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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 = 0.002 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_699257350704_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 37.117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.669 | 36.669 | 36.669 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088729 | 0.088729 | 0.088729 | 0.0 | 0.24 Output | 0.00023543 | 0.00023543 | 0.00023543 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 0.83 Other | | 0.05019 | | | 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 37.0605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.983 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.625 | 36.625 | 36.625 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088188 | 0.088188 | 0.088188 | 0.0 | 0.24 Output | 0.00020322 | 0.00020322 | 0.00020322 | 0.0 | 0.00 Modify | 0.30073 | 0.30073 | 0.30073 | 0.0 | 0.81 Other | | 0.04649 | | | 0.13 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 37.4895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 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 | 37.039 | 37.039 | 37.039 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.24 Output | 0.0002012 | 0.0002012 | 0.0002012 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 0.83 Other | | 0.0498 | | | 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: 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 38.034 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 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 | 37.59 | 37.59 | 37.59 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088612 | 0.088612 | 0.088612 | 0.0 | 0.23 Output | 0.00020142 | 0.00020142 | 0.00020142 | 0.0 | 0.00 Modify | 0.30579 | 0.30579 | 0.30579 | 0.0 | 0.80 Other | | 0.04908 | | | 0.13 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: 139105.0 ave 139105 max 139105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139105 Ave neighs/atom = 69.552500 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 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76008 338.76008 23352.221 23352.221 2803.7999 2803.7999 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95221 337.95221 23435.806 23435.806 -3212.1278 -3212.1278 Loop time of 34.4196 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.009 | 34.009 | 34.009 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08153 | 0.08153 | 0.08153 | 0.0 | 0.24 Output | 0.00033515 | 0.00033515 | 0.00033515 | 0.0 | 0.00 Modify | 0.28376 | 0.28376 | 0.28376 | 0.0 | 0.82 Other | | 0.04529 | | | 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: 139195.0 ave 139195 max 139195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139195 Ave neighs/atom = 69.597500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563105474095, Press = -122.520449306584 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 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95221 337.95221 23435.806 23435.806 -3212.1278 -3212.1278 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29154 334.29154 23333.27 23333.27 3412.3259 3412.3259 Loop time of 37.4713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.306 ns/day, 10.409 hours/ns, 26.687 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.024 | 37.024 | 37.024 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087309 | 0.087309 | 0.087309 | 0.0 | 0.23 Output | 0.00015012 | 0.00015012 | 0.00015012 | 0.0 | 0.00 Modify | 0.31193 | 0.31193 | 0.31193 | 0.0 | 0.83 Other | | 0.04756 | | | 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: 138531.0 ave 138531 max 138531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138531 Ave neighs/atom = 69.265500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.358237221402, Press = -16.4352106179189 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 -8065.912 -8065.912 -8152.29 -8152.29 334.29154 334.29154 23333.27 23333.27 3412.3259 3412.3259 7000 -8064.0748 -8064.0748 -8147.9905 -8147.9905 324.76232 324.76232 23412.475 23412.475 -1422.0036 -1422.0036 Loop time of 38.7118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.233 | 38.233 | 38.233 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092993 | 0.092993 | 0.092993 | 0.0 | 0.24 Output | 0.00016092 | 0.00016092 | 0.00016092 | 0.0 | 0.00 Modify | 0.33421 | 0.33421 | 0.33421 | 0.0 | 0.86 Other | | 0.05154 | | | 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: 139574.0 ave 139574 max 139574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139574 Ave neighs/atom = 69.787000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.398775351605, Press = 6.34790886461396 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 -8064.0748 -8064.0748 -8147.9905 -8147.9905 324.76232 324.76232 23412.475 23412.475 -1422.0036 -1422.0036 8000 -8068.6488 -8068.6488 -8152.0471 -8152.0471 322.76014 322.76014 23382.025 23382.025 171.45795 171.45795 Loop time of 38.1578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.684 | 37.684 | 37.684 