 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8075.4992 -8075.4992 -8157.9507 -8157.9507 319.09573 319.09573 23407.294 23407.294 -1977.4772 -1977.4772 162000 -8078.4686 -8078.4686 -8159.2799 -8159.2799 312.74805 312.74805 23372.972 23372.972 -33.362031 -33.362031 Loop time of 17.5309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.23 Output | 5.0225e-05 | 5.0225e-05 | 5.0225e-05 | 0.0 | 0.00 Modify | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138683.0 ave 138683 max 138683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138683 Ave neighs/atom = 69.341500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885073682436, Press = -0.203408318702926 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8078.4686 -8078.4686 -8159.2799 -8159.2799 312.74805 312.74805 23372.972 23372.972 -33.362031 -33.362031 163000 -8078.1743 -8078.1743 -8160.1043 -8160.1043 317.07758 317.07758 23337.639 23337.639 2309.7222 2309.7222 Loop time of 17.5602 on 1 procs for 1000 steps with 2000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.947 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 | 17.356 | 17.356 | 17.356 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 0.23 Output | 7.0024e-05 | 7.0024e-05 | 7.0024e-05 | 0.0 | 0.00 Modify | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.81 Other | | 0.02071 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138896.0 ave 138896 max 138896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138896 Ave neighs/atom = 69.448000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878164928668, Press = -0.864455958929023 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8078.1743 -8078.1743 -8160.1043 -8160.1043 317.07758 317.07758 23337.639 23337.639 2309.7222 2309.7222 164000 -8082.0112 -8082.0112 -8160.3854 -8160.3854 303.31614 303.31614 23392.028 23392.028 -1481.0346 -1481.0346 Loop time of 17.5394 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.014 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 | 17.336 | 17.336 | 17.336 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.23 Output | 6.125e-05 | 6.125e-05 | 6.125e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.81 Other | | 0.02071 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082.0 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 69.541000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87045943761, Press = -1.07519430797054 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8082.0112 -8082.0112 -8160.3854 -8160.3854 303.31614 303.31614 23392.028 23392.028 -1481.0346 -1481.0346 165000 -8076.1449 -8076.1449 -8159.0585 -8159.0585 320.8842 320.8842 23390.539 23390.539 -826.59914 -826.59914 Loop time of 17.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.051 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.23 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.81 Other | | 0.02071 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138554.0 ave 138554 max 138554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138554 Ave neighs/atom = 69.277000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859054915921, Press = -0.293616253330795 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8076.1449 -8076.1449 -8159.0585 -8159.0585 320.8842 320.8842 23390.539 23390.539 -826.59914 -826.59914 166000 -8078.8665 -8078.8665 -8160.0512 -8160.0512 314.19326 314.19326 23343.113 23343.113 2212.1132 2212.1132 Loop time of 17.5495 on 1 procs for 1000 steps with 2000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.982 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 | 17.345 | 17.345 | 17.345 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0407 | 0.0407 | 0.0407 | 0.0 | 0.23 Output | 5.3434e-05 | 5.3434e-05 | 5.3434e-05 | 0.0 | 0.00 Modify | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138742.0 ave 138742 max 138742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138742 Ave neighs/atom = 69.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848706699822, Press = -0.684935560336569 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8078.8665 -8078.8665 -8160.0512 -8160.0512 314.19326 314.19326 23343.113 23343.113 2212.1132 2212.1132 167000 -8075.4392 -8075.4392 -8158.3494 -8158.3494 320.87093 320.87093 23401.375 23401.375 -1532.7598 -1532.7598 Loop time of 17.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.956 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 | 17.354 | 17.354 | 17.354 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040771 | 0.040771 | 0.040771 | 0.0 | 0.23 Output | 4.5743e-05 | 4.5743e-05 | 4.5743e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997.0 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 69.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84098428493, Press = -1.16444213746158 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8075.4392 -8075.4392 -8158.3494 -8158.3494 320.87093 320.87093 23401.375 23401.375 -1532.7598 -1532.7598 168000 -8077.6572 -8077.6572 -8159.5932 -8159.5932 317.101 317.101 23398.294 23398.294 -1535.6746 -1535.6746 Loop time of 17.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.040 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 | 17.328 | 17.328 | 17.328 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.23 Output | 5.3245e-05 | 5.3245e-05 | 5.3245e-05 | 0.0 | 0.00 Modify | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786.0 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842977673068, Press = -0.524360239930408 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8077.6572 -8077.6572 -8159.5932 -8159.5932 317.101 317.101 23398.294 23398.294 -1535.6746 -1535.6746 169000 -8080.401 -8080.401 -8159.1555 -8159.1555 304.78814 304.78814 23365.632 23365.632 626.73542 626.73542 Loop time of 17.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.054 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040537 | 0.040537 | 0.040537 | 0.0 | 0.23 Output | 6.9297e-05 | 6.9297e-05 | 6.9297e-05 | 0.0 | 0.00 Modify | 0.14226 | 0.14226 | 0.14226 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138644.0 ave 138644 max 138644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138644 Ave neighs/atom = 69.322000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84281825757, Press = -0.636494972825988 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8080.401 -8080.401 -8159.1555 -8159.1555 304.78814 304.78814 23365.632 23365.632 626.73542 626.73542 170000 -8078.5529 -8078.5529 -8157.2785 -8157.2785 304.67612 304.67612 23372.972 23372.972 392.61153 392.61153 Loop time of 17.5356 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.027 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 | 17.332 | 17.332 | 17.332 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040674 | 0.040674 | 0.040674 | 0.0 | 0.23 Output | 6.3754e-05 | 6.3754e-05 | 6.3754e-05 | 0.0 | 0.00 Modify | 0.14251 | 0.14251 | 0.14251 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138983.0 ave 138983 max 138983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138983 Ave neighs/atom = 69.491500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842316154514, Press = -0.799137696093678 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8078.5529 -8078.5529 -8157.2785 -8157.2785 304.67612 304.67612 23372.972 23372.972 392.61153 392.61153 171000 -8081.362 -8081.362 -8160.3842 -8160.3842 305.82404 305.82404 23395.032 23395.032 -1570.9995 -1570.9995 Loop time of 17.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 56.998 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 | 17.341 | 17.341 | 17.341 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040768 | 0.040768 | 0.040768 | 0.0 | 0.23 Output | 5.4722e-05 | 5.4722e-05 | 5.4722e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945.0 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 69.472500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82643893833, Press = -0.855226108693826 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8081.362 -8081.362 -8160.3842 -8160.3842 305.82404 305.82404 23395.032 23395.032 -1570.9995 -1570.9995 172000 -8076.8165 -8076.8165 -8157.7716 -8157.7716 313.30474 313.30474 23399.805 23399.805 -1555.8019 -1555.8019 Loop time of 17.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.052 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 0.23 Output | 4.5708e-05 | 4.5708e-05 | 4.5708e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138671.0 ave 138671 max 138671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138671 Ave neighs/atom = 69.335500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817840815712, Press = -0.0779229387012125 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8076.8165 -8076.8165 -8157.7716 -8157.7716 313.30474 313.30474 23399.805 23399.805 -1555.8019 -1555.8019 173000 -8075.3789 -8075.3789 -8157.0199 -8157.0199 315.95886 315.95886 23344.551 23344.551 2430.0437 2430.0437 Loop time of 17.5323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.038 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 | 17.328 | 17.328 | 17.328 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 0.23 Output | 5.3542e-05 | 5.3542e-05 | 5.3542e-05 | 0.0 | 0.00 Modify | 0.14237 | 0.14237 | 0.14237 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787.0 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 69.393500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815064249729, Press = -0.601179849092064 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8075.3789 -8075.3789 -8157.0199 -8157.0199 315.95886 315.95886 23344.551 23344.551 2430.0437 2430.0437 174000 -8079.2686 -8079.2686 -8158.2049 -8158.2049 305.49161 305.49161 23382.909 23382.909 -525.47164 -525.47164 Loop time of 17.5773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.892 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 | 17.374 | 17.374 | 17.374 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.23 Output | 5.9959e-05 | 5.9959e-05 | 5.9959e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139131.0 ave 139131 max 139131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139131 Ave neighs/atom = 69.565500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831258077142, Press = -0.968270044766598 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8079.2686 -8079.2686 -8158.2049 -8158.2049 305.49161 305.49161 23382.909 23382.909 -525.47164 -525.47164 175000 -8074.8917 -8074.8917 -8157.2061 -8157.2061 318.56539 318.56539 23390.176 23390.176 -854.50832 -854.50832 Loop time of 17.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.913 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 | 17.366 | 17.366 | 17.366 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040937 | 0.040937 | 0.040937 | 0.0 | 0.23 Output | 5.5563e-05 | 5.5563e-05 | 5.5563e-05 | 0.0 | 0.00 Modify | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.81 Other | | 0.02072 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138970.0 ave 138970 max 138970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138970 Ave neighs/atom = 69.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842916916312, Press = -0.507000691553608 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8074.8917 -8074.8917 -8157.2061 -8157.2061 318.56539 318.56539 23390.176 23390.176 -854.50832 -854.50832 176000 -8076.9328 -8076.9328 -8156.9917 -8156.9917 309.83592 309.83592 23378.464 23378.464 200.62206 200.62206 Loop time of 17.5538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.968 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 | 17.35 | 17.35 | 17.35 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.23 Output | 5.7603e-05 | 5.7603e-05 | 5.7603e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.81 Other | | 0.02073 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831.0 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.415500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841458130359, Press = -0.392003387703263 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8076.9328 -8076.9328 -8156.9917 -8156.9917 309.83592 309.83592 23378.464 23378.464 200.62206 200.62206 177000 -8078.2956 -8078.2956 -8158.1144 -8158.1144 308.907 308.907 23360.689 23360.689 1133.842 1133.842 Loop time of 17.4997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.144 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040467 | 0.040467 | 0.040467 | 0.0 | 0.23 Output | 5.7429e-05 | 5.7429e-05 | 5.7429e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138960.0 ave 138960 max 138960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138960 Ave neighs/atom = 69.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846013493823, Press = -0.719039330851968 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8078.2956 -8078.2956 -8158.1144 -8158.1144 308.907 308.907 23360.689 23360.689 1133.842 1133.842 178000 -8075.3264 -8075.3264 -8157.211 -8157.211 316.90181 316.90181 23399.44 23399.44 -1389.6904 -1389.6904 Loop time of 17.5163 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.866 hours/ns, 57.090 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 | 17.313 | 17.313 | 17.313 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040507 | 0.040507 | 0.040507 | 0.0 | 0.23 Output | 4.6623e-05 | 4.6623e-05 | 4.6623e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02054 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980.0 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 69.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847051405644, Press = -0.883091082260346 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8075.3264 -8075.3264 -8157.211 -8157.211 316.90181 316.90181 23399.44 23399.44 -1389.6904 -1389.6904 179000 -8078.5742 -8078.5742 -8157.0882 -8157.0882 303.85764 303.85764 23395.347 23395.347 -1195.7635 -1195.7635 Loop time of 17.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.115 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 | 17.305 | 17.305 | 17.305 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 0.23 Output | 3.9532e-05 | 3.9532e-05 | 3.9532e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138784.0 ave 138784 max 138784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138784 Ave neighs/atom = 69.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857288307119, Press = -0.0902745949717689 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8078.5742 -8078.5742 -8157.0882 -8157.0882 303.85764 303.85764 23395.347 23395.347 -1195.7635 -1195.7635 180000 -8079.867 -8079.867 -8160.2196 -8160.2196 310.97311 310.97311 23327.361 23327.361 2986.9491 2986.9491 Loop time of 17.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.045 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 | 17.327 | 17.327 | 17.327 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.23 Output | 4.6047e-05 | 4.6047e-05 | 4.6047e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.81 Other | | 0.02053 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138744.0 ave 138744 max 138744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138744 Ave neighs/atom = 69.372000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872596537204, Press = -0.4533537599697 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8079.867 -8079.867 -8160.2196 -8160.2196 310.97311 310.97311 23327.361 23327.361 2986.9491 2986.9491 181000 -8077.2883 -8077.2883 -8158.3479 -8158.3479 313.70915 313.70915 23384.333 23384.333 -673.14782 -673.14782 Loop time of 17.5108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.108 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 0.23 Output | 4.485e-05 | 4.485e-05 | 4.485e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153.0 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 69.576500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869866248093, Press = -0.918112374597761 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8077.2883 -8077.2883 -8158.3479 -8158.3479 313.70915 313.70915 23384.333 23384.333 -673.14782 -673.14782 182000 -8081.8083 -8081.8083 -8160.3578 -8160.3578 303.99484 303.99484 23378.939 23378.939 -402.31331 -402.31331 Loop time of 17.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.23 Output | 3.9531e-05 | 3.9531e-05 | 3.9531e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138895.0 ave 138895 max 138895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138895 Ave neighs/atom = 69.447500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856602636801, Press = -0.509623446291558 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8081.8083 -8081.8083 -8160.3578 -8160.3578 303.99484 303.99484 23378.939 23378.939 -402.31331 -402.31331 183000 -8076.2633 -8076.2633 -8158.3186 -8158.3186 317.56269 317.56269 23355.276 23355.276 1397.0887 1397.0887 Loop time of 17.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.118 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040811 | 0.040811 | 0.040811 | 0.0 | 0.23 Output | 4.514e-05 | 4.514e-05 | 4.514e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785.0 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 69.392500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847725930181, Press = -0.575987834351088 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8076.2633 -8076.2633 -8158.3186 -8158.3186 317.56269 317.56269 23355.276 23355.276 1397.0887 1397.0887 184000 -8082.5343 -8082.5343 -8160.5699 -8160.5699 302.00597 302.00597 23390.98 23390.98 -1330.4444 -1330.4444 Loop time of 17.5039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 0.23 Output | 5.5519e-05 | 5.5519e-05 | 5.5519e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013.0 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 69.506500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837897272429, Press = -0.906175539098537 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8082.5343 -8082.5343 -8160.5699 -8160.5699 302.00597 302.00597 23390.98 23390.98 -1330.4444 -1330.4444 185000 -8077.3787 -8077.3787 -8157.7704 -8157.7704 311.12401 311.12401 23396.027 23396.027 -1100.0945 -1100.0945 Loop time of 17.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040601 | 0.040601 | 0.040601 | 0.0 | 0.23 Output | 4.4037e-05 | 4.4037e-05 | 4.4037e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138691.0 ave 138691 max 138691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138691 Ave neighs/atom = 69.345500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832181236151, Press = -0.115424050302734 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8077.3787 -8077.3787 -8157.7704 -8157.7704 311.12401 311.12401 23396.027 23396.027 -1100.0945 -1100.0945 186000 -8078.8769 -8078.8769 -8160.8193 -8160.8193 317.12538 317.12538 23328.149 23328.149 3040.0651 3040.0651 Loop time of 17.488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.182 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.23 Output | 4.3317e-05 | 4.3317e-05 | 4.3317e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805.0 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 69.402500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825821747126, Press = -0.628747858920519 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8078.8769 -8078.8769 -8160.8193 -8160.8193 317.12538 317.12538 23328.149 23328.149 3040.0651 3040.0651 187000 -8076.9266 -8076.9266 -8159.017 -8159.017 317.69805 317.69805 23388.706 23388.706 -637.86033 -637.86033 Loop time of 17.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.23 Output | 4.4105e-05 | 4.4105e-05 | 4.4105e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139159.0 ave 139159 max 139159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139159 Ave neighs/atom = 69.579500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826390090402, Press = -0.764493163052211 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8076.9266 -8076.9266 -8159.017 -8159.017 317.69805 317.69805 23388.706 23388.706 -637.86033 -637.86033 188000 -8079.3505 -8079.3505 -8158.4553 -8158.4553 306.14359 306.14359 23375.12 23375.12 1.6290044 1.6290044 Loop time of 17.473 on 1 procs for 1000 steps with 2000 atoms Performance: 4.945 ns/day, 4.854 hours/ns, 57.231 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 | 17.27 | 17.27 | 17.27 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040481 | 0.040481 | 0.040481 | 0.0 | 0.23 Output | 4.5548e-05 | 4.5548e-05 | 4.5548e-05 | 0.0 | 0.00 Modify | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.81 Other | | 0.02054 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138702.0 ave 138702 max 138702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138702 Ave neighs/atom = 69.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831035242069, Press = -0.515500272389643 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8079.3505 -8079.3505 -8158.4553 -8158.4553 306.14359 306.14359 23375.12 23375.12 1.6290044 1.6290044 189000 -8076.295 -8076.295 -8159.2531 -8159.2531 321.05645 321.05645 23374.322 23374.322 175.99683 175.99683 Loop time of 17.5249 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.062 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.23 Output | 3.8184e-05 | 3.8184e-05 | 3.8184e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138911.0 ave 138911 max 138911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138911 Ave neighs/atom = 69.455500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84071687232, Press = -0.668229906078294 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8076.295 -8076.295 -8159.2531 -8159.2531 321.05645 321.05645 23374.322 23374.322 175.99683 175.99683 190000 -8081.3524 -8081.3524 -8160.3857 -8160.3857 305.867 305.867 23394.036 23394.036 -1319.6422 -1319.6422 Loop time of 17.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.122 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 | 17.303 | 17.303 | 17.303 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040559 | 0.040559 | 0.040559 | 0.0 | 0.23 Output | 4.4948e-05 | 4.4948e-05 | 4.4948e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.81 Other | | 0.02055 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884.0 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 69.442000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847761583755, Press = -0.699778405270298 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8081.3524 -8081.3524 -8160.3857 -8160.3857 305.867 305.867 23394.036 23394.036 -1319.6422 -1319.6422 191000 -8077.4633 -8077.4633 -8158.2351 -8158.2351 312.59502 312.59502 23389.53 23389.53 -784.86453 -784.86453 Loop time of 17.4685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.946 ns/day, 4.852 hours/ns, 57.246 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 | 17.265 | 17.265 | 17.265 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 0.23 Output | 5.6568e-05 | 5.6568e-05 | 5.6568e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805.0 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 69.402500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837072383716, Press = -0.349994599964235 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8077.4633 -8077.4633 -8158.2351 -8158.2351 312.59502 312.59502 23389.53 23389.53 -784.86453 -784.86453 192000 -8081.2287 -8081.2287 -8162.5104 -8162.5104 314.5686 314.5686 23332.389 23332.389 2360.6699 2360.6699 Loop time of 17.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 4.946 ns/day, 4.852 hours/ns, 57.247 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 | 17.265 | 17.265 | 17.265 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 0.23 Output | 4.5344e-05 | 4.5344e-05 | 4.5344e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138919.0 ave 138919 max 138919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138919 Ave neighs/atom = 69.459500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829878872147, Press = -0.777647697767313 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8081.2287 -8081.2287 -8162.5104 -8162.5104 314.5686 314.5686 23332.389 23332.389 2360.6699 2360.6699 193000 -8077.5394 -8077.5394 -8156.3245 -8156.3245 304.90674 304.90674 23403.081 23403.081 -1581.3435 -1581.3435 Loop time of 17.5295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.047 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 | 17.326 | 17.326 | 17.326 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040595 | 0.040595 | 0.040595 | 0.0 | 0.23 Output | 4.5593e-05 | 4.5593e-05 | 4.5593e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138964.0 ave 138964 max 138964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138964 Ave neighs/atom = 69.482000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826577844876, Press = -1.06452355394638 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8077.5394 -8077.5394 -8156.3245 -8156.3245 304.90674 304.90674 23403.081 23403.081 -1581.3435 -1581.3435 194000 -8079.3087 -8079.3087 -8160.1476 -8160.1476 312.85524 312.85524 23382.137 23382.137 -629.35351 -629.35351 Loop time of 17.4989 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.147 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040646 | 0.040646 | 0.040646 | 0.0 | 0.23 Output | 3.8861e-05 | 3.8861e-05 | 3.8861e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138834.0 ave 138834 max 138834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138834 Ave neighs/atom = 69.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830866176209, Press = -0.416350372033262 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8079.3087 -8079.3087 -8160.1476 -8160.1476 312.85524 312.85524 23382.137 23382.137 -629.35351 -629.35351 195000 -8078.83 -8078.83 -8159.1458 -8159.1458 310.8304 310.8304 23360.48 23360.48 1368.0028 1368.0028 Loop time of 17.5018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.137 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.23 Output | 4.5039e-05 | 4.5039e-05 | 4.5039e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138763.0 ave 138763 max 138763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138763 Ave neighs/atom = 69.381500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830177561966, Press = -0.52678367980124 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8078.83 -8078.83 -8159.1458 -8159.1458 310.8304 310.8304 23360.48 23360.48 1368.0028 1368.0028 196000 -8078.5391 -8078.5391 -8161.6336 -8161.6336 321.58414 321.58414 23383.171 23383.171 -377.37556 -377.37556 Loop time of 17.513 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.100 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.23 Output | 3.9572e-05 | 3.9572e-05 | 3.9572e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138960.0 ave 138960 max 138960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138960 Ave neighs/atom = 69.