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091699 | 0.091699 | 0.091699 | 0.0 | 0.24 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.33086 | 0.33086 | 0.33086 | 0.0 | 0.87 Other | | 0.05103 | | | 0.13 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: 138965.0 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 69.482500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381521776722, Press = 2.91167689472935 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 -8068.6488 -8068.6488 -8152.0471 -8152.0471 322.76014 322.76014 23382.025 23382.025 171.45795 171.45795 9000 -8061.83 -8061.83 -8149.3236 -8149.3236 338.60952 338.60952 23409.79 23409.79 -945.06681 -945.06681 Loop time of 33.1163 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.199 hours/ns, 30.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.697 | 32.697 | 32.697 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080906 | 0.080906 | 0.080906 | 0.0 | 0.24 Output | 0.00030114 | 0.00030114 | 0.00030114 | 0.0 | 0.00 Modify | 0.29249 | 0.29249 | 0.29249 | 0.0 | 0.88 Other | | 0.04556 | | | 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: 139199.0 ave 139199 max 139199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139199 Ave neighs/atom = 69.599500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.840031093122, Press = 0.0980913706386611 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 -8061.83 -8061.83 -8149.3236 -8149.3236 338.60952 338.60952 23409.79 23409.79 -945.06681 -945.06681 10000 -8069.0501 -8069.0501 -8153.808 -8153.808 328.02189 328.02189 23370.899 23370.899 831.95666 831.95666 Loop time of 37.0759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 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 | 36.625 | 36.625 | 36.625 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089012 | 0.089012 | 0.089012 | 0.0 | 0.24 Output | 0.00015935 | 0.00015935 | 0.00015935 | 0.0 | 0.00 Modify | 0.31388 | 0.31388 | 0.31388 | 0.0 | 0.85 Other | | 0.04785 | | | 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: 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 = 334.021970178729, Press = -0.926810846613746 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 -8069.0501 -8069.0501 -8153.808 -8153.808 328.02189 328.02189 23370.899 23370.899 831.95666 831.95666 11000 -8067.478 -8067.478 -8150.9579 -8150.9579 323.07607 323.07607 23432.402 23432.402 -2775.7513 -2775.7513 Loop time of 38.1983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.734 | 37.734 | 37.734 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090578 | 0.090578 | 0.090578 | 0.0 | 0.24 Output | 0.00015003 | 0.00015003 | 0.00015003 | 0.0 | 0.00 Modify | 0.32407 | 0.32407 | 0.32407 | 0.0 | 0.85 Other | | 0.0499 | | | 0.13 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: 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 = 333.814702870665, Press = 3.92485131737616 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 -8067.478 -8067.478 -8150.9579 -8150.9579 323.07607 323.07607 23432.402 23432.402 -2775.7513 -2775.7513 12000 -8069.5084 -8069.5084 -8156.7861 -8156.7861 337.77392 337.77392 23354.399 23354.399 1920.7803 1920.7803 Loop time of 32.2126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.044 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 | 31.823 | 31.823 | 31.823 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075858 | 0.075858 | 0.075858 | 0.0 | 0.24 Output | 0.00029642 | 0.00029642 | 0.00029642 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.84 Other | | 0.04267 | | | 0.13 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: 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 = 333.254187908973, Press = 0.55542190071055 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 -8069.5084 -8069.5084 -8156.7861 -8156.7861 337.77392 337.77392 23354.399 23354.399 1920.7803 1920.7803 13000 -8067.1502 -8067.1502 -8153.3817 -8153.3817 333.72475 333.72475 23421.565 23421.565 -2184.3175 -2184.3175 Loop time of 31.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.984 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 | 30.874 | 30.874 | 30.874 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075207 | 0.075207 | 0.075207 | 0.0 | 0.24 Output | 0.00016757 | 0.00016757 | 0.00016757 | 0.0 | 0.00 Modify | 0.2727 | 0.2727 | 0.2727 | 0.0 | 0.87 Other | | 0.04331 | | | 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: 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 = 333.196086687251, Press = 2.76666551443071 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 -8067.1502 -8067.1502 -8153.3817 -8153.3817 333.72475 333.72475 23421.565 23421.565 -2184.3175 -2184.3175 14000 -8064.5301 -8064.5301 -8152.7001 -8152.7001 341.22731 341.22731 23344.333 23344.333 2870.6924 2870.6924 Loop time of 36.