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84469557713, Press = -0.876655255631551 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8078.5391 -8078.5391 -8161.6336 -8161.6336 321.58414 321.58414 23383.171 23383.171 -377.37556 -377.37556 197000 -8075.1623 -8075.1623 -8156.0858 -8156.0858 313.1824 313.1824 23424.533 23424.533 -2587.444 -2587.444 Loop time of 17.5048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.127 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 | 17.302 | 17.302 | 17.302 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040459 | 0.040459 | 0.040459 | 0.0 | 0.23 Output | 6.2624e-05 | 6.2624e-05 | 6.2624e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138712.0 ave 138712 max 138712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138712 Ave neighs/atom = 69.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854259508197, Press = -0.362297772137238 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8075.1623 -8075.1623 -8156.0858 -8156.0858 313.1824 313.1824 23424.533 23424.533 -2587.444 -2587.444 198000 -8079.0246 -8079.0246 -8157.8127 -8157.8127 304.91812 304.91812 23312.092 23312.092 4523.7168 4523.7168 Loop time of 17.4885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.180 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 | 17.286 | 17.286 | 17.286 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040337 | 0.040337 | 0.040337 | 0.0 | 0.23 Output | 6.0016e-05 | 6.0016e-05 | 6.0016e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02053 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795.0 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 69.397500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862400543292, Press = -0.229028381529523 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8079.0246 -8079.0246 -8157.8127 -8157.8127 304.91812 304.91812 23312.092 23312.092 4523.7168 4523.7168 199000 -8078.072 -8078.072 -8156.2205 -8156.2205 302.44268 302.44268 23380.613 23380.613 303.19604 303.19604 Loop time of 17.5038 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04089 | 0.04089 | 0.04089 | 0.0 | 0.23 Output | 3.9092e-05 | 3.9092e-05 | 3.9092e-05 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202.0 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 69.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862394341682, Press = -0.710263328443196 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8078.072 -8078.072 -8156.2205 -8156.2205 302.44268 302.44268 23380.613 23380.613 303.19604 303.19604 200000 -8074.7897 -8074.7897 -8160.1938 -8160.1938 330.52266 330.52266 23401.557 23401.557 -1541.1918 -1541.1918 Loop time of 17.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.23 Output | 4.4544e-05 | 4.4544e-05 | 4.4544e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819.0 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 69.409500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867005045282, Press = -0.59491729667803 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8074.7897 -8074.7897 -8160.1938 -8160.1938 330.52266 330.52266 23401.557 23401.557 -1541.1918 -1541.1918 201000 -8081.3047 -8081.3047 -8159.2136 -8159.2136 301.51552 301.51552 23382.722 23382.722 -261.37944 -261.37944 Loop time of 17.4827 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.279 | 17.279 | 17.279 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.23 Output | 3.8825e-05 | 3.8825e-05 | 3.8825e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138636.0 ave 138636 max 138636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138636 Ave neighs/atom = 69.318000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866594683727, Press = -0.361081450083858 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8081.3047 -8081.3047 -8159.2136 -8159.2136 301.51552 301.51552 23382.722 23382.722 -261.37944 -261.37944 202000 -8076.9733 -8076.9733 -8158.2149 -8158.2149 314.41341 314.41341 23347.945 23347.945 2083.0857 2083.0857 Loop time of 17.4999 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.143 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040649 | 0.040649 | 0.040649 | 0.0 | 0.23 Output | 4.4807e-05 | 4.4807e-05 | 4.4807e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138759.0 ave 138759 max 138759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138759 Ave neighs/atom = 69.379500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853901121929, Press = -0.69113985390036 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8076.9733 -8076.9733 -8158.2149 -8158.2149 314.41341 314.41341 23347.945 23347.945 2083.0857 2083.0857 203000 -8082.6863 -8082.6863 -8162.456 -8162.456 308.71695 308.71695 23406.186 23406.186 -2303.1128 -2303.1128 Loop time of 17.533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.035 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 | 17.33 | 17.33 | 17.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.23 Output | 3.9074e-05 | 3.9074e-05 | 3.9074e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139079.0 ave 139079 max 139079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139079 Ave neighs/atom = 69.539500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848219587107, Press = -0.966926623612645 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8082.6863 -8082.6863 -8162.456 -8162.456 308.71695 308.71695 23406.186 23406.186 -2303.1128 -2303.1128 204000 -8075.7767 -8075.7767 -8158.6276 -8158.6276 320.64146 320.64146 23400.853 23400.853 -1486.2156 -1486.2156 Loop time of 17.491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.172 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 | 17.288 | 17.288 | 17.288 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040555 | 0.040555 | 0.040555 | 0.0 | 0.23 Output | 6.2467e-05 | 6.2467e-05 | 6.2467e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138420.0 ave 138420 max 138420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138420 Ave neighs/atom = 69.210000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842101423182, Press = -0.0464808048011698 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8075.7767 -8075.7767 -8158.6276 -8158.6276 320.64146 320.64146 23400.853 23400.853 -1486.2156 -1486.2156 205000 -8079.9899 -8079.9899 -8161.2314 -8161.2314 314.41297 314.41297 23340.703 23340.703 2213.2928 2213.2928 Loop time of 17.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040534 | 0.040534 | 0.040534 | 0.0 | 0.23 Output | 4.759e-05 | 4.759e-05 | 4.759e-05 | 0.0 | 0.00 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138706.0 ave 138706 max 138706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138706 Ave neighs/atom = 69.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851568392197, Press = -0.509701877726357 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8079.9899 -8079.9899 -8161.2314 -8161.2314 314.41297 314.41297 23340.703 23340.703 2213.2928 2213.2928 206000 -8075.7726 -8075.7726 -8159.2989 -8159.2989 323.25517 323.25517 23380.448 23380.448 -84.215323 -84.215323 Loop time of 17.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.099 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.23 Output | 3.963e-05 | 3.963e-05 | 3.963e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138983.0 ave 138983 max 138983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138983 Ave neighs/atom = 69.491500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854275957959, Press = -0.656101215354735 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8075.7726 -8075.7726 -8159.2989 -8159.2989 323.25517 323.25517 23380.448 23380.448 -84.215323 -84.215323 207000 -8077.4163 -8077.4163 -8158.1968 -8158.1968 312.62892 312.62892 23388.852 23388.852 -657.33803 -657.33803 Loop time of 17.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.121 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040453 | 0.040453 | 0.040453 | 0.0 | 0.23 Output | 4.6291e-05 | 4.6291e-05 | 4.6291e-05 | 0.0 | 0.00 Modify | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812.0 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 69.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867839787603, Press = -0.527013549205022 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8077.4163 -8077.4163 -8158.1968 -8158.1968 312.62892 312.62892 23388.852 23388.852 -657.33803 -657.33803 208000 -8076.064 -8076.064 -8157.4925 -8157.4925 315.1369 315.1369 23366.186 23366.186 709.37027 709.37027 Loop time of 17.527 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.869 hours/ns, 57.055 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040629 | 0.040629 | 0.040629 | 0.0 | 0.23 Output | 3.9604e-05 | 3.9604e-05 | 3.9604e-05 | 0.0 | 0.00 Modify | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138676.0 ave 138676 max 138676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138676 Ave neighs/atom = 69.338000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876117926066, Press = -0.273508853415346 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8076.064 -8076.064 -8157.4925 -8157.4925 315.1369 315.1369 23366.186 23366.186 709.37027 709.37027 209000 -8079.6076 -8079.6076 -8159.833 -8159.833 310.48031 310.48031 23338.232 23338.232 2371.788 2371.788 Loop time of 17.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.139 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 | 17.298 | 17.298 | 17.298 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040494 | 0.040494 | 0.040494 | 0.0 | 0.23 Output | 4.5131e-05 | 4.5131e-05 | 4.5131e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02053 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913.0 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 69.456500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879369766454, Press = -0.966900065807775 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8079.6076 -8079.6076 -8159.833 -8159.833 310.48031 310.48031 23338.232 23338.232 2371.788 2371.788 210000 -8078.1762 -8078.1762 -8158.8929 -8158.8929 312.38186 312.38186 23398.864 23398.864 -1441.4092 -1441.4092 Loop time of 17.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.23 Output | 4.3795e-05 | 4.3795e-05 | 4.3795e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139039.0 ave 139039 max 139039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139039 Ave neighs/atom = 69.519500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865241980612, Press = -0.59061672938314 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8078.1762 -8078.1762 -8158.8929 -8158.8929 312.38186 312.38186 23398.864 23398.864 -1441.4092 -1441.4092 211000 -8080.0979 -8080.0979 -8161.8575 -8161.8575 316.41811 316.41811 23366.868 23366.868 332.94341 332.94341 Loop time of 17.504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040578 | 0.040578 | 0.040578 | 0.0 | 0.23 Output | 5.5661e-05 | 5.5661e-05 | 5.5661e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809.0 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 69.404500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869275585141, Press = -0.416877256524166 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8080.0979 -8080.0979 -8161.8575 -8161.8575 316.41811 316.41811 23366.868 23366.868 332.94341 332.94341 212000 -8072.6744 -8072.6744 -8156.5181 -8156.5181 324.48368 324.48368 23377.506 23377.506 463.12307 463.12307 Loop time of 17.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.121 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.23 Output | 4.5102e-05 | 4.5102e-05 | 4.5102e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138740.0 ave 138740 max 138740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138740 Ave neighs/atom = 69.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877621757421, Press = -0.558217987537821 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8072.6744 -8072.6744 -8156.5181 -8156.5181 324.48368 324.48368 23377.506 23377.506 463.12307 463.12307 213000 -8078.8237 -8078.8237 -8158.7877 -8158.7877 309.46907 309.46907 23411.468 23411.468 -2408.6024 -2408.6024 Loop time of 17.5216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.23 Output | 3.8901e-05 | 3.8901e-05 | 3.8901e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02052 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898.0 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 69.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889896738033, Press = -0.775694470490616 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8078.8237 -8078.8237 -8158.7877 -8158.7877 309.46907 309.46907 23411.468 23411.468 -2408.6024 -2408.6024 214000 -8075.8949 -8075.8949 -8158.0536 -8158.0536 317.96257 317.96257 23399.513 23399.513 -1446.5959 -1446.5959 Loop time of 17.5126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.102 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040455 | 0.040455 | 0.040455 | 0.0 | 0.23 Output | 4.4782e-05 | 4.4782e-05 | 4.4782e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138674.0 ave 138674 max 138674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138674 Ave neighs/atom = 69.337000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900185391882, Press = 0.0627656482339481 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8075.8949 -8075.8949 -8158.0536 -8158.0536 317.96257 317.96257 23399.513 23399.513 -1446.5959 -1446.5959 215000 -8080.8225 -8080.8225 -8160.9555 -8160.9555 310.12322 310.12322 23337.455 23337.455 2522.1999 2522.1999 Loop time of 17.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.151 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 0.23 Output | 3.9895e-05 | 3.9895e-05 | 3.9895e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138802.0 ave 138802 max 138802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138802 Ave neighs/atom = 69.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8976047066, Press = -0.593022371151067 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8080.8225 -8080.8225 -8160.9555 -8160.9555 310.12322 310.12322 23337.455 23337.455 2522.1999 2522.1999 216000 -8073.2538 -8073.2538 -8155.4711 -8155.4711 318.18948 318.18948 23399.92 23399.92 -1208.1552 -1208.1552 Loop time of 17.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.108 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 | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040757 | 0.040757 | 0.040757 | 0.0 | 0.23 Output | 4.4967e-05 | 4.4967e-05 | 4.4967e-05 | 0.0 | 0.00 Modify | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138887.0 ave 138887 max 138887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138887 Ave neighs/atom = 69.443500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897601673037, Press = -0.589545232070272 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8073.2538 -8073.2538 -8155.4711 -8155.4711 318.18948 318.18948 23399.92 23399.92 -1208.1552 -1208.1552 217000 -8079.7775 -8079.7775 -8161.2407 -8161.2407 315.27113 315.27113 23399.972 23399.972 -1627.2611 -1627.2611 Loop time of 17.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040596 | 0.040596 | 0.040596 | 0.0 | 0.23 Output | 4.4536e-05 | 4.4536e-05 | 4.4536e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02057 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138741.0 ave 138741 max 138741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138741 Ave neighs/atom = 69.370500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897101842286, Press = -0.193447441959596 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8079.7775 -8079.7775 -8161.2407 -8161.2407 315.27113 315.27113 23399.972 23399.972 -1627.2611 -1627.2611 218000 -8077.2808 -8077.2808 -8158.7441 -8158.7441 315.27128 315.27128 23357.134 23357.134 1213.5885 1213.5885 Loop time of 17.5053 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.863 hours/ns, 57.126 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 | 17.302 | 17.302 | 17.302 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04082 | 0.04082 | 0.04082 | 0.0 | 0.23 Output | 5.5966e-05 | 5.5966e-05 | 5.5966e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.81 Other | | 0.02054 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138653.0 ave 138653 max 138653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138653 Ave neighs/atom = 69.326500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889352315024, Press = -0.554756216377224 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8077.2808 -8077.2808 -8158.7441 -8158.7441 315.27128 315.27128 23357.134 23357.134 1213.5885 1213.5885 219000 -8078.5174 -8078.5174 -8157.4902 -8157.4902 305.63303 305.63303 23395.048 23395.048 -1008.3551 -1008.3551 Loop time of 17.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.867 hours/ns, 57.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.317 | 17.317 | 17.317 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040538 | 0.040538 | 0.040538 | 0.0 | 0.23 Output | 4.5153e-05 | 4.5153e-05 | 4.5153e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025.0 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 69.512500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876447480484, Press = -0.847953898700415 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8078.5174 -8078.5174 -8157.4902 -8157.4902 305.63303 305.63303 23395.048 23395.048 -1008.3551 -1008.3551 220000 -8079.8939 -8079.8939 -8158.6412 -8158.6412 304.7603 304.7603 23408.304 23408.304 -2374.8332 -2374.8332 Loop time of 17.4977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.150 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 0.23 Output | 3.8978e-05 | 3.8978e-05 | 3.8978e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138689.0 ave 138689 max 138689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138689 Ave neighs/atom = 69.344500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877027584455, Press = 0.0236868833820626 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8079.8939 -8079.8939 -8158.6412 -8158.6412 304.7603 304.7603 23408.304 23408.304 -2374.8332 -2374.8332 221000 -8077.9727 -8077.9727 -8158.9034 -8158.9034 313.21036 313.21036 23353.218 23353.218 1657.9022 1657.9022 Loop time of 17.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 0.23 Output | 4.4932e-05 | 4.4932e-05 | 4.4932e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138751.0 ave 138751 max 138751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138751 Ave neighs/atom = 69.375500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873892241183, Press = -0.452989946772172 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8077.9727 -8077.9727 -8158.9034 -8158.9034 313.21036 313.21036 23353.218 23353.218 1657.9022 1657.9022 222000 -8080.4802 -8080.4802 -8160.8129 -8160.8129 310.89584 310.89584 23389.605 23389.605 -1082.5683 -1082.5683 Loop time of 17.5151 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 0.23 Output | 4.627e-05 | 4.627e-05 | 4.627e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962.0 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876940301361, Press = -0.590485948623499 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8080.4802 -8080.4802 -8160.8129 -8160.8129 310.89584 310.89584 23389.605 23389.605 -1082.5683 -1082.5683 223000 -8077.3846 -8077.3846 -8158.7666 -8158.7666 314.95639 314.95639 23387.57 23387.57 -936.70417 -936.70417 Loop time of 17.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.131 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.23 Output | 3.9088e-05 | 3.9088e-05 | 3.9088e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138689.0 ave 138689 max 138689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138689 Ave neighs/atom = 69.344500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877125479125, Press = -0.46258640778431 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8077.3846 -8077.3846 -8158.7666 -8158.7666 314.95639 314.95639 23387.57 23387.57 -936.70417 -936.70417 224000 -8078.5746 -8078.5746 -8159.6453 -8159.6453 313.7522 313.7522 23357.372 23357.372 1295.1773 1295.1773 Loop time of 17.5262 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.057 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040585 | 0.040585 | 0.040585 | 0.0 | 0.23 Output | 4.5587e-05 | 4.5587e-05 | 4.5587e-05 | 0.0 | 0.00 Modify | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785.0 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 69.392500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867048693046, Press = -0.160950281924865 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8078.5746 -8078.5746 -8159.6453 -8159.6453 313.7522 313.7522 23357.372 23357.372 1295.1773 1295.1773 225000 -8077.1187 -8077.1187 -8158.0067 -8158.0067 313.04459 313.04459 23357.756 23357.756 1152.7158 1152.7158 Loop time of 17.4934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.165 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 | 17.29 | 17.29 | 17.29 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 0.23 Output | 6.1977e-05 | 6.1977e-05 | 6.1977e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139027.0 ave 139027 max 139027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139027 Ave neighs/atom = 69.513500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864937298993, Press = -0.808408580085828 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8077.1187 -8077.1187 -8158.0067 -8158.0067 313.04459 313.04459 23357.756 23357.756 1152.7158 1152.7158 226000 -8079.2837 -8079.2837 -8159.1559 -8159.1559 309.11339 309.11339 23423.983 23423.983 -3261.8265 -3261.8265 Loop time of 17.5023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.135 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.23 Output | 4.4359e-05 | 4.4359e-05 | 4.4359e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139028.0 ave 139028 max 139028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139028 Ave neighs/atom = 69.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851763262091, Press = -0.375190386122351 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8079.2837 -8079.2837 -8159.1559 -8159.1559 309.11339 309.11339 23423.983 23423.983 -3261.8265 -3261.8265 227000 -8078.7067 -8078.7067 -8159.5597 -8159.5597 312.90973 312.90973 23362.961 23362.961 877.51829 877.51829 Loop time of 17.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.081 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 | 17.316 | 17.316 | 17.316 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040691 | 0.040691 | 0.040691 | 0.0 | 0.23 Output | 5.8802e-05 | 5.8802e-05 | 5.8802e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138522.0 ave 138522 max 138522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138522 Ave neighs/atom = 69.261000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849580466974, Press = -0.124108890099405 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8078.7067 -8078.7067 -8159.5597 -8159.5597 312.90973 312.90973 23362.961 23362.961 877.51829 877.51829 228000 -8080.1525 -8080.1525 -8161.4759 -8161.4759 314.72988 314.72988 23367.963 23367.963 177.10594 177.10594 Loop time of 17.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 0.23 Output | 4.3479e-05 | 4.3479e-05 | 4.3479e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02053 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879.0 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.439500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836599472149, Press = -0.56715459638096 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8080.1525 -8080.1525 -8161.4759 -8161.4759 314.72988 314.72988 23367.963 23367.963 177.10594 177.10594 229000 -8079.5932 -8079.5932 -8160.3342 -8160.3342 312.47589 312.47589 23377.394 23377.394 -192.62274 -192.62274 Loop time of 17.5235 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.066 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 | 17.32 | 17.32 | 17.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.23 Output | 4.6417e-05 | 4.6417e-05 | 4.6417e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138895.0 ave 138895 max 138895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138895 Ave neighs/atom = 69.447500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843660149749, Press = -0.298712029067297 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8079.5932 -8079.5932 -8160.3342 -8160.3342 312.47589 312.47589 23377.394 23377.394 -192.62274 -192.62274 230000 -8078.7623 -8078.7623 -8160.4912 -8160.4912 316.29936 316.29936 23345.508 23345.508 1855.0312 1855.0312 Loop time of 17.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.131 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040554 | 0.040554 | 0.040554 | 0.0 | 0.23 Output | 3.926e-05 | 3.926e-05 | 3.926e-05 | 0.0 | 0.00 Modify | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782.0 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 69.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84819958271, Press = -0.344273828967703 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8078.7623 -8078.7623 -8160.4912 -8160.4912 316.29936 316.29936 23345.508 23345.508 1855.0312 1855.0312 231000 -8082.0669 -8082.0669 -8161.532 -8161.532 307.53828 307.53828 23399.178 23399.178 -1988.8717 -1988.8717 Loop time of 17.496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.23 Output | 4.4634e-05 | 4.4634e-05 | 4.4634e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138921.0 ave 138921 max 138921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138921 Ave neighs/atom = 69.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849305986353, Press = -0.888415869737157 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8082.0669 -8082.0669 -8161.532 -8161.532 307.53828 307.53828 23399.178 23399.178 -1988.8717 -1988.8717 232000 -8077.4342 -8077.4342 -8159.7206 -8159.7206 318.45685 318.45685 23409.779 23409.779 -2246.4616 -2246.4616 Loop time of 17.