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.346 ns/day, 10.228 hours/ns, 27.158 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 33.19 | 33.19 | 33.19 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077141 | 0.077141 | 0.077141 | 0.0 | 0.23 Output | 0.00018828 | 0.00018828 | 0.00018828 | 0.0 | 0.00 Modify | 0.2778 | 0.2778 | 0.2778 | 0.0 | 0.83 Other | | 0.04256 | | | 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: 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 33.7854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.385 hours/ns, 29.599 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 | 33.363 | 33.363 | 33.363 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082456 | 0.082456 | 0.082456 | 0.0 | 0.24 Output | 0.00017389 | 0.00017389 | 0.00017389 | 0.0 | 0.00 Modify | 0.29415 | 0.29415 | 0.29415 | 0.0 | 0.87 Other | | 0.04591 | | | 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 36.8992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.452 | 36.452 | 36.452 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086893 | 0.086893 | 0.086893 | 0.0 | 0.24 Output | 0.00015202 | 0.00015202 | 0.00015202 | 0.0 | 0.00 Modify | 0.31251 | 0.31251 | 0.31251 | 0.0 | 0.85 Other | | 0.04741 | | | 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: 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 39.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.850 hours/ns, 25.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.577 | 38.577 | 38.577 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094399 | 0.094399 | 0.094399 | 0.0 | 0.24 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.33726 | 0.33726 | 0.33726 | 0.0 | 0.86 Other | | 0.05259 | | | 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 37.619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.582 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 | 37.154 | 37.154 | 37.154 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.27 Output | 0.0001516 | 0.0001516 | 0.0001516 | 0.0 | 0.00 Modify | 0.31863 | 0.31863 | 0.31863 | 0.0 | 0.85 Other | | 0.04636 | | | 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: 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 37.1922 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.887 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 | 36.764 | 36.764 | 36.764 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084384 | 0.084384 | 0.084384 | 0.0 | 0.23 Output | 0.00015819 | 0.00015819 | 0.00015819 | 0.0 | 0.00 Modify | 0.29953 | 0.29953 | 0.29953 | 0.0 | 0.81 Other | | 0.04438 | | | 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 38.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.640 hours/ns, 26.108 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 | 37.836 | 37.836 | 37.836 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090832 | 0.090832 | 0.090832 | 0.0 | 0.24 Output | 0.00016529 | 0.00016529 | 0.00016529 | 0.0 | 0.00 Modify | 0.3265 | 0.3265 | 0.3265 | 0.0 | 0.85 Other | | 0.04967 | | | 0.13 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 37.298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 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 | 36.864 | 36.864 | 36.864 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085374 | 0.085374 | 0.085374 | 0.0 | 0.23 Output | 0.00015667 | 0.00015667 | 0.00015667 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 0.81 Other | | 0.04517 | | | 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: 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 34.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.632 hours/ns, 28.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.272 | 34.272 | 34.272 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079192 | 0.079192 | 0.079192 | 0.0 | 0.23 Output | 0.00010485 | 0.00010485 | 0.00010485 | 0.0 | 0.00 Modify | 0.28292 | 0.28292 | 0.28292 | 0.0 | 0.82 Other | | 0.04276 | | | 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: 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 32.0647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.907 hours/ns, 31.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.68 | 31.68 | 31.68 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074596 | 0.074596 | 0.074596 | 0.0 | 0.23 Output | 0.00015546 | 0.00015546 | 0.00015546 | 0.0 | 0.00 Modify | 0.26852 | 0.26852 | 0.26852 | 0.0 | 0.84 Other | | 0.04135 | | | 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: 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 35.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.525 | 35.525 | 35.525 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083862 | 0.083862 | 0.083862 | 0.0 | 0.23 Output | 0.00017028 | 0.00017028 | 0.00017028 | 0.0 | 0.00 Modify | 0.30129 | 0.30129 | 0.30129 | 0.0 | 0.84 Other | | 0.04644 | | | 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: 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 37.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.456 hours/ns, 26.565 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.197 | 37.197 | 37.197 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087531 | 0.087531 | 0.087531 | 0.0 | 0.23 Output | 0.00015752 | 0.00015752 | 0.00015752 | 0.0 | 0.00 Modify | 0.31175 | 0.31175 | 0.31175 | 0.0 | 0.83 Other | | 0.04707 | | | 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: 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 37.