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 0.23 Output | 5.6724e-05 | 5.6724e-05 | 5.6724e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138427.0 ave 138427 max 138427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138427 Ave neighs/atom = 69.213500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838175218868, Press = 0.0591672114213857 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8077.4342 -8077.4342 -8159.7206 -8159.7206 318.45685 318.45685 23409.779 23409.779 -2246.4616 -2246.4616 233000 -8079.9792 -8079.9792 -8160.0728 -8160.0728 309.97049 309.97049 23334.06 23334.06 2809.416 2809.416 Loop time of 17.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.060 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 0.23 Output | 5.0253e-05 | 5.0253e-05 | 5.0253e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.02054 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661.0 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.330500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839548194351, Press = -0.431501767869124 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8079.9792 -8079.9792 -8160.0728 -8160.0728 309.97049 309.97049 23334.06 23334.06 2809.416 2809.416 234000 -8076.4375 -8076.4375 -8159.4373 -8159.4373 321.21753 321.21753 23371.184 23371.184 355.0958 355.0958 Loop time of 17.495 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.159 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 | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.23 Output | 4.5652e-05 | 4.5652e-05 | 4.5652e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139036.0 ave 139036 max 139036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139036 Ave neighs/atom = 69.518000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828317703088, Press = -0.592262671679001 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8076.4375 -8076.4375 -8159.4373 -8159.4373 321.21753 321.21753 23371.184 23371.184 355.0958 355.0958 235000 -8079.3019 -8079.3019 -8160.831 -8160.831 315.52609 315.52609 23389.78 23389.78 -1261.7697 -1261.7697 Loop time of 17.4706 on 1 procs for 1000 steps with 2000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.239 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 | 17.267 | 17.267 | 17.267 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04073 | 0.04073 | 0.04073 | 0.0 | 0.23 Output | 3.9238e-05 | 3.9238e-05 | 3.9238e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138890.0 ave 138890 max 138890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138890 Ave neighs/atom = 69.445000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829491577197, Press = -0.330706344697885 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8079.3019 -8079.3019 -8160.831 -8160.831 315.52609 315.52609 23389.78 23389.78 -1261.7697 -1261.7697 236000 -8075.0421 -8075.0421 -8158.2441 -8158.2441 322.0005 322.0005 23346.352 23346.352 2295.9202 2295.9202 Loop time of 17.5054 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.863 hours/ns, 57.125 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 | 17.302 | 17.302 | 17.302 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 0.23 Output | 4.4891e-05 | 4.4891e-05 | 4.4891e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138691.0 ave 138691 max 138691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138691 Ave neighs/atom = 69.345500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839884647199, Press = -0.431779079382848 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8075.0421 -8075.0421 -8158.2441 -8158.2441 322.0005 322.0005 23346.352 23346.352 2295.9202 2295.9202 237000 -8079.6287 -8079.6287 -8158.9691 -8158.9691 307.05541 307.05541 23398.365 23398.365 -1353.546 -1353.546 Loop time of 17.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.131 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.23 Output | 3.9869e-05 | 3.9869e-05 | 3.9869e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138993.0 ave 138993 max 138993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138993 Ave neighs/atom = 69.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838285507499, Press = -0.92366036719739 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8079.6287 -8079.6287 -8158.9691 -8158.9691 307.05541 307.05541 23398.365 23398.365 -1353.546 -1353.546 238000 -8078.5845 -8078.5845 -8160.2119 -8160.2119 315.90633 315.90633 23394.054 23394.054 -1190.5895 -1190.5895 Loop time of 17.5235 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.066 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 | 17.32 | 17.32 | 17.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.23 Output | 6.2515e-05 | 6.2515e-05 | 6.2515e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138814.0 ave 138814 max 138814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138814 Ave neighs/atom = 69.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835356394114, Press = -0.253642575472882 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8078.5845 -8078.5845 -8160.2119 -8160.2119 315.90633 315.90633 23394.054 23394.054 -1190.5895 -1190.5895 239000 -8077.5453 -8077.5453 -8159.1722 -8159.1722 315.90464 315.90464 23349.556 23349.556 1811.8904 1811.8904 Loop time of 17.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 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 | 17.298 | 17.298 | 17.298 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 0.23 Output | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138678.0 ave 138678 max 138678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138678 Ave neighs/atom = 69.339000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824445276955, Press = -0.271515270296463 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8077.5453 -8077.5453 -8159.1722 -8159.1722 315.90464 315.90464 23349.556 23349.556 1811.8904 1811.8904 240000 -8079.1797 -8079.1797 -8159.7508 -8159.7508 311.81837 311.81837 23369.966 23369.966 52.769118 52.769118 Loop time of 17.509 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.864 hours/ns, 57.113 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040677 | 0.040677 | 0.040677 | 0.0 | 0.23 Output | 4.3992e-05 | 4.3992e-05 | 4.3992e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02057 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138982.0 ave 138982 max 138982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138982 Ave neighs/atom = 69.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831385616307, Press = -0.594341926126338 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8079.1797 -8079.1797 -8159.7508 -8159.7508 311.81837 311.81837 23369.966 23369.966 52.769118 52.769118 241000 -8074.7494 -8074.7494 -8157.2519 -8157.2519 319.2931 319.2931 23399.184 23399.184 -1485.998 -1485.998 Loop time of 17.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.060 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040576 | 0.040576 | 0.040576 | 0.0 | 0.23 Output | 4.5234e-05 | 4.5234e-05 | 4.5234e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02057 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841.0 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 69.420500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840605864592, Press = -0.442903429945452 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8074.7494 -8074.7494 -8157.2519 -8157.2519 319.2931 319.2931 23399.184 23399.184 -1485.998 -1485.998 242000 -8077.3174 -8077.3174 -8158.4921 -8158.4921 314.15445 314.15445 23375.703 23375.703 -15.670696 -15.670696 Loop time of 17.5072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.119 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04086 | 0.04086 | 0.04086 | 0.0 | 0.23 Output | 3.918e-05 | 3.918e-05 | 3.918e-05 | 0.0 | 0.00 Modify | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138687.0 ave 138687 max 138687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138687 Ave neighs/atom = 69.343500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837652877335, Press = -0.386596700401962 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8077.3174 -8077.3174 -8158.4921 -8158.4921 314.15445 314.15445 23375.703 23375.703 -15.670696 -15.670696 243000 -8082.4507 -8082.4507 -8162.7015 -8162.7015 310.57871 310.57871 23362.1 23362.1 152.24123 152.24123 Loop time of 17.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040396 | 0.040396 | 0.040396 | 0.0 | 0.23 Output | 4.552e-05 | 4.552e-05 | 4.552e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02051 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138871.0 ave 138871 max 138871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138871 Ave neighs/atom = 69.435500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831030604052, Press = -0.612229309600886 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8082.4507 -8082.4507 -8162.7015 -8162.7015 310.57871 310.57871 23362.1 23362.1 152.24123 152.24123 244000 -8075.4508 -8075.4508 -8158.047 -8158.047 319.65594 319.65594 23431.527 23431.527 -3949.395 -3949.395 Loop time of 17.5256 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 0.23 Output | 3.918e-05 | 3.918e-05 | 3.918e-05 | 0.0 | 0.00 Modify | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138738.0 ave 138738 max 138738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138738 Ave neighs/atom = 69.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829152580565, Press = -0.478342422929036 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8075.4508 -8075.4508 -8158.047 -8158.047 319.65594 319.65594 23431.527 23431.527 -3949.395 -3949.395 245000 -8079.2323 -8079.2323 -8157.8089 -8157.8089 304.09956 304.09956 23356.167 23356.167 1311.1177 1311.1177 Loop time of 17.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040513 | 0.040513 | 0.040513 | 0.0 | 0.23 Output | 6.6393e-05 | 6.6393e-05 | 6.6393e-05 | 0.0 | 0.00 Modify | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138642.0 ave 138642 max 138642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138642 Ave neighs/atom = 69.321000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827977838242, Press = -0.0323561327934633 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8079.2323 -8079.2323 -8157.8089 -8157.8089 304.09956 304.09956 23356.167 23356.167 1311.1177 1311.1177 246000 -8078.2389 -8078.2389 -8160.3124 -8160.3124 317.63307 317.63307 23365.564 23365.564 789.35185 789.35185 Loop time of 17.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.060 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 0.23 Output | 4.5688e-05 | 4.5688e-05 | 4.5688e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139028.0 ave 139028 max 139028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139028 Ave neighs/atom = 69.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832894776502, Press = -0.60973866881046 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8078.2389 -8078.2389 -8160.3124 -8160.3124 317.63307 317.63307 23365.564 23365.564 789.35185 789.35185 247000 -8076.4449 -8076.4449 -8156.7514 -8156.7514 310.79418 310.79418 23391.014 23391.014 -946.86265 -946.86265 Loop time of 17.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040776 | 0.040776 | 0.040776 | 0.0 | 0.23 Output | 4.0085e-05 | 4.0085e-05 | 4.0085e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138860.0 ave 138860 max 138860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138860 Ave neighs/atom = 69.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830644314079, Press = -0.430159081071477 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8076.4449 -8076.4449 -8156.7514 -8156.7514 310.79418 310.79418 23391.014 23391.014 -946.86265 -946.86265 248000 -8078.5106 -8078.5106 -8159.7571 -8159.7571 314.43262 314.43262 23371.212 23371.212 353.46256 353.46256 Loop time of 17.5236 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.066 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 | 17.32 | 17.32 | 17.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 0.23 Output | 4.5791e-05 | 4.5791e-05 | 4.5791e-05 | 0.0 | 0.00 Modify | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829.0 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 69.414500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831284516694, Press = -0.194430990195422 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8078.5106 -8078.5106 -8159.7571 -8159.7571 314.43262 314.43262 23371.212 23371.212 353.46256 353.46256 249000 -8077.4333 -8077.4333 -8159.8284 -8159.8284 318.87762 318.87762 23357.698 23357.698 1322.0324 1322.0324 Loop time of 17.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.101 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040551 | 0.040551 | 0.040551 | 0.0 | 0.23 Output | 3.9751e-05 | 3.9751e-05 | 3.9751e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830.0 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 69.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831938306304, Press = -0.505838392013482 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8077.4333 -8077.4333 -8159.8284 -8159.8284 318.87762 318.87762 23357.698 23357.698 1322.0324 1322.0324 250000 -8078.8607 -8078.8607 -8158.6077 -8158.6077 308.62905 308.62905 23411.057 23411.057 -2276.5428 -2276.5428 Loop time of 17.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.076 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 | 17.317 | 17.317 | 17.317 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040551 | 0.040551 | 0.040551 | 0.0 | 0.23 Output | 4.4857e-05 | 4.4857e-05 | 4.4857e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869.0 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 69.434500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846591288724, Press = -0.613206894297965 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8078.8607 -8078.8607 -8158.6077 -8158.6077 308.62905 308.62905 23411.057 23411.057 -2276.5428 -2276.5428 251000 -8076.1458 -8076.1458 -8156.6694 -8156.6694 311.6346 311.6346 23399.127 23399.127 -1390.127 -1390.127 Loop time of 17.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 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 | 17.326 | 17.326 | 17.326 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040702 | 0.040702 | 0.040702 | 0.0 | 0.23 Output | 4.5127e-05 | 4.5127e-05 | 4.5127e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138632.0 ave 138632 max 138632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138632 Ave neighs/atom = 69.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849366046234, Press = 0.0222461388785076 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8076.1458 -8076.1458 -8156.6694 -8156.6694 311.6346 311.6346 23399.127 23399.127 -1390.127 -1390.127 252000 -8080.4079 -8080.4079 -8160.9784 -8160.9784 311.81638 311.81638 23300.122 23300.122 4969.2686 4969.2686 Loop time of 17.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 0.23 Output | 5.592e-05 | 5.592e-05 | 5.592e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02047 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138761.0 ave 138761 max 138761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138761 Ave neighs/atom = 69.380500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853725436777, Press = -0.390156954965884 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8080.4079 -8080.4079 -8160.9784 -8160.9784 311.81638 311.81638 23300.122 23300.122 4969.2686 4969.2686 253000 -8075.3818 -8075.3818 -8159.0588 -8159.0588 323.83834 323.83834 23382.395 23382.395 -112.71301 -112.71301 Loop time of 17.5335 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.034 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 | 17.33 | 17.33 | 17.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 0.23 Output | 4.5362e-05 | 4.5362e-05 | 4.5362e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139129.0 ave 139129 max 139129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139129 Ave neighs/atom = 69.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854266813145, Press = -0.558056240660785 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8075.3818 -8075.3818 -8159.0588 -8159.0588 323.83834 323.83834 23382.395 23382.395 -112.71301 -112.71301 254000 -8077.7179 -8077.7179 -8160.8086 -8160.8086 321.5694 321.5694 23382.555 23382.555 -571.45628 -571.45628 Loop time of 17.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.104 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 | 17.309 | 17.309 | 17.309 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.23 Output | 3.9628e-05 | 3.9628e-05 | 3.9628e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138723.0 ave 138723 max 138723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138723 Ave neighs/atom = 69.361500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857170472751, Press = -0.195475905183315 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8077.7179 -8077.7179 -8160.8086 -8160.8086 321.5694 321.5694 23382.555 23382.555 -571.45628 -571.45628 255000 -8077.0896 -8077.0896 -8157.7788 -8157.7788 312.27549 312.27549 23349.623 23349.623 1888.5685 1888.5685 Loop time of 17.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.052 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 | 17.325 | 17.325 | 17.325 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.23 Output | 4.548e-05 | 4.548e-05 | 4.548e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.81 Other | | 0.02054 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138767.0 ave 138767 max 138767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138767 Ave neighs/atom = 69.383500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870156699254, Press = -0.330976153909286 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8077.0896 -8077.0896 -8157.7788 -8157.7788 312.27549 312.27549 23349.623 23349.623 1888.5685 1888.5685 256000 -8076.6166 -8076.6166 -8158.0037 -8158.0037 314.97635 314.97635 23404.525 23404.525 -1570.1882 -1570.1882 Loop time of 17.4967 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.154 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 | 17.293 | 17.293 | 17.293 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040834 | 0.040834 | 0.040834 | 0.0 | 0.23 Output | 5.4338e-05 | 5.4338e-05 | 5.4338e-05 | 0.0 | 0.00 Modify | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138982.0 ave 138982 max 138982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138982 Ave neighs/atom = 69.491000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863775637338, Press = -0.732174501027723 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8076.6166 -8076.6166 -8158.0037 -8158.0037 314.97635 314.97635 23404.525 23404.525 -1570.1882 -1570.1882 257000 -8081.393 -8081.393 -8160.0588 -8160.0588 304.44501 304.44501 23412.931 23412.931 -2583.2877 -2583.2877 Loop time of 17.4893 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.178 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 | 17.286 | 17.286 | 17.286 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.23 Output | 4.4471e-05 | 4.4471e-05 | 4.4471e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138634.0 ave 138634 max 138634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138634 Ave neighs/atom = 69.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859587635437, Press = -0.160041030085319 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8081.393 -8081.393 -8160.0588 -8160.0588 304.44501 304.44501 23412.931 23412.931 -2583.2877 -2583.2877 258000 -8078.1176 -8078.1176 -8157.0809 -8157.0809 305.59608 305.59608 23361.384 23361.384 1088.5041 1088.5041 Loop time of 17.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.145 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040644 | 0.040644 | 0.040644 | 0.0 | 0.23 Output | 4.574e-05 | 4.574e-05 | 4.574e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138516.0 ave 138516 max 138516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138516 Ave neighs/atom = 69.258000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847872215407, Press = -0.292664594947041 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8078.1176 -8078.1176 -8157.0809 -8157.0809 305.59608 305.59608 23361.384 23361.384 1088.5041 1088.5041 259000 -8080.9208 -8080.9208 -8160.7454 -8160.7454 308.92966 308.92966 23389.622 23389.622 -1001.0607 -1001.0607 Loop time of 17.5386 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.017 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 | 17.335 | 17.335 | 17.335 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040853 | 0.040853 | 0.040853 | 0.0 | 0.23 Output | 5.6935e-05 | 5.6935e-05 | 5.6935e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138991.0 ave 138991 max 138991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138991 Ave neighs/atom = 69.495500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845665832696, Press = -0.394763870117787 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8080.9208 -8080.9208 -8160.7454 -8160.7454 308.92966 308.92966 23389.622 23389.622 -1001.0607 -1001.0607 260000 -8077.5499 -8077.5499 -8159.1406 -8159.1406 315.76447 315.76447 23366.613 23366.613 717.50944 717.50944 Loop time of 17.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040487 | 0.040487 | 0.040487 | 0.0 | 0.23 Output | 4.5244e-05 | 4.5244e-05 | 4.5244e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138645.0 ave 138645 max 138645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138645 Ave neighs/atom = 69.322500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840575067253, Press = -0.209738625157827 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8077.5499 -8077.5499 -8159.1406 -8159.1406 315.76447 315.76447 23366.613 23366.613 717.50944 717.50944 261000 -8078.5197 -8078.5197 -8160.4947 -8160.4947 317.25185 317.25185 23338.218 23338.218 2193.1719 2193.1719 Loop time of 17.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.131 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 0.23 Output | 3.8716e-05 | 3.8716e-05 | 3.8716e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.81 Other | | 0.0205 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138924.0 ave 138924 max 138924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138924 Ave neighs/atom = 69.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853198879994, Press = -0.491733256759882 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8078.5197 -8078.5197 -8160.4947 -8160.4947 317.25185 317.25185 23338.218 23338.218 2193.1719 2193.1719 262000 -8076.8317 -8076.8317 -8156.2032 -8156.2032 307.1758 307.1758 23447.09 23447.09 -4779.573 -4779.573 Loop time of 17.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.155 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 | 17.293 | 17.293 | 17.293 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.23 Output | 4.5689e-05 | 4.5689e-05 | 4.5689e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138924.0 ave 138924 max 138924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138924 Ave neighs/atom = 69.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852742142417, Press = -0.617312182769396 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8076.8317 -8076.8317 -8156.2032 -8156.2032 307.1758 307.1758 23447.09 23447.09 -4779.573 -4779.573 263000 -8081.8691 -8081.8691 -8161.8398 -8161.8398 309.49466 309.49466 23375.517 23375.517 -312.64645 -312.64645 Loop time of 17.4881 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.182 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 0.23 Output | 4.4356e-05 | 4.4356e-05 | 4.4356e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02055 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138526.0 ave 138526 max 138526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138526 Ave neighs/atom = 69.263000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848139614884, Press = -0.00597090305260943 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8081.8691 -8081.8691 -8161.8398 -8161.8398 309.49466 309.49466 23375.517 23375.517 -312.64645 -312.64645 264000 -8078.4163 -8078.4163 -8160.4403 -8160.4403 317.44105 317.44105 23354.604 23354.604 1462.9103 1462.9103 Loop time of 17.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.23 Output | 3.9179e-05 | 3.9179e-05 | 3.9179e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138726.0 ave 138726 max 138726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138726 Ave neighs/atom = 69.363000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838757746412, Press = -0.342879562115881 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8078.4163 -8078.4163 -8160.4403 -8160.4403 317.44105 317.44105 23354.604 23354.604 1462.9103 1462.9103 265000 -8078.9979 -8078.9979 -8157.9253 -8157.9253 305.45707 305.45707 23389.849 23389.849 -574.92241 -574.92241 Loop time of 17.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040842 | 0.040842 | 0.040842 | 0.0 | 0.23 Output | 4.4798e-05 | 4.4798e-05 | 4.4798e-05 | 0.0 | 0.00 Modify | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138753.0 ave 138753 max 138753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138753 Ave neighs/atom = 69.376500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836792434812, Press = -0.49488404319759 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8078.9979 -8078.9979 -8157.9253 -8157.9253 305.45707 305.45707 23389.849 23389.849 -574.92241 -574.92241 266000 -8075.3794 -8075.3794 -8157.5799 -8157.5799 318.12443 318.12443 23403.036 23403.036 -1748.1575 -1748.1575 Loop time of 17.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.145 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040428 | 0.040428 | 0.040428 | 0.0 | 0.23 Output | 5.7371e-05 | 5.7371e-05 | 5.7371e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138726.0 ave 138726 max 138726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138726 Ave neighs/atom = 69.363000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832106078498, Press = -0.153115716194814 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8075.3794 -8075.3794 -8157.5799 -8157.5799 318.12443 318.12443 23403.036 23403.036 -1748.1575 -1748.1575 267000 -8079.8718 -8079.8718 -8159.855 -8159.855 309.54296 309.54296 23341.516 23341.516 2160.4026 2160.4026 Loop time of 17.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.067 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 | 17.32 | 17.32 | 17.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 0.23 Output | 4.4353e-05 | 4.4353e-05 | 4.4353e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.81 Other | | 0.02057 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138745.0 ave 138745 max 138745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138745 Ave neighs/atom = 69.372500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842274970187, Press = -0.244328554426159 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8079.8718 -8079.8718 -8159.855 -8159.855 309.54296 309.54296 23341.516 23341.516 2160.4026 2160.4026 268000 -8073.7398 -8073.7398 -8156.8982 -8156.8982 321.83165 321.83165 23386.18 23386.18 -261.68063 -261.68063 Loop time of 17.5323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.038 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 | 17.329 | 17.329 | 17.329 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040397 | 0.040397 | 0.040397 | 0.0 | 0.23 Output | 4.3888e-05 | 4.3888e-05 | 4.3888e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02052 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138924.0 ave 138924 max 138924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138924 Ave neighs/atom = 69.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849313809769, Press = -0.865450973432359 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8073.7398 -8073.7398 -8156.8982 -8156.8982 321.83165 321.83165 23386.18 23386.18 -261.68063 -261.68063 269000 -8078.429 -8078.429 -8160.1233 -8160.1233 316.16562 316.16562 23406.301 23406.301 -2113.5569 -2113.5569 Loop time of 17.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.857 hours/ns, 57.194 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 | 17.281 | 17.281 | 17.281 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040333 | 0.040333 | 0.040333 | 0.0 | 0.23 Output | 4.3186e-05 | 4.3186e-05 | 4.3186e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138851.0 ave 138851 max 138851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138851 Ave neighs/atom = 69.425500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857415216204, Press = -0.176491455788455 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8078.429 -8078.429 -8160.1233 -8160.1233 316.16562 316.16562 23406.301 23406.301 -2113.5569 -2113.5569 270000 -8077.5589 -8077.5589 -8159.2724 -8159.2724 316.23988 316.23988 23360.726 23360.726 1423.9184 1423.9184 Loop time of 17.5022 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.136 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.23 Output | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.81 Other | | 0.02055 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138616.0 ave 138616 max 138616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138616 Ave neighs/atom = 69.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862685881344, Press = -0.162669562462055 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8077.5589 -8077.5589 -8159.2724 -8159.2724 316.23988 316.23988 23360.726 23360.726 1423.9184 1423.9184 271000 -8082.9452 -8082.9452 -8160.2586 -8160.2586 299.21049 299.21049 23352.973 23352.973 1694.6958 1694.6958 Loop time of 17.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.166 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 | 17.29 | 17.29 | 17.29 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040549 | 0.040549 | 0.040549 | 0.0 | 0.23 Output | 3.9708e-05 | 3.9708e-05 | 3.9708e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02061 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868.0 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 69.434000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854117058054, Press = -0.391815083221875 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8082.9452 -8082.9452 -8160.2586 -8160.2586 299.21049 299.21049 23352.973 23352.973 1694.6958 1694.6958 272000 -8075.9761 -8075.9761 -8158.9566 -8158.9566 321.14282 321.14282 23391.752 23391.752 -780.69711 -780.69711 Loop time of 17.5024 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.135 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04089 | 0.04089 | 0.04089 | 0.0 | 0.23 Output | 4.5492e-05 | 4.5492e-05 | 4.5492e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.81 Other | | 0.02068 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138929.0 ave 138929 max 138929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138929 Ave neighs/atom = 69.464500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849473165425, Press = -0.472911633456722 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8075.9761 -8075.9761 -8158.9566 -8158.9566 321.14282 321.14282 23391.752 23391.752 -780.69711 -780.69711 273000 -8075.5072 -8075.5072 -8158.8699 -8158.8699 322.62244 322.62244 23427.704 23427.704 -3362.1656 -3362.1656 Loop time of 17.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.23 Output | 5.5462e-05 | 5.5462e-05 | 5.5462e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138698.0 ave 138698 max 138698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138698 Ave neighs/atom = 69.349000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848357060278, Press = 0.023205894121761 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8075.5072 -8075.5072 -8158.8699 -8158.8699 322.62244 322.62244 23427.704 23427.704 -3362.1656 -3362.1656 274000 -8075.5458 -8075.5458 -8157.1075 -8157.1075 315.65229 315.65229 23326.937 23326.937 3683.6977 3683.6977 Loop time of 17.4914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.288 | 17.288 | 17.288 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040373 | 0.040373 | 0.040373 | 0.0 | 0.23 Output | 4.3835e-05 | 4.3835e-05 | 4.3835e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138705.0 ave 138705 max 138705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138705 Ave neighs/atom = 69.352500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853431428527, Press = -0.0607167496581485 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8075.5458 -8075.5458 -8157.1075 -8157.1075 315.65229 315.65229 23326.937 23326.937 3683.6977 3683.6977 275000 -8083.2808 -8083.2808 -8159.5657 -8159.5657 295.23042 295.23042 23364.959 23364.959 253.87556 253.87556 Loop time of 17.5176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.085 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 | 17.314 | 17.314 | 17.314 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.23 Output | 4.4881e-05 | 4.4881e-05 | 4.4881e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099.0 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 69.549500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847681504233, Press = -0.5302517521994 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8083.2808 -8083.2808 -8159.5657 -8159.5657 295.23042 295.23042 23364.959 23364.959 253.87556 253.87556 276000 -8077.5982 -8077.5982 -8158.2704 -8158.2704 312.20968 312.20968 23403.002 23403.002 -1739.7946 -1739.7946 Loop time of 17.5228 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.069 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 | 17.32 | 17.32 | 17.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040552 | 0.040552 | 0.040552 | 0.0 | 0.23 Output | 4.5511e-05 | 4.5511e-05 | 4.5511e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.81 Other | | 0.02058 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138998.0 ave 138998 max 138998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138998 Ave neighs/atom = 69.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841569600574, Press = -0.186574400075786 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8077.5982 -8077.5982 -8158.2704 -8158.2704 312.20968 312.20968 23403.002 23403.002 -1739.7946 -1739.7946 277000 -8079.4696 -8079.4696 -8159.9843 -8159.9843 311.6002 311.6002 23346.541 23346.541 1751.0606 1751.0606 Loop time of 17.5188 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040571 | 0.040571 | 0.040571 | 0.0 | 0.23 Output | 4.5741e-05 | 4.5741e-05 | 4.5741e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138657.0 ave 138657 max 138657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138657 Ave neighs/atom = 69.328500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839874665869, Press = -0.078774480934557 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8079.4696 -8079.4696 -8159.9843 -8159.9843 311.6002 311.6002 23346.541 23346.541 1751.0606 1751.0606 278000 -8078.3167 -8078.3167 -8158.479 -8158.479 310.23612 310.23612 23382.635 23382.635 -437.26088 -437.26088 Loop time of 17.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.131 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 0.23 Output | 3.9117e-05 | 3.9117e-05 | 3.9117e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02051 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138987.0 ave 138987 max 138987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138987 Ave neighs/atom = 69.493500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849892407134, Press = -0.507850444201406 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8078.3167 -8078.3167 -8158.479 -8158.479 310.23612 310.23612 23382.635 23382.635 -437.26088 -437.26088 279000 -8074.7618 -8074.7618 -8156.6059 -8156.6059 316.74514 316.74514 23400.511 23400.511 -1223.3311 -1223.3311 Loop time of 17.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.134 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.23 Output | 6.3183e-05 | 6.3183e-05 | 6.3183e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.81 Other | | 0.02066 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830.0 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 69.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856741429807, Press = -0.165615064063139 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8074.7618 -8074.7618 -8156.6059 -8156.6059 316.74514 316.74514 23400.511 23400.511 -1223.3311 -1223.3311 280000 -8079.9043 -8079.9043 -8158.7585 -8158.7585 305.1739 305.1739 23338.072 23338.072 2541.8618 2541.8618 Loop time of 17.4979 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.861 hours/ns, 57.150 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040378 | 0.040378 | 0.040378 | 0.0 | 0.23 Output | 4.2696e-05 | 4.2696e-05 | 4.2696e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138756.0 ave 138756 max 138756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138756 Ave neighs/atom = 69.378000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865197063074, Press = -0.062370160766064 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8079.9043 -8079.9043 -8158.7585 -8158.7585 305.1739 305.1739 23338.072 23338.072 2541.8618 2541.8618 281000 -8077.3079 -8077.3079 -8159.8896 -8159.8896 319.59972 319.59972 23355.379 23355.379 1320.9958 1320.9958 Loop time of 17.5328 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.036 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 | 17.33 | 17.33 | 17.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040453 | 0.040453 | 0.040453 | 0.0 | 0.23 Output | 3.9315e-05 | 3.9315e-05 | 3.9315e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02067 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049.0 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 69.524500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871013830523, Press = -0.685938121578548 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8077.3079 -8077.3079 -8159.8896 -8159.8896 319.59972 319.59972 23355.379 23355.379 1320.9958 1320.9958 282000 -8081.2619 -8081.2619 -8159.0491 -8159.0491 301.04452 301.04452 23414.771 23414.771 -2632.0778 -2632.0778 Loop time of 17.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040662 | 0.040662 | 0.040662 | 0.0 | 0.23 Output | 4.585e-05 | 4.585e-05 | 4.585e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138788.0 ave 138788 max 138788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138788 Ave neighs/atom = 69.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870340678914, Press = -0.270945893164343 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8081.2619 -8081.2619 -8159.0491 -8159.0491 301.04452 301.04452 23414.771 23414.771 -2632.0778 -2632.0778 283000 -8075.755 -8075.755 -8158.0462 -8158.0462 318.47522 318.47522 23366.109 23366.109 1021.1548 1021.1548 Loop time of 17.4856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040719 | 0.040719 | 0.040719 | 0.0 | 0.23 Output | 6.2117e-05 | 6.2117e-05 | 6.2117e-05 | 0.0 | 0.00 Modify | 0.14218 | 0.14218 | 0.14218 | 0.0 | 0.81 Other | | 0.02063 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138521.0 ave 138521 max 138521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138521 Ave neighs/atom = 69.260500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87014610925, Press = -0.130340117253536 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8075.755 -8075.755 -8158.0462 -8158.0462 318.47522 318.47522 23366.109 23366.109 1021.1548 1021.1548 284000 -8079.3245 -8079.3245 -8159.4184 -8159.4184 309.97174 309.97174 23367.709 23367.709 652.27391 652.27391 Loop time of 17.5146 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.095 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.23 Output | 6.1207e-05 | 6.1207e-05 | 6.1207e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865.0 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 69.432500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873311107496, Press = -0.235780198150863 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8079.3245 -8079.3245 -8159.4184 -8159.4184 309.97174 309.97174 23367.709 23367.709 652.27391 652.27391 285000 -8078.6181 -8078.6181 -8160.5135 -8160.5135 316.94393 316.94393 23372.818 23372.818 373.03001 373.03001 Loop time of 17.5071 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.120 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040488 | 0.040488 | 0.040488 | 0.0 | 0.23 Output | 7.7202e-05 | 7.7202e-05 | 7.7202e-05 | 0.0 | 0.00 Modify | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.81 Other | | 0.02064 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822.0 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88320782077, Press = -0.285479149989066 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8078.6181 -8078.6181 -8160.5135 -8160.5135 316.94393 316.94393 23372.818 23372.818 373.03001 373.03001 286000 -8075.7011 -8075.7011 -8158.4672 -8158.4672 320.31331 320.31331 23401.619 23401.619 -1397.4944 -1397.4944 Loop time of 17.4826 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.200 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 | 17.279 | 17.279 | 17.279 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 0.23 Output | 9.2655e-05 | 9.2655e-05 | 9.2655e-05 | 0.0 | 0.00 Modify | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.81 Other | | 0.02069 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782.0 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 69.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889010270584, Press = -0.262631656969531 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8075.7011 -8075.7011 -8158.4672 -8158.4672 320.31331 320.31331 23401.619 23401.619 -1397.4944 -1397.4944 287000 -8081.4017 -8081.4017 -8160.8672 -8160.8672 307.53988 307.53988 23353.582 23353.582 1488.9667 1488.9667 Loop time of 17.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.109 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 | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 0.23 Output | 6.0086e-05 | 6.0086e-05 | 6.0086e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138633.0 ave 138633 max 138633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138633 Ave neighs/atom = 69.316500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888178676109, Press = -0.0859070659333789 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8081.4017 -8081.4017 -8160.8672 -8160.8672 307.53988 307.53988 23353.582 23353.582 1488.9667 1488.9667 288000 -8077.1424 -8077.1424 -8157.1791 -8157.1791 309.75034 309.75034 23371.551 23371.551 581.76904 581.76904 Loop time of 17.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.099 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.23 Output | 6.1045e-05 | 6.1045e-05 | 6.1045e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.81 Other | | 0.02065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901.0 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 69.450500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879581935945, Press = -0.431627569472885 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8077.1424 -8077.1424 -8157.1791 -8157.1791 309.75034 309.75034 23371.551 23371.551 581.76904 581.76904 289000 -8082.3843 -8082.3843 -8161.8035 -8161.8035 307.36055 307.36055 23416.235 23416.235 -3020.326 -3020.326 Loop time of 17.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.101 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 | 17.309 | 17.309 | 17.309 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040748 | 0.040748 | 0.040748 | 0.0 | 0.23 Output | 6.0143e-05 | 6.0143e-05 | 6.0143e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.81 Other | | 0.02059 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138875.0 ave 138875 max 138875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138875 Ave neighs/atom = 69.437500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875473329838, Press = -0.224406210519535 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8082.3843 -8082.3843 -8161.8035 -8161.8035 307.36055 307.36055 23416.235 23416.235 -3020.326 -3020.326 290000 -8076.7656 -8076.7656 -8159.2546 -8159.2546 319.2411 319.2411 23364.983 23364.983 1056.2215 1056.2215 Loop time of 17.4884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.181 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040479 | 0.040479 | 0.040479 | 0.0 | 0.23 Output | 5.9926e-05 | 5.9926e-05 | 5.9926e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.81 Other | | 0.02056 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138489.0 ave 138489 max 138489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138489 Ave neighs/atom = 69.244500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869919124189, Press = 0.178553858891889 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8076.7656 -8076.7656 -8159.2546 -8159.2546 319.2411 319.2411 23364.983 23364.983 1056.2215 1056.2215 291000 -8081.4102 -8081.4102 -8160.3977 -8160.3977 305.68981 305.68981 23369.329 23369.329 292.42579 292.42579 Loop time of 17.5407 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.010 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 | 17.338 | 17.338 | 17.338 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 0.23 Output | 6.1137e-05 | 6.1137e-05 | 6.1137e-05 | 0.0 | 0.00 Modify | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.81 Other | | 0.0206 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138823.0 ave 138823 max 138823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138823 Ave neighs/atom = 69.411500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862943670152, Press = -0.363363379687374 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8081.4102 -8081.4102 -8160.3977 -8160.3977 305.68981 305.68981 23369.329 23369.329 292.42579 292.42579 292000 -8076.5002 -8076.5002 -8158.0646 -8158.0646 315.66279 315.66279 23396.518 23396.518 -1410.9919 -1410.9919 Loop time of 17.477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.944 ns/day, 4.855 hours/ns, 57.218 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 | 17.274 | 17.274 | 17.274 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040249 | 0.040249 | 0.040249 | 0.0 | 0.23 Output | 5.897e-05 | 5.897e-05 | 5.897e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.81 Other | | 0.02062 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786.0 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855361218427, Press = -0.324994105557063 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8076.5002 -8076.5002 -8158.0646 -8158.0646 315.66279 315.66279 23396.518 23396.518 -1410.9919 -1410.9919 293000 -8076.6141 -8076.6141 -8156.9121 -8156.9121 310.76178 310.76178 23365.346 23365.346 842.88061 842.88061 Loop time of 17.5356 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.027 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 | 17.332 | 17.332 | 17.332 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.23 Output | 0.00015225 | 0.00015225 | 0.00015225 | 0.0 | 0.00 Modify | 0.14218 | 0.14218 | 0.14218 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795.0 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 69.397500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85631952959, Press = -0.0495507177339928 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8076.6141 -8076.6141 -8156.9121 -8156.9121 310.76178 310.76178 23365.346 23365.346 842.88061 842.88061 294000 -8075.01 -8075.01 -8158.0526 -8158.0526 321.38338 321.38338 23372.208 23372.208 714.76252 714.76252 Loop time of 17.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04053 | 0.04053 | 0.04053 | 0.0 | 0.23 Output | 5.8983e-05 | 5.8983e-05 | 5.8983e-05 | 0.0 | 0.00 Modify | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974.0 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 69.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857274579677, Press = -0.290871134306814 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8075.01 -8075.01 -8158.0526 -8158.0526 321.38338 321.38338 23372.208 23372.208 714.76252 714.76252 295000 -8078.7806 -8078.7806 -8159.5265 -8159.5265 312.49497 312.49497 23422.292 23422.292 -3157.3172 -3157.3172 Loop time of 17.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.117 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 | 17.305 | 17.305 | 17.305 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.23 Output | 5.7977e-05 | 5.7977e-05 | 5.7977e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861.0 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 69.430500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868224861083, Press = -0.234973712164884 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8078.7806 -8078.7806 -8159.5265 -8159.5265 312.49497 312.49497 23422.292 23422.292 -3157.3172 -3157.3172 296000 -8074.3234 -8074.3234 -8157.1589 -8157.1589 320.58192 320.58192 23333.301 23333.301 3135.1613 3135.1613 Loop time of 17.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.111 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040605 | 0.040605 | 0.040605 | 0.0 | 0.23 Output | 5.8351e-05 | 5.8351e-05 | 5.8351e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138534.0 ave 138534 max 138534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138534 Ave neighs/atom = 69.267000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876644161427, Press = 0.119087953808554 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8074.3234 -8074.3234 -8157.1589 -8157.1589 320.58192 320.58192 23333.301 23333.301 3135.1613 3135.1613 297000 -8077.4333 -8077.4333 -8159.6062 -8159.6062 318.01767 318.01767 23358.669 23358.669 868.1411 868.1411 Loop time of 17.5406 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.010 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 | 17.337 | 17.337 | 17.337 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.23 Output | 5.9676e-05 | 5.9676e-05 | 5.9676e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139229.0 ave 139229 max 139229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139229 Ave neighs/atom = 69.614500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877304116273, Press = -0.378664147159421 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8077.4333 -8077.4333 -8159.6062 -8159.6062 318.01767 318.01767 23358.669 23358.669 868.1411 868.1411 298000 -8081.2981 -8081.2981 -8161.657 -8161.657 310.99743 310.99743 23387.441 23387.441 -1411.2464 -1411.2464 Loop time of 17.5194 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.080 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 | 17.316 | 17.316 | 17.316 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040607 | 0.040607 | 0.040607 | 0.0 | 0.23 Output | 8.4192e-05 | 8.4192e-05 | 8.4192e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900.0 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 69.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875004812602, Press = -0.377839827088512 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8081.2981 -8081.2981 -8161.657 -8161.657 310.99743 310.99743 23387.441 23387.441 -1411.2464 -1411.2464 299000 -8077.7768 -8077.7768 -8159.579 -8159.579 316.58328 316.58328 23375.377 23375.377 64.464775 64.464775 Loop time of 17.4988 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.147 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040549 | 0.040549 | 0.040549 | 0.0 | 0.23 Output | 5.8377e-05 | 5.8377e-05 | 5.8377e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138753.0 ave 138753 max 138753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138753 Ave neighs/atom = 69.376500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866058144412, Press = -0.0224298771521375 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8077.7768 -8077.7768 -8159.579 -8159.579 316.58328 316.58328 23375.377 23375.377 64.464775 64.464775 300000 -8081.9168 -8081.9168 -8159.7858 -8159.7858 301.36122 301.36122 23331.768 23331.768 2816.163 2816.163 Loop time of 17.