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.314 ns/day, 10.371 hours/ns, 26.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.895 | 36.895 | 36.895 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 0.23 Output | 0.00016385 | 0.00016385 | 0.00016385 | 0.0 | 0.00 Modify | 0.30784 | 0.30784 | 0.30784 | 0.0 | 0.82 Other | | 0.04637 | | | 0.12 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 37.1372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.327 ns/day, 10.316 hours/ns, 26.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.706 | 36.706 | 36.706 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08468 | 0.08468 | 0.08468 | 0.0 | 0.23 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.301 | 0.301 | 0.301 | 0.0 | 0.81 Other | | 0.04494 | | | 0.12 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 36.0051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.400 ns/day, 10.001 hours/ns, 27.774 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.584 | 35.584 | 35.584 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08294 | 0.08294 | 0.08294 | 0.0 | 0.23 Output | 0.00014272 | 0.00014272 | 0.00014272 | 0.0 | 0.00 Modify | 0.29448 | 0.29448 | 0.29448 | 0.0 | 0.82 Other | | 0.04396 | | | 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: 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 36.5197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.093 | 36.093 | 36.093 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083353 | 0.083353 | 0.083353 | 0.0 | 0.23 Output | 0.00014237 | 0.00014237 | 0.00014237 | 0.0 | 0.00 Modify | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.82 Other | | 0.04479 | | | 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: 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 23.291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.470 hours/ns, 42.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.007 | 23.007 | 23.007 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054443 | 0.054443 | 0.054443 | 0.0 | 0.23 Output | 0.00030057 | 0.00030057 | 0.00030057 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.85 Other | | 0.0311 | | | 0.13 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 30.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.106 | 30.106 | 30.106 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070072 | 0.070072 | 0.070072 | 0.0 | 0.23 Output | 0.00011569 | 0.00011569 | 0.00011569 | 0.0 | 0.00 Modify | 0.2558 | 0.2558 | 0.2558 | 0.0 | 0.84 Other | | 0.04005 | | | 0.13 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 29.8475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.291 hours/ns, 33.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06912 | 0.06912 | 0.06912 | 0.0 | 0.23 Output | 0.00014277 | 0.00014277 | 0.00014277 | 0.0 | 0.00 Modify | 0.24958 | 0.24958 | 0.24958 | 0.0 | 0.84 Other | | 0.03897 | | | 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: 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 24.9938 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.010 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 | 24.696 | 24.696 | 24.696 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05779 | 0.05779 | 0.05779 | 0.0 | 0.23 Output | 0.00032298 | 0.00032298 | 0.00032298 | 0.0 | 0.00 Modify | 0.20848 | 0.20848 | 0.20848 | 0.0 | 0.83 Other | | 0.03168 | | | 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: 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 35.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.457 ns/day, 9.767 hours/ns, 28.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.751 | 34.751 | 34.751 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07958 | 0.07958 | 0.07958 | 0.0 | 0.23 Output | 0.00017956 | 0.00017956 | 0.00017956 | 0.0 | 0.00 Modify | 0.28646 | 0.28646 | 0.28646 | 0.0 | 0.81 Other | | 0.04284 | | | 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: 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 36.549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.126 | 36.126 | 36.126 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082769 | 0.082769 | 0.082769 | 0.0 | 0.23 Output | 0.00014418 | 0.00014418 | 0.00014418 | 0.0 | 0.00 Modify | 0.29617 | 0.29617 | 0.29617 | 0.0 | 0.81 Other | | 0.04366 | | | 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: 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 36.4482 on 1 procs for 1000 steps with 2000 atoms Performance: 2.370 ns/day, 10.125 hours/ns, 27.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.025 | 36.025 | 36.025 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082737 | 0.082737 | 0.082737 | 0.0 | 0.23 Output | 0.00014218 | 0.00014218 | 0.00014218 | 0.0 | 0.00 Modify | 0.29697 | 0.29697 | 0.29697 | 0.0 | 0.81 Other | | 0.0438 | | | 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: 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 34.6665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.263 | 34.263 | 34.263 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079058 | 0.079058 | 0.079058 | 0.0 | 0.23 Output | 6.5613e-05 | 6.5613e-05 | 6.5613e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.81 Other | | 0.04207 | | | 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: 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 36.