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.861 hours/ns, 57.147 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040969 | 0.040969 | 0.040969 | 0.0 | 0.23 Output | 5.6809e-05 | 5.6809e-05 | 5.6809e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852.0 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863982469109, Press = -0.329922603627882 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8081.9168 -8081.9168 -8159.7858 -8159.7858 301.36122 301.36122 23331.768 23331.768 2816.163 2816.163 301000 -8076.0501 -8076.0501 -8156.9543 -8156.9543 313.10767 313.10767 23404.532 23404.532 -1707.5946 -1707.5946 Loop time of 17.5078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.117 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 0.23 Output | 7.8193e-05 | 7.8193e-05 | 7.8193e-05 | 0.0 | 0.00 Modify | 0.14161 | 0.14161 | 0.14161 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091.0 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 69.545500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855060400576, Press = -0.507105070337219 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8076.0501 -8076.0501 -8156.9543 -8156.9543 313.10767 313.10767 23404.532 23404.532 -1707.5946 -1707.5946 302000 -8078.4061 -8078.4061 -8160.2378 -8160.2378 316.69715 316.69715 23390.016 23390.016 -905.49526 -905.49526 Loop time of 17.514 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 0.23 Output | 5.859e-05 | 5.859e-05 | 5.859e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786.0 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857500149474, Press = 0.0203545881348863 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8078.4061 -8078.4061 -8160.2378 -8160.2378 316.69715 316.69715 23390.016 23390.016 -905.49526 -905.49526 303000 -8077.1285 -8077.1285 -8159.9895 -8159.9895 320.68035 320.68035 23322.946 23322.946 3558.1001 3558.1001 Loop time of 17.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.23 Output | 5.8146e-05 | 5.8146e-05 | 5.8146e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138654.0 ave 138654 max 138654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138654 Ave neighs/atom = 69.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870497600185, Press = -0.253395001110689 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8077.1285 -8077.1285 -8159.9895 -8159.9895 320.68035 320.68035 23322.946 23322.946 3558.1001 3558.1001 304000 -8080.6054 -8080.6054 -8158.8897 -8158.8897 302.96825 302.96825 23397.945 23397.945 -1403.8965 -1403.8965 Loop time of 17.524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.065 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 0.23 Output | 8.3587e-05 | 8.3587e-05 | 8.3587e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097.0 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 69.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867836245877, Press = -0.351164180058017 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8080.6054 -8080.6054 -8158.8897 -8158.8897 302.96825 302.96825 23397.945 23397.945 -1403.8965 -1403.8965 305000 -8077.1326 -8077.1326 -8158.3732 -8158.3732 314.40956 314.40956 23375.278 23375.278 -134.34311 -134.34311 Loop time of 17.487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.185 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 | 17.284 | 17.284 | 17.284 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040698 | 0.040698 | 0.040698 | 0.0 | 0.23 Output | 5.7745e-05 | 5.7745e-05 | 5.7745e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138710.0 ave 138710 max 138710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138710 Ave neighs/atom = 69.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86156721094, Press = -0.152798003861184 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8077.1326 -8077.1326 -8158.3732 -8158.3732 314.40956 314.40956 23375.278 23375.278 -134.34311 -134.34311 306000 -8079.7931 -8079.7931 -8160.0494 -8160.0494 310.60006 310.60006 23368.011 23368.011 476.92182 476.92182 Loop time of 17.5259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138932.0 ave 138932 max 138932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138932 Ave neighs/atom = 69.466000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863896375073, Press = -0.358775542905968 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8079.7931 -8079.7931 -8160.0494 -8160.0494 310.60006 310.60006 23368.011 23368.011 476.92182 476.92182 307000 -8073.1895 -8073.1895 -8156.501 -8156.501 322.42422 322.42422 23408.488 23408.488 -1849.5063 -1849.5063 Loop time of 17.4896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.177 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 | 17.286 | 17.286 | 17.286 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 0.23 Output | 8.0542e-05 | 8.0542e-05 | 8.0542e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787.0 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 69.393500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867171696466, Press = -0.0841738674841904 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8073.1895 -8073.1895 -8156.501 -8156.501 322.42422 322.42422 23408.488 23408.488 -1849.5063 -1849.5063 308000 -8078.0193 -8078.0193 -8160.8018 -8160.8018 320.37686 320.37686 23291.275 23291.275 5488.726 5488.726 Loop time of 17.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.105 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040614 | 0.040614 | 0.040614 | 0.0 | 0.23 Output | 5.9601e-05 | 5.9601e-05 | 5.9601e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138758.0 ave 138758 max 138758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138758 Ave neighs/atom = 69.379000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879400373532, Press = 0.140841125730905 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8078.0193 -8078.0193 -8160.8018 -8160.8018 320.37686 320.37686 23291.275 23291.275 5488.726 5488.726 309000 -8078.5448 -8078.5448 -8159.4114 -8159.4114 312.96208 312.96208 23361.977 23361.977 837.63432 837.63432 Loop time of 17.5002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 0.23 Output | 5.9223e-05 | 5.9223e-05 | 5.9223e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.0208 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139353.0 ave 139353 max 139353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139353 Ave neighs/atom = 69.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879748358455, Press = -0.411315072399617 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8078.5448 -8078.5448 -8159.4114 -8159.4114 312.96208 312.96208 23361.977 23361.977 837.63432 837.63432 310000 -8078.224 -8078.224 -8157.6058 -8157.6058 307.21579 307.21579 23412.765 23412.765 -2530.4482 -2530.4482 Loop time of 17.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040555 | 0.040555 | 0.040555 | 0.0 | 0.23 Output | 6.0711e-05 | 6.0711e-05 | 6.0711e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781.0 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 69.390500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875737416901, Press = -0.226182440446955 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8078.224 -8078.224 -8157.6058 -8157.6058 307.21579 307.21579 23412.765 23412.765 -2530.4482 -2530.4482 311000 -8078.7433 -8078.7433 -8161.3286 -8161.3286 319.61387 319.61387 23349.965 23349.965 1302.6347 1302.6347 Loop time of 17.4942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.162 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 | 17.291 | 17.291 | 17.291 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 0.23 Output | 5.7887e-05 | 5.7887e-05 | 5.7887e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138684.0 ave 138684 max 138684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138684 Ave neighs/atom = 69.342000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869868195657, Press = -0.119832942489084 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8078.7433 -8078.7433 -8161.3286 -8161.3286 319.61387 319.61387 23349.965 23349.965 1302.6347 1302.6347 312000 -8074.6658 -8074.6658 -8156.6897 -8156.6897 317.44085 317.44085 23365.416 23365.416 890.19177 890.19177 Loop time of 17.496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.293 | 17.293 | 17.293 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 0.23 Output | 5.9062e-05 | 5.9062e-05 | 5.9062e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844.0 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 69.422000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874456247211, Press = -0.274003081205094 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8074.6658 -8074.6658 -8156.6897 -8156.6897 317.44085 317.44085 23365.416 23365.416 890.19177 890.19177 313000 -8079.5405 -8079.5405 -8159.1155 -8159.1155 307.96355 307.96355 23391.439 23391.439 -1272.9798 -1272.9798 Loop time of 17.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.138 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 | 17.298 | 17.298 | 17.298 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 0.23 Output | 5.7965e-05 | 5.7965e-05 | 5.7965e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138960.0 ave 138960 max 138960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138960 Ave neighs/atom = 69.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878494076731, Press = -0.233350039247598 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8079.5405 -8079.5405 -8159.1155 -8159.1155 307.96355 307.96355 23391.439 23391.439 -1272.9798 -1272.9798 314000 -8075.2137 -8075.2137 -8158.7825 -8158.7825 323.41971 323.41971 23382.211 23382.211 -551.49734 -551.49734 Loop time of 17.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.23 Output | 9.6399e-05 | 9.6399e-05 | 9.6399e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02093 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138706.0 ave 138706 max 138706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138706 Ave neighs/atom = 69.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889290229241, Press = -0.0746434621636015 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8075.2137 -8075.2137 -8158.7825 -8158.7825 323.41971 323.41971 23382.211 23382.211 -551.49734 -551.49734 315000 -8080.0663 -8080.0663 -8158.94 -8158.94 305.24942 305.24942 23320.876 23320.876 3464.8131 3464.8131 Loop time of 17.4883 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.181 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040758 | 0.040758 | 0.040758 | 0.0 | 0.23 Output | 5.7615e-05 | 5.7615e-05 | 5.7615e-05 | 0.0 | 0.00 Modify | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138780.0 ave 138780 max 138780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138780 Ave neighs/atom = 69.390000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891728050419, Press = -0.363087449920132 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8080.0663 -8080.0663 -8158.94 -8158.94 305.24942 305.24942 23320.876 23320.876 3464.8131 3464.8131 316000 -8076.2835 -8076.2835 -8158.3527 -8158.3527 317.61638 317.61638 23406.597 23406.597 -1911.0316 -1911.0316 Loop time of 17.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.103 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 | 17.309 | 17.309 | 17.309 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040627 | 0.040627 | 0.040627 | 0.0 | 0.23 Output | 5.8084e-05 | 5.8084e-05 | 5.8084e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139204.0 ave 139204 max 139204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139204 Ave neighs/atom = 69.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894136848602, Press = -0.379869748717017 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8076.2835 -8076.2835 -8158.3527 -8158.3527 317.61638 317.61638 23406.597 23406.597 -1911.0316 -1911.0316 317000 -8079.1598 -8079.1598 -8157.2758 -8157.2758 302.31722 302.31722 23378.342 23378.342 -202.87066 -202.87066 Loop time of 17.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 0.23 Output | 5.8473e-05 | 5.8473e-05 | 5.8473e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138607.0 ave 138607 max 138607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138607 Ave neighs/atom = 69.303500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899330136113, Press = 0.00291643248186388 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8079.1598 -8079.1598 -8157.2758 -8157.2758 302.31722 302.31722 23378.342 23378.342 -202.87066 -202.87066 318000 -8073.7659 -8073.7659 -8157.1554 -8157.1554 322.72608 322.72608 23368.598 23368.598 884.93648 884.93648 Loop time of 17.5078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.117 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 0.23 Output | 5.8867e-05 | 5.8867e-05 | 5.8867e-05 | 0.0 | 0.00 Modify | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906.0 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 69.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910441532151, Press = -0.205769056013878 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8073.7659 -8073.7659 -8157.1554 -8157.1554 322.72608 322.72608 23368.598 23368.598 884.93648 884.93648 319000 -8077.372 -8077.372 -8158.7807 -8158.7807 315.05995 315.05995 23375.758 23375.758 -64.377023 -64.377023 Loop time of 17.4937 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.163 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 | 17.29 | 17.29 | 17.29 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 0.23 Output | 5.8074e-05 | 5.8074e-05 | 5.8074e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138930.0 ave 138930 max 138930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138930 Ave neighs/atom = 69.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912401926123, Press = -0.19527985234451 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8077.372 -8077.372 -8158.7807 -8158.7807 315.05995 315.05995 23375.758 23375.758 -64.377023 -64.377023 320000 -8083.2188 -8083.2188 -8161.8695 -8161.8695 304.3863 304.3863 23373.499 23373.499 -245.35138 -245.35138 Loop time of 17.5478 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.987 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 | 17.344 | 17.344 | 17.344 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040781 | 0.040781 | 0.040781 | 0.0 | 0.23 Output | 5.8732e-05 | 5.8732e-05 | 5.8732e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138780.0 ave 138780 max 138780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138780 Ave neighs/atom = 69.390000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90845247357, Press = -0.232026442883438 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8083.2188 -8083.2188 -8161.8695 -8161.8695 304.3863 304.3863 23373.499 23373.499 -245.35138 -245.35138 321000 -8076.6776 -8076.6776 -8157.165 -8157.165 311.49461 311.49461 23396.46 23396.46 -1049.4465 -1049.4465 Loop time of 17.5094 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.864 hours/ns, 57.112 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.23 Output | 7.856e-05 | 7.856e-05 | 7.856e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138753.0 ave 138753 max 138753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138753 Ave neighs/atom = 69.376500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902783948912, Press = -0.164330165381995 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8076.6776 -8076.6776 -8157.165 -8157.165 311.49461 311.49461 23396.46 23396.46 -1049.4465 -1049.4465 322000 -8081.982 -8081.982 -8162.3899 -8162.3899 311.18681 311.18681 23360.524 23360.524 449.56104 449.56104 Loop time of 17.497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.153 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 | 17.294 | 17.294 | 17.294 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040544 | 0.040544 | 0.040544 | 0.0 | 0.23 Output | 5.9294e-05 | 5.9294e-05 | 5.9294e-05 | 0.0 | 0.00 Modify | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.81 Other | | 0.02082 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138622.0 ave 138622 max 138622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138622 Ave neighs/atom = 69.311000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897629731758, Press = -0.0612387339629698 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8081.982 -8081.982 -8162.3899 -8162.3899 311.18681 311.18681 23360.524 23360.524 449.56104 449.56104 323000 -8078.6109 -8078.6109 -8159.7772 -8159.7772 314.12187 314.12187 23337.901 23337.901 2720.4264 2720.4264 Loop time of 17.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 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 | 17.325 | 17.325 | 17.325 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040826 | 0.040826 | 0.040826 | 0.0 | 0.23 Output | 5.9972e-05 | 5.9972e-05 | 5.9972e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138872.0 ave 138872 max 138872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138872 Ave neighs/atom = 69.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897580186972, Press = -0.383132047682353 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8078.6109 -8078.6109 -8159.7772 -8159.7772 314.12187 314.12187 23337.901 23337.901 2720.4264 2720.4264 324000 -8077.3916 -8077.3916 -8158.2125 -8158.2125 312.7853 312.7853 23427.111 23427.111 -3700.7509 -3700.7509 Loop time of 17.4941 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.162 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 | 17.291 | 17.291 | 17.291 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040616 | 0.040616 | 0.040616 | 0.0 | 0.23 Output | 6.0676e-05 | 6.0676e-05 | 6.0676e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139011.0 ave 139011 max 139011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139011 Ave neighs/atom = 69.505500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905428919589, Press = -0.324142925346435 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8077.3916 -8077.3916 -8158.2125 -8158.2125 312.7853 312.7853 23427.111 23427.111 -3700.7509 -3700.7509 325000 -8078.441 -8078.441 -8158.2335 -8158.2335 308.8052 308.8052 23371.81 23371.81 478.12635 478.12635 Loop time of 17.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.197 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 | 17.28 | 17.28 | 17.28 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 0.23 Output | 5.9613e-05 | 5.9613e-05 | 5.9613e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138665.0 ave 138665 max 138665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138665 Ave neighs/atom = 69.332500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907665882732, Press = 0.00977542619522421 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8078.441 -8078.441 -8158.2335 -8158.2335 308.8052 308.8052 23371.81 23371.81 478.12635 478.12635 326000 -8077.6929 -8077.6929 -8158.3328 -8158.3328 312.08502 312.08502 23364.851 23364.851 1134.5027 1134.5027 Loop time of 17.4901 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.175 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 | 17.287 | 17.287 | 17.287 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.23 Output | 5.8624e-05 | 5.8624e-05 | 5.8624e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898.0 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 69.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908234526972, Press = -0.210347240558895 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8077.6929 -8077.6929 -8158.3328 -8158.3328 312.08502 312.08502 23364.851 23364.851 1134.5027 1134.5027 327000 -8078.1035 -8078.1035 -8155.9756 -8155.9756 301.37282 301.37282 23377.693 23377.693 -232.86785 -232.86785 Loop time of 17.4926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.167 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 | 17.289 | 17.289 | 17.289 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040691 | 0.040691 | 0.040691 | 0.0 | 0.23 Output | 5.8759e-05 | 5.8759e-05 | 5.8759e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138849.0 ave 138849 max 138849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138849 Ave neighs/atom = 69.424500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900876079113, Press = -0.248448245856046 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8078.1035 -8078.1035 -8155.9756 -8155.9756 301.37282 301.37282 23377.693 23377.693 -232.86785 -232.86785 328000 -8081.8161 -8081.8161 -8160.0554 -8160.0554 302.79406 302.79406 23387.47 23387.47 -1169.3512 -1169.3512 Loop time of 17.5148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040634 | 0.040634 | 0.040634 | 0.0 | 0.23 Output | 8.4915e-05 | 8.4915e-05 | 8.4915e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975.0 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 69.487500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896010679844, Press = -0.175551264368765 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8081.8161 -8081.8161 -8160.0554 -8160.0554 302.79406 302.79406 23387.47 23387.47 -1169.3512 -1169.3512 329000 -8076.4884 -8076.4884 -8158.7861 -8158.7861 318.50058 318.50058 23368.612 23368.612 500.29515 500.29515 Loop time of 17.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 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 | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.23 Output | 5.8546e-05 | 5.8546e-05 | 5.8546e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138726.0 ave 138726 max 138726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138726 Ave neighs/atom = 69.363000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893976875008, Press = -0.0956056190499565 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8076.4884 -8076.4884 -8158.7861 -8158.7861 318.50058 318.50058 23368.612 23368.612 500.29515 500.29515 330000 -8078.9741 -8078.9741 -8159.1965 -8159.1965 310.46909 310.46909 23364.374 23364.374 928.84613 928.84613 Loop time of 17.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040639 | 0.040639 | 0.040639 | 0.0 | 0.23 Output | 6.3551e-05 | 6.3551e-05 | 6.3551e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138966.0 ave 138966 max 138966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138966 Ave neighs/atom = 69.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89008955656, Press = -0.150095267390507 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8078.9741 -8078.9741 -8159.1965 -8159.1965 310.46909 310.46909 23364.374 23364.374 928.84613 928.84613 331000 -8082.3936 -8082.3936 -8162.4642 -8162.4642 309.8818 309.8818 23369.813 23369.813 132.30611 132.30611 Loop time of 17.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.121 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 | 17.303 | 17.303 | 17.303 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040952 | 0.040952 | 0.040952 | 0.0 | 0.23 Output | 5.7914e-05 | 5.7914e-05 | 5.7914e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138838.0 ave 138838 max 138838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138838 Ave neighs/atom = 69.419000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889547988614, Press = -0.401056222414284 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8082.3936 -8082.3936 -8162.4642 -8162.4642 309.8818 309.8818 23369.813 23369.813 132.30611 132.30611 332000 -8076.2515 -8076.2515 -8156.507 -8156.507 310.59739 310.59739 23414.266 23414.266 -2400.5486 -2400.5486 Loop time of 17.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.197 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 | 17.28 | 17.28 | 17.28 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04051 | 0.04051 | 0.04051 | 0.0 | 0.23 Output | 5.739e-05 | 5.739e-05 | 5.739e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138724.0 ave 138724 max 138724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138724 Ave neighs/atom = 69.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885124861493, Press = -0.179966892364559 Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8076.2515 -8076.2515 -8156.507 -8156.507 310.59739 310.59739 23414.266 23414.266 -2400.5486 -2400.5486 333000 -8078.7219 -8078.7219 -8159.6927 -8159.6927 313.36526 313.36526 23353.846 23353.846 1570.5375 1570.5375 Loop time of 17.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.178 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 | 17.286 | 17.286 | 17.286 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040659 | 0.040659 | 0.040659 | 0.0 | 0.23 Output | 5.7679e-05 | 5.7679e-05 | 5.7679e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138750.0 ave 138750 max 138750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138750 Ave neighs/atom = 69.375000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891884007342, Press = -0.00534472045963897 Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8078.7219 -8078.7219 -8159.6927 -8159.6927 313.36526 313.36526 23353.846 23353.846 1570.5375 1570.5375 334000 -8075.786 -8075.786 -8156.3595 -8156.3595 311.82774 311.82774 23352.792 23352.792 1993.0876 1993.0876 Loop time of 17.498 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.861 hours/ns, 57.149 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 0.23 Output | 5.7416e-05 | 5.7416e-05 | 5.7416e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908.0 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897201826005, Press = -0.322550262708424 Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8075.786 -8075.786 -8156.3595 -8156.3595 311.82774 311.82774 23352.792 23352.792 1993.0876 1993.0876 335000 -8081.0191 -8081.0191 -8159.7628 -8159.7628 304.74624 304.74624 23408.601 23408.601 -2345.3486 -2345.3486 Loop time of 17.5393 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.015 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 | 17.336 | 17.336 | 17.336 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040541 | 0.040541 | 0.040541 | 0.0 | 0.23 Output | 8.4643e-05 | 8.4643e-05 | 8.4643e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139044.0 ave 139044 max 139044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139044 Ave neighs/atom = 69.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898348505945, Press = -0.292957200044699 Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8081.0191 -8081.0191 -8159.7628 -8159.7628 304.74624 304.74624 23408.601 23408.601 -2345.3486 -2345.3486 336000 -8076.3078 -8076.3078 -8156.5781 -8156.5781 310.65421 310.65421 23389.121 23389.121 -529.29443 -529.29443 Loop time of 17.5223 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.070 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 | 17.319 | 17.319 | 17.319 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.23 Output | 5.7501e-05 | 5.7501e-05 | 5.7501e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138582.0 ave 138582 max 138582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138582 Ave neighs/atom = 69.291000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896522565591, Press = 0.0432643505390445 Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8076.3078 -8076.3078 -8156.5781 -8156.5781 310.65421 310.65421 23389.121 23389.121 -529.29443 -529.29443 337000 -8081.364 -8081.364 -8161.9603 -8161.9603 311.91592 311.91592 23345.081 23345.081 1952.5201 1952.5201 Loop time of 17.482 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.202 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 | 17.279 | 17.279 | 17.279 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.23 Output | 5.8445e-05 | 5.8445e-05 | 5.8445e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138899.0 ave 138899 max 138899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138899 Ave neighs/atom = 69.449500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890247493934, Press = -0.153571590221528 Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8081.364 -8081.364 -8161.9603 -8161.9603 311.91592 311.91592 23345.081 23345.081 1952.5201 1952.5201 338000 -8077.8705 -8077.8705 -8159.3701 -8159.3701 315.41204 315.41204 23376.829 23376.829 -0.23717294 -0.23717294 Loop time of 17.