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.135 hours/ns, 27.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.059 | 36.059 | 36.059 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08312 | 0.08312 | 0.08312 | 0.0 | 0.23 Output | 0.00014788 | 0.00014788 | 0.00014788 | 0.0 | 0.00 Modify | 0.29823 | 0.29823 | 0.29823 | 0.0 | 0.82 Other | | 0.04451 | | | 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: 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 31.516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.754 hours/ns, 31.730 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.143 | 31.143 | 31.143 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072308 | 0.072308 | 0.072308 | 0.0 | 0.23 Output | 0.00031311 | 0.00031311 | 0.00031311 | 0.0 | 0.00 Modify | 0.26025 | 0.26025 | 0.26025 | 0.0 | 0.83 Other | | 0.03994 | | | 0.13 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 36.5328 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.107 | 36.107 | 36.107 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083367 | 0.083367 | 0.083367 | 0.0 | 0.23 Output | 0.00014827 | 0.00014827 | 0.00014827 | 0.0 | 0.00 Modify | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.82 Other | | 0.04448 | | | 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: 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 34.4736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.576 hours/ns, 29.008 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 | 34.07 | 34.07 | 34.07 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078768 | 0.078768 | 0.078768 | 0.0 | 0.23 Output | 0.00021348 | 0.00021348 | 0.00021348 | 0.0 | 0.00 Modify | 0.28195 | 0.28195 | 0.28195 | 0.0 | 0.82 Other | | 0.04221 | | | 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: 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 34.2442 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.846 | 33.846 | 33.846 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 0.23 Output | 0.00013175 | 0.00013175 | 0.00013175 | 0.0 | 0.00 Modify | 0.27879 | 0.27879 | 0.27879 | 0.0 | 0.81 Other | | 0.04148 | | | 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: 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 36.4423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.02 | 36.02 | 36.02 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082868 | 0.082868 | 0.082868 | 0.0 | 0.23 Output | 0.00014308 | 0.00014308 | 0.00014308 | 0.0 | 0.00 Modify | 0.29578 | 0.29578 | 0.29578 | 0.0 | 0.81 Other | | 0.04366 | | | 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: 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 32.4969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.027 hours/ns, 30.772 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.114 | 32.114 | 32.114 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073942 | 0.073942 | 0.073942 | 0.0 | 0.23 Output | 0.0008665 | 0.0008665 | 0.0008665 | 0.0 | 0.00 Modify | 0.26728 | 0.26728 | 0.26728 | 0.0 | 0.82 Other | | 0.04057 | | | 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: 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 34.3519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.542 hours/ns, 29.110 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 | 33.948 | 33.948 | 33.948 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078643 | 0.078643 | 0.078643 | 0.0 | 0.23 Output | 0.00014541 | 0.00014541 | 0.00014541 | 0.0 | 0.00 Modify | 0.28287 | 0.28287 | 0.28287 | 0.0 | 0.82 Other | | 0.04241 | | | 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: 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 27.4719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.145 ns/day, 7.631 hours/ns, 36.401 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 | 27.141 | 27.141 | 27.141 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063472 | 0.063472 | 0.063472 | 0.0 | 0.23 Output | 0.0001513 | 0.0001513 | 0.0001513 | 0.0 | 0.00 Modify | 0.23164 | 0.23164 | 0.23164 | 0.0 | 0.84 Other | | 0.03563 | | | 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 36.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.146 hours/ns, 27.