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040617 | 0.040617 | 0.040617 | 0.0 | 0.23 Output | 6.0487e-05 | 6.0487e-05 | 6.0487e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926.0 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 69.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885271043304, Press = -0.317094224587675 Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8077.8705 -8077.8705 -8159.3701 -8159.3701 315.41204 315.41204 23376.829 23376.829 -0.23717294 -0.23717294 339000 -8078.724 -8078.724 -8158.8138 -8158.8138 309.95599 309.95599 23393.514 23393.514 -682.13733 -682.13733 Loop time of 17.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.132 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041026 | 0.041026 | 0.041026 | 0.0 | 0.23 Output | 5.9004e-05 | 5.9004e-05 | 5.9004e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.81 Other | | 0.02081 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910.0 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 69.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893688481358, Press = -0.191160783597485 Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8078.724 -8078.724 -8158.8138 -8158.8138 309.95599 309.95599 23393.514 23393.514 -682.13733 -682.13733 340000 -8077.26 -8077.26 -8158.3781 -8158.3781 313.93576 313.93576 23373.694 23373.694 83.754338 83.754338 Loop time of 17.495 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.159 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 | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040578 | 0.040578 | 0.040578 | 0.0 | 0.23 Output | 5.8409e-05 | 5.8409e-05 | 5.8409e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.81 Other | | 0.02079 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792.0 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89616091589, Press = -0.161881864385881 Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8077.26 -8077.26 -8158.3781 -8158.3781 313.93576 313.93576 23373.694 23373.694 83.754338 83.754338 341000 -8081.0703 -8081.0703 -8158.6561 -8158.6561 300.26509 300.26509 23383.537 23383.537 -284.6885 -284.6885 Loop time of 17.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 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 | 17.325 | 17.325 | 17.325 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 0.23 Output | 7.187e-05 | 7.187e-05 | 7.187e-05 | 0.0 | 0.00 Modify | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906.0 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 69.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894158262033, Press = -0.191641764392205 Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8081.0703 -8081.0703 -8158.6561 -8158.6561 300.26509 300.26509 23383.537 23383.537 -284.6885 -284.6885 342000 -8079.4008 -8079.4008 -8159.3114 -8159.3114 309.26239 309.26239 23359.937 23359.937 827.07101 827.07101 Loop time of 17.4908 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.173 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 | 17.287 | 17.287 | 17.287 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 0.23 Output | 5.8242e-05 | 5.8242e-05 | 5.8242e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138833.0 ave 138833 max 138833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138833 Ave neighs/atom = 69.416500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899282311282, Press = -0.203176823575035 Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8079.4008 -8079.4008 -8159.3114 -8159.3114 309.26239 309.26239 23359.937 23359.937 827.07101 827.07101 343000 -8076.8593 -8076.8593 -8157.818 -8157.818 313.31831 313.31831 23383.196 23383.196 -422.44824 -422.44824 Loop time of 17.5244 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.063 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 0.23 Output | 7.403e-05 | 7.403e-05 | 7.403e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967.0 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 69.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90167159179, Press = -0.289753027420861 Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8076.8593 -8076.8593 -8157.818 -8157.818 313.31831 313.31831 23383.196 23383.196 -422.44824 -422.44824 344000 -8081.272 -8081.272 -8160.2631 -8160.2631 305.70376 305.70376 23406.464 23406.464 -2220.378 -2220.378 Loop time of 17.4874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.184 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 | 17.284 | 17.284 | 17.284 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.23 Output | 6.4094e-05 | 6.4094e-05 | 6.4094e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859.0 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 69.429500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893587584505, Press = -0.201076569999298 Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8081.272 -8081.272 -8160.2631 -8160.2631 305.70376 305.70376 23406.464 23406.464 -2220.378 -2220.378 345000 -8078.3859 -8078.3859 -8158.444 -8158.444 309.8332 309.8332 23370.121 23370.121 324.84656 324.84656 Loop time of 17.5252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040583 | 0.040583 | 0.040583 | 0.0 | 0.23 Output | 5.8788e-05 | 5.8788e-05 | 5.8788e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.02082 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138724.0 ave 138724 max 138724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138724 Ave neighs/atom = 69.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892949691851, Press = -0.0380126286581456 Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8078.3859 -8078.3859 -8158.444 -8158.444 309.8332 309.8332 23370.121 23370.121 324.84656 324.84656 346000 -8074.5973 -8074.5973 -8157.507 -8157.507 320.86936 320.86936 23348.392 23348.392 1920.3008 1920.3008 Loop time of 17.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04069 | 0.04069 | 0.04069 | 0.0 | 0.23 Output | 5.9604e-05 | 5.9604e-05 | 5.9604e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138870.0 ave 138870 max 138870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138870 Ave neighs/atom = 69.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895101669095, Press = -0.238344649901554 Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8074.5973 -8074.5973 -8157.507 -8157.507 320.86936 320.86936 23348.392 23348.392 1920.3008 1920.3008 347000 -8080.2156 -8080.2156 -8161.3802 -8161.3802 314.11526 314.11526 23421.852 23421.852 -3654.795 -3654.795 Loop time of 17.5093 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.864 hours/ns, 57.113 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 0.23 Output | 5.9734e-05 | 5.9734e-05 | 5.9734e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.81 Other | | 0.02098 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139267.0 ave 139267 max 139267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139267 Ave neighs/atom = 69.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903653445592, Press = -0.548775646463142 Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8080.2156 -8080.2156 -8161.3802 -8161.3802 314.11526 314.11526 23421.852 23421.852 -3654.795 -3654.795 348000 -8077.088 -8077.088 -8157.7964 -8157.7964 312.34979 312.34979 23405.443 23405.443 -1693.1341 -1693.1341 Loop time of 17.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.105 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 0.23 Output | 7.5994e-05 | 7.5994e-05 | 7.5994e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138550.0 ave 138550 max 138550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138550 Ave neighs/atom = 69.275000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907845599406, Press = 0.110480952412553 Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8077.088 -8077.088 -8157.7964 -8157.7964 312.34979 312.34979 23405.443 23405.443 -1693.1341 -1693.1341 349000 -8079.3159 -8079.3159 -8158.9134 -8158.9134 308.05023 308.05023 23336.167 23336.167 2590.1681 2590.1681 Loop time of 17.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.160 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 | 17.291 | 17.291 | 17.291 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040636 | 0.040636 | 0.040636 | 0.0 | 0.23 Output | 5.8034e-05 | 5.8034e-05 | 5.8034e-05 | 0.0 | 0.00 Modify | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138733.0 ave 138733 max 138733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138733 Ave neighs/atom = 69.366500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903928345619, Press = -0.133796070002736 Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8079.3159 -8079.3159 -8158.9134 -8158.9134 308.05023 308.05023 23336.167 23336.167 2590.1681 2590.1681 350000 -8079.9506 -8079.9506 -8160.5187 -8160.5187 311.80671 311.80671 23382.954 23382.954 -725.97966 -725.97966 Loop time of 17.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.070 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 | 17.319 | 17.319 | 17.319 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 0.23 Output | 6.3596e-05 | 6.3596e-05 | 6.3596e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138988.0 ave 138988 max 138988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138988 Ave neighs/atom = 69.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908467890613, Press = -0.352613871216987 Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8079.9506 -8079.9506 -8160.5187 -8160.5187 311.80671 311.80671 23382.954 23382.954 -725.97966 -725.97966 351000 -8078.1516 -8078.1516 -8158.0308 -8158.0308 309.14099 309.14099 23396.288 23396.288 -1476.8816 -1476.8816 Loop time of 17.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 0.23 Output | 5.8077e-05 | 5.8077e-05 | 5.8077e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.81 Other | | 0.02093 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138780.0 ave 138780 max 138780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138780 Ave neighs/atom = 69.390000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905326085695, Press = -0.0963075140109237 Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8078.1516 -8078.1516 -8158.0308 -8158.0308 309.14099 309.14099 23396.288 23396.288 -1476.8816 -1476.8816 352000 -8077.2375 -8077.2375 -8157.4561 -8157.4561 310.45412 310.45412 23339.803 23339.803 2471.9104 2471.9104 Loop time of 17.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.138 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 | 17.298 | 17.298 | 17.298 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040449 | 0.040449 | 0.040449 | 0.0 | 0.23 Output | 5.878e-05 | 5.878e-05 | 5.878e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.81 Other | | 0.02081 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940.0 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 69.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897038952665, Press = -0.0198962659971062 Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8077.2375 -8077.2375 -8157.4561 -8157.4561 310.45412 310.45412 23339.803 23339.803 2471.9104 2471.9104 353000 -8080.9613 -8080.9613 -8162.9286 -8162.9286 317.22169 317.22169 23364.565 23364.565 296.91294 296.91294 Loop time of 17.5158 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.866 hours/ns, 57.091 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 | 17.313 | 17.313 | 17.313 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040595 | 0.040595 | 0.040595 | 0.0 | 0.23 Output | 5.917e-05 | 5.917e-05 | 5.917e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081.0 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 69.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893821089352, Press = -0.558632858361525 Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8080.9613 -8080.9613 -8162.9286 -8162.9286 317.22169 317.22169 23364.565 23364.565 296.91294 296.91294 354000 -8076.7753 -8076.7753 -8159.8342 -8159.8342 321.44671 321.44671 23397.579 23397.579 -1604.5708 -1604.5708 Loop time of 17.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.087 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 | 17.314 | 17.314 | 17.314 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 0.23 Output | 5.9926e-05 | 5.9926e-05 | 5.9926e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138839.0 ave 138839 max 138839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138839 Ave neighs/atom = 69.419500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89334016928, Press = -0.0877883233031587 Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8076.7753 -8076.7753 -8159.8342 -8159.8342 321.44671 321.44671 23397.579 23397.579 -1604.5708 -1604.5708 355000 -8080.0454 -8080.0454 -8160.4825 -8160.4825 311.30002 311.30002 23364.479 23364.479 603.86132 603.86132 Loop time of 17.5156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.092 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 | 17.312 | 17.312 | 17.312 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.23 Output | 7.7857e-05 | 7.7857e-05 | 7.7857e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138679.0 ave 138679 max 138679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138679 Ave neighs/atom = 69.339500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89368156877, Press = -0.168402809178821 Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8080.0454 -8080.0454 -8160.4825 -8160.4825 311.30002 311.30002 23364.479 23364.479 603.86132 603.86132 356000 -8076.5478 -8076.5478 -8158.8679 -8158.8679 318.58744 318.58744 23384.25 23384.25 -484.87654 -484.87654 Loop time of 17.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.076 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 | 17.317 | 17.317 | 17.317 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040439 | 0.040439 | 0.040439 | 0.0 | 0.23 Output | 5.8095e-05 | 5.8095e-05 | 5.8095e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.81 Other | | 0.02095 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138963.0 ave 138963 max 138963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138963 Ave neighs/atom = 69.481500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901852204126, Press = -0.257121692988681 Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8076.5478 -8076.5478 -8158.8679 -8158.8679 318.58744 318.58744 23384.25 23384.25 -484.87654 -484.87654 357000 -8078.3442 -8078.3442 -8157.6501 -8157.6501 306.92181 306.92181 23390.812 23390.812 -775.72409 -775.72409 Loop time of 17.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.160 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 | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.23 Output | 5.9347e-05 | 5.9347e-05 | 5.9347e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782.0 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 69.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902819953566, Press = -0.0476017296098596 Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8078.3442 -8078.3442 -8157.6501 -8157.6501 306.92181 306.92181 23390.812 23390.812 -775.72409 -775.72409 358000 -8074.8908 -8074.8908 -8158.7148 -8158.7148 324.40758 324.40758 23342.497 23342.497 2457.3775 2457.3775 Loop time of 17.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.944 ns/day, 4.854 hours/ns, 57.223 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 | 17.272 | 17.272 | 17.272 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.23 Output | 5.8471e-05 | 5.8471e-05 | 5.8471e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138771.0 ave 138771 max 138771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138771 Ave neighs/atom = 69.385500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909909775338, Press = -0.109893519424382 Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8074.8908 -8074.8908 -8158.7148 -8158.7148 324.40758 324.40758 23342.497 23342.497 2457.3775 2457.3775 359000 -8079.6935 -8079.6935 -8159.1531 -8159.1531 307.51699 307.51699 23377.142 23377.142 22.615131 22.615131 Loop time of 17.5393 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.015 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 | 17.336 | 17.336 | 17.336 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040813 | 0.040813 | 0.040813 | 0.0 | 0.23 Output | 5.7519e-05 | 5.7519e-05 | 5.7519e-05 | 0.0 | 0.00 Modify | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139033.0 ave 139033 max 139033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139033 Ave neighs/atom = 69.516500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915806591586, Press = -0.367362434635943 Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8079.6935 -8079.6935 -8159.1531 -8159.1531 307.51699 307.51699 23377.142 23377.142 22.615131 22.615131 360000 -8080.2914 -8080.2914 -8159.2498 -8159.2498 305.57734 305.57734 23399.299 23399.299 -1708.9159 -1708.9159 Loop time of 17.5177 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.085 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 | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.23 Output | 5.8331e-05 | 5.8331e-05 | 5.8331e-05 | 0.0 | 0.00 Modify | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138708.0 ave 138708 max 138708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138708 Ave neighs/atom = 69.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917289701016, Press = -0.162196710709842 Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8080.2914 -8080.2914 -8159.2498 -8159.2498 305.57734 305.57734 23399.299 23399.299 -1708.9159 -1708.9159 361000 -8078.0967 -8078.0967 -8157.4724 -8157.4724 307.1923 307.1923 23329.796 23329.796 3186.5793 3186.5793 Loop time of 17.5174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.086 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 | 17.314 | 17.314 | 17.314 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 0.23 Output | 5.9098e-05 | 5.9098e-05 | 5.9098e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138712.0 ave 138712 max 138712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138712 Ave neighs/atom = 69.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917952986249, Press = 0.0952039463652593 Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8078.0967 -8078.0967 -8157.4724 -8157.4724 307.1923 307.1923 23329.796 23329.796 3186.5793 3186.5793 362000 -8080.0237 -8080.0237 -8162.0082 -8162.0082 317.2884 317.2884 23352.992 23352.992 1184.4288 1184.4288 Loop time of 17.5261 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.058 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 | 17.323 | 17.323 | 17.323 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 0.23 Output | 8.3848e-05 | 8.3848e-05 | 8.3848e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190.0 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 69.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90943363432, Press = -0.52164032261823 Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8080.0237 -8080.0237 -8162.0082 -8162.0082 317.2884 317.2884 23352.992 23352.992 1184.4288 1184.4288 363000 -8078.8025 -8078.8025 -8158.643 -8158.643 308.9912 308.9912 23414.991 23414.991 -2548.7367 -2548.7367 Loop time of 17.5177 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.085 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 | 17.314 | 17.314 | 17.314 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040696 | 0.040696 | 0.040696 | 0.0 | 0.23 Output | 6.0321e-05 | 6.0321e-05 | 6.0321e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945.0 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 69.472500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910006804655, Press = -0.232713667263813 Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8078.8025 -8078.8025 -8158.643 -8158.643 308.9912 308.9912 23414.991 23414.991 -2548.7367 -2548.7367 364000 -8078.0781 -8078.0781 -8157.9517 -8157.9517 309.11898 309.11898 23370.465 23370.465 282.15692 282.15692 Loop time of 17.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 0.23 Output | 5.9031e-05 | 5.9031e-05 | 5.9031e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138560.0 ave 138560 max 138560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138560 Ave neighs/atom = 69.280000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908822147315, Press = -0.00993247872888909 Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8078.0781 -8078.0781 -8157.9517 -8157.9517 309.11898 309.11898 23370.465 23370.465 282.15692 282.15692 365000 -8080.4495 -8080.4495 -8159.3269 -8159.3269 305.26368 305.26368 23368.281 23368.281 112.3368 112.3368 Loop time of 17.5336 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.033 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 | 17.33 | 17.33 | 17.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 0.23 Output | 5.8531e-05 | 5.8531e-05 | 5.8531e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138927.0 ave 138927 max 138927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138927 Ave neighs/atom = 69.463500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910570672134, Press = -0.211794773801453 Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8080.4495 -8080.4495 -8159.3269 -8159.3269 305.26368 305.26368 23368.281 23368.281 112.3368 112.3368 366000 -8075.5831 -8075.5831 -8158.4639 -8158.4639 320.75726 320.75726 23406.535 23406.535 -1796.4152 -1796.4152 Loop time of 17.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040634 | 0.040634 | 0.040634 | 0.0 | 0.23 Output | 5.8925e-05 | 5.8925e-05 | 5.8925e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903.0 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 69.451500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912284412329, Press = -0.0922594414321155 Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8075.5831 -8075.5831 -8158.4639 -8158.4639 320.75726 320.75726 23406.535 23406.535 -1796.4152 -1796.4152 367000 -8078.7217 -8078.7217 -8161.7262 -8161.7262 321.236 321.236 23340.895 23340.895 2267.6512 2267.6512 Loop time of 17.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040688 | 0.040688 | 0.040688 | 0.0 | 0.23 Output | 5.9149e-05 | 5.9149e-05 | 5.9149e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138621.0 ave 138621 max 138621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138621 Ave neighs/atom = 69.310500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909568601156, Press = 0.186222755708615 Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8078.7217 -8078.7217 -8161.7262 -8161.7262 321.236 321.236 23340.895 23340.895 2267.6512 2267.6512 368000 -8079.5304 -8079.5304 -8158.8841 -8158.8841 307.10726 307.10726 23348.394 23348.394 1808.3897 1808.3897 Loop time of 17.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040532 | 0.040532 | 0.040532 | 0.0 | 0.23 Output | 5.8841e-05 | 5.8841e-05 | 5.8841e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898.0 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 69.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905700978463, Press = -0.28239084229632 Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8079.5304 -8079.5304 -8158.8841 -8158.8841 307.10726 307.10726 23348.394 23348.394 1808.3897 1808.3897 369000 -8076.848 -8076.848 -8159.8806 -8159.8806 321.34472 321.34472 23398.745 23398.745 -1635.1208 -1635.1208 Loop time of 17.5464 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.992 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 | 17.343 | 17.343 | 17.343 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04051 | 0.04051 | 0.04051 | 0.0 | 0.23 Output | 9.0119e-05 | 9.0119e-05 | 9.0119e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017.0 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 69.508500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898331888535, Press = -0.176620166728621 Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8076.848 -8076.848 -8159.8806 -8159.8806 321.34472 321.34472 23398.745 23398.745 -1635.1208 -1635.1208 370000 -8080.5025 -8080.5025 -8160.1419 -8160.1419 308.21268 308.21268 23361.823 23361.823 705.68487 705.68487 Loop time of 17.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.108 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 | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.23 Output | 5.9363e-05 | 5.9363e-05 | 5.9363e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138694.0 ave 138694 max 138694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138694 Ave neighs/atom = 69.347000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895913065724, Press = -0.056464915278615 Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8080.5025 -8080.5025 -8160.1419 -8160.1419 308.21268 308.21268 23361.823 23361.823 705.68487 705.68487 371000 -8078.1444 -8078.1444 -8161.1359 -8161.1359 321.18558 321.18558 23357.276 23357.276 1245.0979 1245.0979 Loop time of 17.5198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.867 hours/ns, 57.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 0.23 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917.0 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 69.458500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887783685661, Press = -0.16005581477021 Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8078.1444 -8078.1444 -8161.1359 -8161.1359 321.18558 321.18558 23357.276 23357.276 1245.0979 1245.0979 372000 -8079.7287 -8079.7287 -8159.2019 -8159.2019 307.56967 307.56967 23378.666 23378.666 -260.19447 -260.19447 Loop time of 17.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.928 ns/day, 4.871 hours/ns, 57.032 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 | 17.33 | 17.33 | 17.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 0.23 Output | 7.579e-05 | 7.579e-05 | 7.579e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829.0 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 69.414500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88714920817, Press = -0.213476051876345 Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8079.7287 -8079.7287 -8159.2019 -8159.2019 307.56967 307.56967 23378.666 23378.666 -260.19447 -260.19447 373000 -8079.0629 -8079.0629 -8159.6616 -8159.6616 311.92517 311.92517 23372.297 23372.297 132.69877 132.69877 Loop time of 17.5042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.129 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 0.23 Output | 5.8604e-05 | 5.8604e-05 | 5.8604e-05 | 0.0 | 0.00 Modify | 0.14156 | 0.14156 | 0.14156 | 0.0 | 0.81 Other | | 0.02082 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820.0 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 69.410000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885181307462, Press = -0.0618136255791599 Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8079.0629 -8079.0629 -8159.6616 -8159.6616 311.92517 311.92517 23372.297 23372.297 132.69877 132.69877 374000 -8076.5412 -8076.5412 -8160.2093 -8160.2093 323.80424 323.80424 23360.514 23360.514 1239.5358 1239.5358 Loop time of 17.488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.182 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 0.23 Output | 6.0074e-05 | 6.0074e-05 | 6.0074e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138794.0 ave 138794 max 138794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138794 Ave neighs/atom = 69.397000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889101699559, Press = -0.122639057546536 Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8076.5412 -8076.5412 -8160.2093 -8160.2093 323.80424 323.80424 23360.514 23360.514 1239.5358 1239.5358 375000 -8080.0814 -8080.0814 -8159.1401 -8159.1401 305.96523 305.96523 23364.546 23364.546 676.59158 676.59158 Loop time of 17.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 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 | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040656 | 0.040656 | 0.040656 | 0.0 | 0.23 Output | 5.7903e-05 | 5.7903e-05 | 5.7903e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901.0 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 69.450500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884104970681, Press = -0.29639263375243 Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8080.0814 -8080.0814 -8159.1401 -8159.1401 305.96523 305.96523 23364.546 23364.546 676.59158 676.59158 376000 -8080.0717 -8080.0717 -8159.2228 -8159.2228 306.32287 306.32287 23406.098 23406.098 -2172.6982 -2172.6982 Loop time of 17.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.863 hours/ns, 57.124 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 | 17.303 | 17.303 | 17.303 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.23 Output | 8.292e-05 | 8.292e-05 | 8.292e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138874.0 ave 138874 max 138874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138874 Ave neighs/atom = 69.437000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885747693702, Press = -0.190871287191017 Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8080.0717 -8080.0717 -8159.2228 -8159.2228 306.32287 306.32287 23406.098 23406.098 -2172.6982 -2172.6982 377000 -8078.4319 -8078.4319 -8157.4293 -8157.4293 305.72805 305.72805 23361.504 23361.504 1101.8718 1101.8718 Loop time of 17.5044 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.129 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 0.23 Output | 5.9632e-05 | 5.9632e-05 | 5.9632e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138683.0 ave 138683 max 138683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138683 Ave neighs/atom = 69.341500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88645151905, Press = 0.061889680757879 Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8078.4319 -8078.4319 -8157.4293 -8157.4293 305.72805 305.72805 23361.504 23361.504 1101.8718 1101.8718 378000 -8076.9098 -8076.9098 -8158.027 -8158.027 313.93187 313.93187 23341.3 23341.3 2334.875 2334.875 Loop time of 17.5147 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.095 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 | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 0.23 Output | 6.3537e-05 | 6.3537e-05 | 6.3537e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138955.0 ave 138955 max 138955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138955 Ave neighs/atom = 69.477500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887180245069, Press = -0.258781846626334 Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8076.9098 -8076.9098 -8158.027 -8158.027 313.93187 313.93187 23341.3 23341.3 2334.875 2334.875 379000 -8080.8126 -8080.8126 -8160.5569 -8160.5569 308.61871 308.61871 23407.96 23407.96 -2482.9965 -2482.9965 Loop time of 17.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.863 hours/ns, 57.126 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 | 17.302 | 17.302 | 17.302 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.23 Output | 5.8712e-05 | 5.8712e-05 | 5.8712e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138993.0 ave 138993 max 138993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138993 Ave neighs/atom = 69.496500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882015969235, Press = -0.262615158631279 Setting up Verlet run ... Unit style : metal Current step : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8080.8126 -8080.8126 -8160.5569 -8160.5569 308.61871 308.61871 23407.96 23407.96 -2482.9965 -2482.9965 380000 -8077.463 -8077.463 -8157.9005 -8157.9005 311.30156 311.30156 23395.665 23395.665 -1170.6462 -1170.6462 Loop time of 17.5004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 0.23 Output | 5.8671e-05 | 5.8671e-05 | 5.8671e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138522.0 ave 138522 max 138522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138522 Ave neighs/atom = 69.261000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879000124689, Press = -0.000712742911040234 Setting up Verlet run ... Unit style : metal Current step : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8077.463 -8077.463 -8157.9005 -8157.9005 311.30156 311.30156 23395.665 23395.665 -1170.6462 -1170.6462 381000 -8077.5011 -8077.5011 -8158.6313 -8158.6313 313.982 313.982 23350.808 23350.808 2014.9793 2014.9793 Loop time of 17.5 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.143 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040677 | 0.040677 | 0.040677 | 0.0 | 0.23 Output | 5.882e-05 | 5.882e-05 | 5.882e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138770.0 ave 138770 max 138770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138770 Ave neighs/atom = 69.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871698921269, Press = -0.0910693163061076 Setting up Verlet run ... Unit style : metal Current step : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8077.5011 -8077.5011 -8158.6313 -8158.6313 313.982 313.982 23350.808 23350.808 2014.9793 2014.9793 382000 -8080.727 -8080.727 -8161.2256 -8161.2256 311.53782 311.53782 23366.17 23366.17 448.12792 448.12792 Loop time of 17.5163 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.866 hours/ns, 57.090 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 | 17.313 | 17.313 | 17.313 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 0.23 Output | 7.3534e-05 | 7.3534e-05 | 7.3534e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138946.0 ave 138946 max 138946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138946 Ave neighs/atom = 69.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870251365574, Press = -0.279528469718218 Setting up Verlet run ... Unit style : metal Current step : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8080.727 -8080.727 -8161.2256 -8161.2256 311.53782 311.53782 23366.17 23366.17 448.12792 448.12792 383000 -8076.1374 -8076.1374 -8158.3935 -8158.3935 318.33982 318.33982 23388.806 23388.806 -498.42684 -498.42684 Loop time of 17.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040456 | 0.040456 | 0.040456 | 0.0 | 0.23 Output | 6.3363e-05 | 6.3363e-05 | 6.3363e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138810.0 ave 138810 max 138810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138810 Ave neighs/atom = 69.405000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874950883628, Press = -0.171524246095321 Setting up Verlet run ... Unit style : metal Current step : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8076.1374 -8076.1374 -8158.3935 -8158.3935 318.33982 318.33982 23388.806 23388.806 -498.42684 -498.42684 384000 -8078.3986 -8078.3986 -8158.7064 -8158.7064 310.79948 310.79948 23372.717 23372.717 503.6757 503.6757 Loop time of 17.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.118 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040674 | 0.040674 | 0.040674 | 0.0 | 0.23 Output | 5.9823e-05 | 5.9823e-05 | 5.9823e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138698.0 ave 138698 max 138698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138698 Ave neighs/atom = 69.349000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87880801882, Press = -0.0288463692234763 Setting up Verlet run ... Unit style : metal Current step : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8078.3986 -8078.3986 -8158.7064 -8158.7064 310.79948 310.79948 23372.717 23372.717 503.6757 503.6757 385000 -8075.041 -8075.041 -8158.7921 -8158.7921 324.12545 324.12545 23358.413 23358.413 1420.8778 1420.8778 Loop time of 17.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040664 | 0.040664 | 0.040664 | 0.0 | 0.23 Output | 5.9637e-05 | 5.9637e-05 | 5.9637e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.02081 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805.0 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 69.402500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883933333468, Press = -0.149394553271554 Setting up Verlet run ... Unit style : metal Current step : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8075.041 -8075.041 -8158.7921 -8158.7921 324.12545 324.12545 23358.413 23358.413 1420.8778 1420.8778 386000 -8079.4994 -8079.4994 -8159.1392 -8159.1392 308.2141 308.2141 23396.739 23396.739 -1766.7131 -1766.7131 Loop time of 17.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.052 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 | 17.324 | 17.324 | 17.324 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040809 | 0.040809 | 0.040809 | 0.0 | 0.23 Output | 5.8114e-05 | 5.8114e-05 | 5.8114e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967.0 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 69.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883823592973, Press = -0.437225074475169 Setting up Verlet run ... Unit style : metal Current step : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8079.4994 -8079.4994 -8159.1392 -8159.1392 308.2141 308.2141 23396.739 23396.739 -1766.7131 -1766.7131 387000 -8075.6158 -8075.6158 -8155.8877 -8155.8877 310.66057 310.66057 23409.823 23409.823 -1729.7647 -1729.7647 Loop time of 17.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040482 | 0.040482 | 0.040482 | 0.0 | 0.23 Output | 5.9811e-05 | 5.9811e-05 | 5.9811e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138764.0 ave 138764 max 138764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138764 Ave neighs/atom = 69.382000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890296761178, Press = 0.0489940339407037 Setting up Verlet run ... Unit style : metal Current step : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8075.6158 -8075.6158 -8155.8877 -8155.8877 310.66057 310.66057 23409.823 23409.823 -1729.7647 -1729.7647 388000 -8078.5132 -8078.5132 -8160.264 -8160.264 316.38408 316.38408 23350.753 23350.753 1696.1239 1696.1239 Loop time of 17.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.866 hours/ns, 57.090 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 | 17.313 | 17.313 | 17.313 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 0.23 Output | 5.8458e-05 | 5.8458e-05 | 5.8458e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.81 Other | | 0.02081 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782.0 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 69.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895577906048, Press = -0.0758941892736713 Setting up Verlet run ... Unit style : metal Current step : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8078.5132 -8078.5132 -8160.264 -8160.264 316.38408 316.38408 23350.753 23350.753 1696.1239 1696.1239 389000 -8076.3287 -8076.3287 -8157.3946 -8157.3946 313.73338 313.73338 23361.999 23361.999 1342.2871 1342.2871 Loop time of 17.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040671 | 0.040671 | 0.040671 | 0.0 | 0.23 Output | 7.9466e-05 | 7.9466e-05 | 7.9466e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.81 Other | | 0.02093 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138923.0 ave 138923 max 138923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138923 Ave neighs/atom = 69.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900030089663, Press = -0.235162919026316 Setting up Verlet run ... Unit style : metal Current step : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8076.3287 -8076.3287 -8157.3946 -8157.3946 313.73338 313.73338 23361.999 23361.999 1342.2871 1342.2871 390000 -8080.3419 -8080.3419 -8158.4006 -8158.4006 302.09543 302.09543 23388.872 23388.872 -1112.2275 -1112.2275 Loop time of 17.5484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.875 hours/ns, 56.985 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 | 17.345 | 17.345 | 17.345 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04088 | 0.04088 | 0.04088 | 0.0 | 0.23 Output | 5.8087e-05 | 5.8087e-05 | 5.8087e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138970.0 ave 138970 max 138970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138970 Ave neighs/atom = 69.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899594555184, Press = -0.129117806438676 Setting up Verlet run ... Unit style : metal Current step : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8080.3419 -8080.3419 -8158.4006 -8158.4006 302.09543 302.09543 23388.872 23388.872 -1112.2275 -1112.2275 391000 -8075.5168 -8075.5168 -8156.7454 -8156.7454 314.36291 314.36291 23386.46 23386.46 -392.27424 -392.27424 Loop time of 17.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 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 | 17.297 | 17.297 | 17.297 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.23 Output | 6.4754e-05 | 6.4754e-05 | 6.4754e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.81 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138746.0 ave 138746 max 138746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138746 Ave neighs/atom = 69.373000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902156549093, Press = -0.0417571735161043 Setting up Verlet run ... Unit style : metal Current step : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8075.5168 -8075.5168 -8156.7454 -8156.7454 314.36291 314.36291 23386.46 23386.46 -392.27424 -392.27424 392000 -8082.6281 -8082.6281 -8162.2348 -8162.2348 308.0862 308.0862 23346.29 23346.29 1477.4882 1477.4882 Loop time of 17.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 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 | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040835 | 0.040835 | 0.040835 | 0.0 | 0.23 Output | 6.0689e-05 | 6.0689e-05 | 6.0689e-05 | 0.0 | 0.00 Modify | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.81 Other | | 0.02094 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813.0 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 69.406500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899374720537, Press = -0.233367384960979 Setting up Verlet run ... Unit style : metal Current step : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8082.6281 -8082.6281 -8162.2348 -8162.2348 308.0862 308.0862 23346.29 23346.29 1477.4882 1477.4882 393000 -8077.4062 -8077.4062 -8156.7458 -8156.7458 307.05257 307.05257 23410.555 23410.555 -2053.0771 -2053.0771 Loop time of 17.511 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.107 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040504 | 0.040504 | 0.040504 | 0.0 | 0.23 Output | 5.6581e-05 | 5.6581e-05 | 5.6581e-05 | 0.0 | 0.00 Modify | 0.14165 | 0.14165 | 0.14165 | 0.0 | 0.81 Other | | 0.0208 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841.0 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 69.420500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89741232991, Press = -0.213418477010228 Setting up Verlet run ... Unit style : metal Current step : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8077.4062 -8077.4062 -8156.7458 -8156.7458 307.05257 307.05257 23410.555 23410.555 -2053.0771 -2053.0771 394000 -8074.1783 -8074.1783 -8157.5027 -8157.5027 322.47414 322.47414 23378.546 23378.546 11.416087 11.416087 Loop time of 17.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 0.23 Output | 5.8866e-05 | 5.8866e-05 | 5.8866e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138684.0 ave 138684 max 138684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138684 Ave neighs/atom = 69.342000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89837035187, Press = 0.0418674147696611 Setting up Verlet run ... Unit style : metal Current step : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8074.1783 -8074.1783 -8157.5027 -8157.5027 322.47414 322.47414 23378.546 23378.546 11.416087 11.416087 395000 -8079.3737 -8079.3737 -8159.1455 -8159.1455 308.72507 308.72507 23343.69 23343.69 2051.2164 2051.2164 Loop time of 17.5101 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 0.23 Output | 5.7956e-05 | 5.7956e-05 | 5.7956e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832.0 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 69.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903899068157, Press = -0.221016483804622 Setting up Verlet run ... Unit style : metal Current step : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8079.3737 -8079.3737 -8159.1455 -8159.1455 308.72507 308.72507 23343.69 23343.69 2051.2164 2051.2164 396000 -8076.7674 -8076.7674 -8158.2596 -8158.2596 315.38318 315.38318 23395.394 23395.394 -1287.3857 -1287.3857 Loop time of 17.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.104 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040737 | 0.040737 | 0.040737 | 0.0 | 0.23 Output | 8.2266e-05 | 8.2266e-05 | 8.2266e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.81 Other | | 0.02105 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959.0 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.479500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908279749296, Press = -0.202497597824788 Setting up Verlet run ... Unit style : metal Current step : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8076.7674 -8076.7674 -8158.2596 -8158.2596 315.38318 315.38318 23395.394 23395.394 -1287.3857 -1287.3857 397000 -8078.0253 -8078.0253 -8157.8833 -8157.8833 309.05873 309.05873 23376.069 23376.069 40.237409 40.237409 Loop time of 17.51 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.23 Output | 5.8069e-05 | 5.8069e-05 | 5.8069e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138709.0 ave 138709 max 138709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138709 Ave neighs/atom = 69.354500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910832407153, Press = -0.120349112768827 Setting up Verlet run ... Unit style : metal Current step : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8078.0253 -8078.0253 -8157.8833 -8157.8833 309.05873 309.05873 23376.069 23376.069 40.237409 40.237409 398000 -8073.4004 -8073.4004 -8154.7671 -8154.7671 314.89773 314.89773 23372.164 23372.164 1073.3022 1073.3022 Loop time of 17.5169 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.088 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 | 17.313 | 17.313 | 17.313 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.23 Output | 5.7985e-05 | 5.7985e-05 | 5.7985e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138846.0 ave 138846 max 138846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138846 Ave neighs/atom = 69.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910591112661, Press = -0.152184311590625 Setting up Verlet run ... Unit style : metal Current step : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8073.4004 -8073.4004 -8154.7671 -8154.7671 314.89773 314.89773 23372.164 23372.164 1073.3022 1073.3022 399000 -8078.1695 -8078.1695 -8159.5693 -8159.5693 315.02576 315.02576 23368.2 23368.2 357.73514 357.73514 Loop time of 17.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.109 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 | 17.307 | 17.307 | 17.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040722 | 0.040722 | 0.040722 | 0.0 | 0.23 Output | 5.9358e-05 | 5.9358e-05 | 5.9358e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931.0 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 69.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918291192226, Press = -0.204367620999891 Setting up Verlet run ... Unit style : metal Current step : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8078.1695 -8078.1695 -8159.5693 -8159.5693 315.02576 315.02576 23368.2 23368.2 357.73514 357.73514 400000 -8079.3386 -8079.3386 -8160.4078 -8160.4078 313.74592 313.74592 23367.743 23367.743 349.85077 349.85077 Loop time of 17.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04062 | 0.04062 | 0.04062 | 0.0 | 0.23 Output | 5.8816e-05 | 5.8816e-05 | 5.8816e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901.0 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 69.450500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916539612416, Press = -0.139014130438976 Setting up Verlet run ... Unit style : metal Current step : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8079.3386 -8079.3386 -8160.4078 -8160.4078 313.74592 313.74592 23367.743 23367.743 349.85077 349.85077 401000 -8076.8304 -8076.8304 -8157.6053 -8157.6053 312.60697 312.60697 23375.29 23375.29 246.7473 246.7473 Loop time of 17.4669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.947 ns/day, 4.852 hours/ns, 57.251 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 | 17.263 | 17.263 | 17.263 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040722 | 0.040722 | 0.040722 | 0.0 | 0.23 Output | 7.5482e-05 | 7.5482e-05 | 7.5482e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02093 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138743.0 ave 138743 max 138743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138743 Ave neighs/atom = 69.371500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911548828589, Press = -0.174425432134186 Setting up Verlet run ... Unit style : metal Current step : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8076.8304 -8076.8304 -8157.6053 -8157.6053 312.60697 312.60697 23375.29 23375.29 246.7473 246.7473 402000 -8077.2949 -8077.2949 -8159.7504 -8159.7504 319.11105 319.11105 23376.92 23376.92 -75.110068 -75.110068 Loop time of 17.4786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.213 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 | 17.275 | 17.275 | 17.275 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.23 Output | 6.3888e-05 | 6.3888e-05 | 6.3888e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928.0 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9094092064, Press = -0.175543036460541 Setting up Verlet run ... Unit style : metal Current step : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8077.2949 -8077.2949 -8159.7504 -8159.7504 319.11105 319.11105 23376.92 23376.92 -75.110068 -75.110068 403000 -8079.1895 -8079.1895 -8160.5373 -8160.5373 314.8245 314.8245 23379.132 23379.132 -466.09776 -466.09776 Loop time of 17.504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04082 | 0.04082 | 0.04082 | 0.0 | 0.23 Output | 8.346e-05 | 8.346e-05 | 8.346e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02095 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138744.0 ave 138744 max 138744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138744 Ave neighs/atom = 69.372000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915123339154, Press = -0.181879531068278 Setting up Verlet run ... Unit style : metal Current step : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8079.1895 -8079.1895 -8160.5373 -8160.5373 314.8245 314.8245 23379.132 23379.132 -466.09776 -466.09776 404000 -8075.6439 -8075.6439 -8156.9307 -8156.9307 314.58828 314.58828 23373.828 23373.828 80.656178 80.656178 Loop time of 17.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.062 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 | 17.322 | 17.322 | 17.322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 0.23 Output | 5.8701e-05 | 5.8701e-05 | 5.8701e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138724.0 ave 138724 max 138724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138724 Ave neighs/atom = 69.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920959560172, Press = -0.165819851597669 Setting up Verlet run ... Unit style : metal Current step : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8075.6439 -8075.6439 -8156.9307 -8156.9307 314.58828 314.58828 23373.828 23373.828 80.656178 80.656178 405000 -8081.4933 -8081.4933 -8160.8476 -8160.8476 307.10936 307.10936 23388.853 23388.853 -1048.1745 -1048.1745 Loop time of 17.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.119 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 | 17.304 | 17.304 | 17.