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.099 | 36.099 | 36.099 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083373 | 0.083373 | 0.083373 | 0.0 | 0.23 Output | 0.00017671 | 0.00017671 | 0.00017671 | 0.0 | 0.00 Modify | 0.29826 | 0.29826 | 0.29826 | 0.0 | 0.82 Other | | 0.04435 | | | 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: 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 36.4882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.064 | 36.064 | 36.064 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082924 | 0.082924 | 0.082924 | 0.0 | 0.23 Output | 0.00031225 | 0.00031225 | 0.00031225 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.81 Other | | 0.04392 | | | 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: 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 35.3941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.979 | 34.979 | 34.979 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 0.23 Output | 0.0001407 | 0.0001407 | 0.0001407 | 0.0 | 0.00 Modify | 0.29092 | 0.29092 | 0.29092 | 0.0 | 0.82 Other | | 0.04323 | | | 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: 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 36.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083398 | 0.083398 | 0.083398 | 0.0 | 0.23 Output | 0.00014468 | 0.00014468 | 0.00014468 | 0.0 | 0.00 Modify | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.82 Other | | 0.04497 | | | 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: 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 36.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.202 hours/ns, 27.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.295 | 36.295 | 36.295 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084811 | 0.084811 | 0.084811 | 0.0 | 0.23 Output | 0.00010475 | 0.00010475 | 0.00010475 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 0.82 Other | | 0.04571 | | | 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: 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 36.6063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.177 | 36.177 | 36.177 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083817 | 0.083817 | 0.083817 | 0.0 | 0.23 Output | 0.00015088 | 0.00015088 | 0.00015088 | 0.0 | 0.00 Modify | 0.30044 | 0.30044 | 0.30044 | 0.0 | 0.82 Other | | 0.04527 | | | 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: 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 36.4556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.370 ns/day, 10.127 hours/ns, 27.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.031 | 36.031 | 36.031 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083263 | 0.083263 | 0.083263 | 0.0 | 0.23 Output | 0.00014474 | 0.00014474 | 0.00014474 | 0.0 | 0.00 Modify | 0.29721 | 0.29721 | 0.29721 | 0.0 | 0.82 Other | | 0.0443 | | | 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: 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 36.6294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.203 | 36.203 | 36.203 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083916 | 0.083916 | 0.083916 | 0.0 | 0.23 Output | 0.00010135 | 0.00010135 | 0.00010135 | 0.0 | 0.00 Modify | 0.29846 | 0.29846 | 0.29846 | 0.0 | 0.81 Other | | 0.0442 | | | 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 36.5544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.131 | 36.131 | 36.131 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083279 | 0.083279 | 0.083279 | 0.0 | 0.23 Output | 0.00014588 | 0.00014588 | 0.00014588 | 0.0 | 0.00 Modify | 0.29629 | 0.29629 | 0.29629 | 0.0 | 0.81 Other | | 0.04387 | | | 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: 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 31.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.629 hours/ns, 32.192 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 | 30.692 | 30.692 | 30.692 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07204 | 0.07204 | 0.07204 | 0.0 | 0.23 Output | 0.00011739 | 0.00011739 | 0.00011739 | 0.0 | 0.00 Modify | 0.25953 | 0.25953 | 0.25953 | 0.0 | 0.84 Other | | 0.03981 | | | 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 34.3941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.512 ns/day, 9.554 hours/ns, 29.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.992 | 33.992 | 33.992 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078172 | 0.078172 | 0.078172 | 0.0 | 0.23 Output | 0.00014361 | 0.00014361 | 0.00014361 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 0.82 Other | | 0.04238 | | | 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 rank memory allocation (min/avg/max) = 4.952 | 4.952 | 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 -8087.4848 -8087.4848 -8164.0088 -8164.0088 296.15572 296.15572 23382.461 23382.461 -1006.9121 -1006.9121 58000 -8087.4671 -8087.4671 -8162.4436 -8162.4436 290.16689 290.16689 23378.977 23378.977 -1058.7613 -1058.7613 Loop time of 32.1636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 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 | 31.784 | 31.784 | 31.784 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07376 | 0.07376 | 0.07376 | 0.0 | 0.23 Output | 0.00030316 | 0.00030316 | 0.00030316 | 0.0 | 0.00 Modify | 0.26477 | 0.26477 | 0.26477 | 0.0 | 0.82 Other | | 0.04105 | | | 0.13 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: 138496.0 ave 138496 max 138496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138496 Ave neighs/atom = 69.248000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845637701058, Press = -1.34657664548475 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 -8087.4671 -8087.4671 -8162.4436 -8162.4436 290.16689 290.16689 23378.977 23378.977 -1058.7613 -1058.7613 59000 -8091.3067 -8091.3067 -8166.3117 -8166.3117 290.27725 290.27725 23384.977 23384.977 -1338.6334 -1338.6334 Loop time of 36.5368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.11 | 36.11 | 36.11 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083303 | 0.083303 | 0.083303 | 0.0 | 0.