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 0.23 Output | 5.7594e-05 | 5.7594e-05 | 5.7594e-05 | 0.0 | 0.00 Modify | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138989.0 ave 138989 max 138989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138989 Ave neighs/atom = 69.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919619866507, Press = -0.259492660086337 Setting up Verlet run ... Unit style : metal Current step : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8081.4933 -8081.4933 -8160.8476 -8160.8476 307.10936 307.10936 23388.853 23388.853 -1048.1745 -1048.1745 406000 -8076.9139 -8076.9139 -8157.2397 -8157.2397 310.86919 310.86919 23373.885 23373.885 540.58929 540.58929 Loop time of 17.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.861 hours/ns, 57.148 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 | 17.295 | 17.295 | 17.295 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 0.23 Output | 5.7194e-05 | 5.7194e-05 | 5.7194e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138664.0 ave 138664 max 138664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138664 Ave neighs/atom = 69.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916975913512, Press = -0.0749704338315707 Setting up Verlet run ... Unit style : metal Current step : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8076.9139 -8076.9139 -8157.2397 -8157.2397 310.86919 310.86919 23373.885 23373.885 540.58929 540.58929 407000 -8077.4704 -8077.4704 -8159.9502 -8159.9502 319.20533 319.20533 23349.035 23349.035 1862.6876 1862.6876 Loop time of 17.499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.146 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.23 Output | 5.9544e-05 | 5.9544e-05 | 5.9544e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879.0 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.439500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918865999632, Press = -0.259197800365229 Setting up Verlet run ... Unit style : metal Current step : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8077.4704 -8077.4704 -8159.9502 -8159.9502 319.20533 319.20533 23349.035 23349.035 1862.6876 1862.6876 408000 -8077.2799 -8077.2799 -8160.1033 -8160.1033 320.53497 320.53497 23418.686 23418.686 -2994.4378 -2994.4378 Loop time of 17.5022 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.136 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 | 17.299 | 17.299 | 17.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.23 Output | 5.8489e-05 | 5.8489e-05 | 5.8489e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854.0 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 69.427000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926878284695, Press = -0.350753524528677 Setting up Verlet run ... Unit style : metal Current step : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8077.2799 -8077.2799 -8160.1033 -8160.1033 320.53497 320.53497 23418.686 23418.686 -2994.4378 -2994.4378 409000 -8079.6512 -8079.6512 -8159.6013 -8159.6013 309.41507 309.41507 23378.975 23378.975 -163.23105 -163.23105 Loop time of 17.4802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.856 hours/ns, 57.208 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 | 17.277 | 17.277 | 17.277 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040693 | 0.040693 | 0.040693 | 0.0 | 0.23 Output | 6.1037e-05 | 6.1037e-05 | 6.1037e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138518.0 ave 138518 max 138518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138518 Ave neighs/atom = 69.259000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925450339224, Press = -0.069335429581887 Setting up Verlet run ... Unit style : metal Current step : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8079.6512 -8079.6512 -8159.6013 -8159.6013 309.41507 309.41507 23378.975 23378.975 -163.23105 -163.23105 410000 -8076.0965 -8076.0965 -8157.776 -8157.776 316.10814 316.10814 23361.953 23361.953 913.31197 913.31197 Loop time of 17.5214 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.073 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 | 17.318 | 17.318 | 17.318 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040624 | 0.040624 | 0.040624 | 0.0 | 0.23 Output | 8.4476e-05 | 8.4476e-05 | 8.4476e-05 | 0.0 | 0.00 Modify | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792.0 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931535602654, Press = -0.224132405756518 Setting up Verlet run ... Unit style : metal Current step : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8076.0965 -8076.0965 -8157.776 -8157.776 316.10814 316.10814 23361.953 23361.953 913.31197 913.31197 411000 -8075.8829 -8075.8829 -8159.1866 -8159.1866 322.39368 322.39368 23381.687 23381.687 -252.21379 -252.21379 Loop time of 17.492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.169 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 | 17.289 | 17.289 | 17.289 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.23 Output | 6.2892e-05 | 6.2892e-05 | 6.2892e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138950.0 ave 138950 max 138950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138950 Ave neighs/atom = 69.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933986004004, Press = -0.284555583923939 Setting up Verlet run ... Unit style : metal Current step : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8075.8829 -8075.8829 -8159.1866 -8159.1866 322.39368 322.39368 23381.687 23381.687 -252.21379 -252.21379 412000 -8081.2406 -8081.2406 -8160.2627 -8160.2627 305.82382 305.82382 23369.131 23369.131 320.99581 320.99581 Loop time of 17.496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.293 | 17.293 | 17.293 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040578 | 0.040578 | 0.040578 | 0.0 | 0.23 Output | 6.079e-05 | 6.079e-05 | 6.079e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801.0 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.400500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933180451409, Press = -0.141698727743473 Setting up Verlet run ... Unit style : metal Current step : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8081.2406 -8081.2406 -8160.2627 -8160.2627 305.82382 305.82382 23369.131 23369.131 320.99581 320.99581 413000 -8076.8475 -8076.8475 -8159.0509 -8159.0509 318.13587 318.13587 23348.213 23348.213 2034.2705 2034.2705 Loop time of 17.506 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.123 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 | 17.302 | 17.302 | 17.302 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.23 Output | 6.0573e-05 | 6.0573e-05 | 6.0573e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.81 Other | | 0.02086 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138802.0 ave 138802 max 138802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138802 Ave neighs/atom = 69.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928812624967, Press = -0.190888519395913 Setting up Verlet run ... Unit style : metal Current step : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8076.8475 -8076.8475 -8159.0509 -8159.0509 318.13587 318.13587 23348.213 23348.213 2034.2705 2034.2705 414000 -8083.6778 -8083.6778 -8159.7793 -8159.7793 294.5207 294.5207 23380.991 23380.991 -593.03465 -593.03465 Loop time of 17.4952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.159 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 | 17.292 | 17.292 | 17.292 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040564 | 0.040564 | 0.040564 | 0.0 | 0.23 Output | 5.9481e-05 | 5.9481e-05 | 5.9481e-05 | 0.0 | 0.00 Modify | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889.0 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 69.444500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923690253621, Press = -0.432777519659906 Setting up Verlet run ... Unit style : metal Current step : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8083.6778 -8083.6778 -8159.7793 -8159.7793 294.5207 294.5207 23380.991 23380.991 -593.03465 -593.03465 415000 -8076.6058 -8076.6058 -8160.3235 -8160.3235 323.99623 323.99623 23411.888 23411.888 -2734.5444 -2734.5444 Loop time of 17.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.128 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 | 17.301 | 17.301 | 17.301 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04068 | 0.04068 | 0.04068 | 0.0 | 0.23 Output | 5.8076e-05 | 5.8076e-05 | 5.8076e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138669.0 ave 138669 max 138669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138669 Ave neighs/atom = 69.334500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924519188074, Press = -0.154722479023309 Setting up Verlet run ... Unit style : metal Current step : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8076.6058 -8076.6058 -8160.3235 -8160.3235 323.99623 323.99623 23411.888 23411.888 -2734.5444 -2734.5444 416000 -8081.4772 -8081.4772 -8161.2189 -8161.2189 308.60886 308.60886 23343.647 23343.647 1961.8864 1961.8864 Loop time of 17.486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 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 | 17.282 | 17.282 | 17.282 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040816 | 0.040816 | 0.040816 | 0.0 | 0.23 Output | 6.041e-05 | 6.041e-05 | 6.041e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138494.0 ave 138494 max 138494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138494 Ave neighs/atom = 69.247000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919842400363, Press = -0.10556925401276 Setting up Verlet run ... Unit style : metal Current step : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8081.4772 -8081.4772 -8161.2189 -8161.2189 308.60886 308.60886 23343.647 23343.647 1961.8864 1961.8864 417000 -8079.7964 -8079.7964 -8162.0414 -8162.0414 318.29676 318.29676 23361.861 23361.861 981.77742 981.77742 Loop time of 17.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 0.23 Output | 8.7198e-05 | 8.7198e-05 | 8.7198e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138915.0 ave 138915 max 138915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138915 Ave neighs/atom = 69.457500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91997804903, Press = -0.249221183522778 Setting up Verlet run ... Unit style : metal Current step : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8079.7964 -8079.7964 -8162.0414 -8162.0414 318.29676 318.29676 23361.861 23361.861 981.77742 981.77742 418000 -8074.4001 -8074.4001 -8157.233 -8157.233 320.57199 320.57199 23401.771 23401.771 -1323.1819 -1323.1819 Loop time of 17.4919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.169 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 | 17.289 | 17.289 | 17.289 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040636 | 0.040636 | 0.040636 | 0.0 | 0.23 Output | 6.1565e-05 | 6.1565e-05 | 6.1565e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.81 Other | | 0.02082 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832.0 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 69.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925978905188, Press = -0.255974549282008 Setting up Verlet run ... Unit style : metal Current step : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8074.4001 -8074.4001 -8157.233 -8157.233 320.57199 320.57199 23401.771 23401.771 -1323.1819 -1323.1819 419000 -8078.6566 -8078.6566 -8158.1678 -8158.1678 307.71659 307.71659 23362.707 23362.707 1172.3624 1172.3624 Loop time of 17.5246 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.063 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 | 17.321 | 17.321 | 17.321 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.23 Output | 5.835e-05 | 5.835e-05 | 5.835e-05 | 0.0 | 0.00 Modify | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.81 Other | | 0.02089 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803.0 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 69.401500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929598086621, Press = 0.086089908524986 Setting up Verlet run ... Unit style : metal Current step : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8078.6566 -8078.6566 -8158.1678 -8158.1678 307.71659 307.71659 23362.707 23362.707 1172.3624 1172.3624 420000 -8081.065 -8081.065 -8163.0975 -8163.0975 317.47437 317.47437 23323.352 23323.352 3413.0064 3413.0064 Loop time of 17.5116 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.105 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040523 | 0.040523 | 0.040523 | 0.0 | 0.23 Output | 5.9738e-05 | 5.9738e-05 | 5.9738e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138916.0 ave 138916 max 138916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138916 Ave neighs/atom = 69.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93291410943, Press = -0.312909757211162 Setting up Verlet run ... Unit style : metal Current step : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8081.065 -8081.065 -8163.0975 -8163.0975 317.47437 317.47437 23323.352 23323.352 3413.0064 3413.0064 421000 -8077.2741 -8077.2741 -8158.8068 -8158.8068 315.54017 315.54017 23389.188 23389.188 -982.01772 -982.01772 Loop time of 17.5115 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.105 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 | 17.308 | 17.308 | 17.308 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040675 | 0.040675 | 0.040675 | 0.0 | 0.23 Output | 5.6947e-05 | 5.6947e-05 | 5.6947e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917.0 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 69.458500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927911079657, Press = -0.265987838237619 Setting up Verlet run ... Unit style : metal Current step : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8077.2741 -8077.2741 -8158.8068 -8158.8068 315.54017 315.54017 23389.188 23389.188 -982.01772 -982.01772 422000 -8079.7166 -8079.7166 -8160.1373 -8160.1373 311.23669 311.23669 23375.742 23375.742 -89.944588 -89.944588 Loop time of 17.485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.192 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 | 17.282 | 17.282 | 17.282 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040374 | 0.040374 | 0.040374 | 0.0 | 0.23 Output | 6.4071e-05 | 6.4071e-05 | 6.4071e-05 | 0.0 | 0.00 Modify | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138835.0 ave 138835 max 138835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138835 Ave neighs/atom = 69.417500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926721634012, Press = -0.117801533055802 Setting up Verlet run ... Unit style : metal Current step : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8079.7166 -8079.7166 -8160.1373 -8160.1373 311.23669 311.23669 23375.742 23375.742 -89.944588 -89.944588 423000 -8077.7122 -8077.7122 -8158.8897 -8158.8897 314.16543 314.16543 23357.122 23357.122 1203.3577 1203.3577 Loop time of 17.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.144 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 | 17.296 | 17.296 | 17.296 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040607 | 0.040607 | 0.040607 | 0.0 | 0.23 Output | 7.1514e-05 | 7.1514e-05 | 7.1514e-05 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.81 Other | | 0.02095 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138730.0 ave 138730 max 138730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138730 Ave neighs/atom = 69.365000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925332345922, Press = -0.189384090900094 Setting up Verlet run ... Unit style : metal Current step : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8077.7122 -8077.7122 -8158.8897 -8158.8897 314.16543 314.16543 23357.122 23357.122 1203.3577 1203.3577 424000 -8079.5348 -8079.5348 -8160.6954 -8160.6954 314.09999 314.09999 23391.362 23391.362 -1142.1913 -1142.1913 Loop time of 17.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.101 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 | 17.31 | 17.31 | 17.31 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040631 | 0.040631 | 0.040631 | 0.0 | 0.23 Output | 5.8132e-05 | 5.8132e-05 | 5.8132e-05 | 0.0 | 0.00 Modify | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.81 Other | | 0.02091 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908.0 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931313565237, Press = -0.272758363086767 Setting up Verlet run ... Unit style : metal Current step : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8079.5348 -8079.5348 -8160.6954 -8160.6954 314.09999 314.09999 23391.362 23391.362 -1142.1913 -1142.1913 425000 -8076.7719 -8076.7719 -8158.04 -8158.04 314.51622 314.51622 23378.47 23378.47 -50.047813 -50.047813 Loop time of 17.5211 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.074 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 | 17.318 | 17.318 | 17.318 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04052 | 0.04052 | 0.04052 | 0.0 | 0.23 Output | 5.9522e-05 | 5.9522e-05 | 5.9522e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.81 Other | | 0.02093 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138774.0 ave 138774 max 138774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138774 Ave neighs/atom = 69.387000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929094016601, Press = -0.085685152520219 Setting up Verlet run ... Unit style : metal Current step : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8076.7719 -8076.7719 -8158.04 -8158.04 314.51622 314.51622 23378.47 23378.47 -50.047813 -50.047813 426000 -8081.0641 -8081.0641 -8160.5755 -8160.5755 307.71714 307.71714 23355.951 23355.951 1339.1955 1339.1955 Loop time of 17.4887 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.180 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 | 17.285 | 17.285 | 17.285 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.23 Output | 5.8726e-05 | 5.8726e-05 | 5.8726e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792.0 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923842814773, Press = -0.20189869610033 Setting up Verlet run ... Unit style : metal Current step : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8081.0641 -8081.0641 -8160.5755 -8160.5755 307.71714 307.71714 23355.951 23355.951 1339.1955 1339.1955 427000 -8077.0003 -8077.0003 -8159.4044 -8159.4044 318.91215 318.91215 23381.531 23381.531 -296.30825 -296.30825 Loop time of 17.4923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.168 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 | 17.289 | 17.289 | 17.289 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.23 Output | 5.8143e-05 | 5.8143e-05 | 5.8143e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.81 Other | | 0.02088 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882.0 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 69.441000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923751961123, Press = -0.334661222015487 Setting up Verlet run ... Unit style : metal Current step : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8077.0003 -8077.0003 -8159.4044 -8159.4044 318.91215 318.91215 23381.531 23381.531 -296.30825 -296.30825 428000 -8079.3715 -8079.3715 -8159.4906 -8159.4906 310.06909 310.06909 23417.474 23417.474 -2913.5869 -2913.5869 Loop time of 17.486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.188 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 | 17.283 | 17.283 | 17.283 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040544 | 0.040544 | 0.040544 | 0.0 | 0.23 Output | 5.7218e-05 | 5.7218e-05 | 5.7218e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02083 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817.0 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.408500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924427736968, Press = -0.10189043443335 Setting up Verlet run ... Unit style : metal Current step : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8079.3715 -8079.3715 -8159.4906 -8159.4906 310.06909 310.06909 23417.474 23417.474 -2913.5869 -2913.5869 429000 -8076.749 -8076.749 -8158.8045 -8158.8045 317.56334 317.56334 23337.024 23337.024 2802.1761 2802.1761 Loop time of 17.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.211 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 | 17.276 | 17.276 | 17.276 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.23 Output | 5.901e-05 | 5.901e-05 | 5.901e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138592.0 ave 138592 max 138592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138592 Ave neighs/atom = 69.296000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932663870407, Press = 0.00104938398948605 Setting up Verlet run ... Unit style : metal Current step : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8076.749 -8076.749 -8158.8045 -8158.8045 317.56334 317.56334 23337.024 23337.024 2802.1761 2802.1761 430000 -8080.5111 -8080.5111 -8161.8643 -8161.8643 314.84514 314.84514 23372.638 23372.638 10.587491 10.587491 Loop time of 17.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.051 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 | 17.325 | 17.325 | 17.325 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04072 | 0.04072 | 0.04072 | 0.0 | 0.23 Output | 7.7457e-05 | 7.7457e-05 | 7.7457e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.81 Other | | 0.02087 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138978.0 ave 138978 max 138978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138978 Ave neighs/atom = 69.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93181740502, Press = -0.329755767236153 Setting up Verlet run ... Unit style : metal Current step : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8080.5111 -8080.5111 -8161.8643 -8161.8643 314.84514 314.84514 23372.638 23372.638 10.587491 10.587491 431000 -8077.1438 -8077.1438 -8157.9949 -8157.9949 312.90209 312.90209 23398.102 23398.102 -1133.0828 -1133.0828 Loop time of 17.4849 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.192 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 | 17.282 | 17.282 | 17.282 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040775 | 0.040775 | 0.040775 | 0.0 | 0.23 Output | 5.9178e-05 | 5.9178e-05 | 5.9178e-05 | 0.0 | 0.00 Modify | 0.14163 | 0.14163 | 0.14163 | 0.0 | 0.81 Other | | 0.0209 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138742.0 ave 138742 max 138742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138742 Ave neighs/atom = 69.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932408202694, Press = -0.211699500520545 Setting up Verlet run ... Unit style : metal Current step : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8077.1438 -8077.1438 -8157.9949 -8157.9949 312.90209 312.90209 23398.102 23398.102 -1133.0828 -1133.0828 432000 -8074.8305 -8074.8305 -8154.7163 -8154.7163 309.16649 309.16649 23378.397 23378.397 385.65249 385.65249 Loop time of 17.4909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.173 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 | 17.288 | 17.288 | 17.288 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.23 Output | 5.9445e-05 | 5.9445e-05 | 5.9445e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.81 Other | | 0.02092 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138664.0 ave 138664 max 138664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138664 Ave neighs/atom = 69.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935269682911, Press = -0.128468776216223 Setting up Verlet run ... Unit style : metal Current step : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8074.8305 -8074.8305 -8154.7163 -8154.7163 309.16649 309.16649 23378.397 23378.397 385.65249 385.65249 433000 -8079.3242 -8079.3242 -8159.9556 -8159.9556 312.05158 312.05158 23366.337 23366.337 264.526 264.526 Loop time of 17.5099 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.111 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.23 Output | 5.7477e-05 | 5.7477e-05 | 5.7477e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.81 Other | | 0.0208 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138954.0 ave 138954 max 138954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138954 Ave neighs/atom = 69.477000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942216507793, Press = -0.279671698959023 Setting up Verlet run ... Unit style : metal Current step : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8079.3242 -8079.3242 -8159.9556 -8159.9556 312.05158 312.05158 23366.337 23366.337 264.526 264.526 434000 -8074.1558 -8074.1558 -8155.9694 -8155.9694 316.62702 316.62702 23445.276 23445.276 -4057.9556 -4057.9556 Loop time of 17.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.864 hours/ns, 57.114 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 0.23 Output | 5.7642e-05 | 5.7642e-05 | 5.7642e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.81 Other | | 0.02085 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138894.0 ave 138894 max 138894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138894 Ave neighs/atom = 69.447000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947890546551, Press = -0.191245999356004 Setting up Verlet run ... Unit style : metal Current step : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8074.1558 -8074.1558 -8155.9694 -8155.9694 316.62702 316.62702 23445.276 23445.276 -4057.9556 -4057.9556 435000 -8078.693 -8078.693 -8157.8644 -8157.8644 306.40162 306.40162 23351.638 23351.638 1833.5578 1833.5578 Loop time of 17.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.186 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 | 17.283 | 17.283 | 17.283 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0407 | 0.0407 | 0.0407 | 0.0 | 0.23 Output | 6.2199e-05 | 6.2199e-05 | 6.2199e-05 | 0.0 | 0.00 Modify | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.81 Other | | 0.02084 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138577.0 ave 138577 max 138577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138577 Ave neighs/atom = 69.288500 Neighbor list builds = 0 Dangerous builds = 0 23376.3608494935 LAMMPS calculation completed