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.29858 | 0.29858 | 0.29858 | 0.0 | 0.82 Other | | 0.04431 | | | 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: 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 = 292.875492434547, Press = -0.660791589218934 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 -8091.3067 -8091.3067 -8166.3117 -8166.3117 290.27725 290.27725 23384.977 23384.977 -1338.6334 -1338.6334 60000 -8090.5103 -8090.5103 -8164.3581 -8164.3581 285.79851 285.79851 23378.684 23378.684 -817.95152 -817.95152 Loop time of 29.1269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.774 | 28.774 | 28.774 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067639 | 0.067639 | 0.067639 | 0.0 | 0.23 Output | 0.00014392 | 0.00014392 | 0.00014392 | 0.0 | 0.00 Modify | 0.24613 | 0.24613 | 0.24613 | 0.0 | 0.85 Other | | 0.03855 | | | 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: 138410.0 ave 138410 max 138410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138410 Ave neighs/atom = 69.205000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86828590582, Press = 0.518222403335879 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 -8090.5103 -8090.5103 -8164.3581 -8164.3581 285.79851 285.79851 23378.684 23378.684 -817.95152 -817.95152 61000 -8090.6688 -8090.6688 -8165.1207 -8165.1207 288.1365 288.1365 23356.767 23356.767 288.53584 288.53584 Loop time of 36.0474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.397 ns/day, 10.013 hours/ns, 27.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.627 | 35.627 | 35.627 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081873 | 0.081873 | 0.081873 | 0.0 | 0.23 Output | 0.00014646 | 0.00014646 | 0.00014646 | 0.0 | 0.00 Modify | 0.29502 | 0.29502 | 0.29502 | 0.0 | 0.82 Other | | 0.04372 | | | 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: 138588.0 ave 138588 max 138588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138588 Ave neighs/atom = 69.294000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865996779329, Press = 0.866443065496449 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 -8090.6688 -8090.6688 -8165.1207 -8165.1207 288.1365 288.1365 23356.767 23356.767 288.53584 288.53584 62000 -8086.1607 -8086.1607 -8162.8761 -8162.8761 296.89687 296.89687 23343.046 23343.046 1792.3346 1792.3346 Loop time of 29.7866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.43 | 29.43 | 29.43 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069145 | 0.069145 | 0.069145 | 0.0 | 0.23 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.25033 | 0.25033 | 0.25033 | 0.0 | 0.84 Other | | 0.03725 | | | 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: 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 = 292.886854043416, Press = -0.031913127281009 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 -8086.1607 -8086.1607 -8162.8761 -8162.8761 296.89687 296.89687 23343.046 23343.046 1792.3346 1792.3346 63000 -8090.1848 -8090.1848 -8164.9406 -8164.9406 289.31264 289.31264 23347.423 23347.423 1289.1325 1289.1325 Loop time of 36.5932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.168 | 36.168 | 36.168 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083052 | 0.083052 | 0.083052 | 0.0 | 0.23 Output | 0.00014319 | 0.00014319 | 0.00014319 | 0.0 | 0.00 Modify | 0.29797 | 0.29797 | 0.29797 | 0.0 | 0.81 Other | | 0.04418 | | | 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: 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 = 292.926833127317, Press = -0.567849717638025 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 -8090.1848 -8090.1848 -8164.9406 -8164.9406 289.31264 289.31264 23347.423 23347.423 1289.1325 1289.1325 64000 -8088.149 -8088.149 -8165.0797 -8165.0797 297.72992 297.72992 23363.498 23363.498 368.99747 368.99747 Loop time of 36.5161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.092 | 36.092 | 36.092 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082964 | 0.082964 | 0.082964 | 0.0 | 0.23 Output | 0.00014945 | 0.00014945 | 0.00014945 | 0.0 | 0.00 Modify | 0.29692 | 0.29692 | 0.29692 | 0.0 | 0.81 Other | | 0.04433 | | | 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: 138766.0 ave 138766 max 138766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138766 Ave neighs/atom = 69.383000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937031537479, Press = -0.110835796490433 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 -8088.149 -8088.149 -8165.0797 -8165.0797 297.72992 297.72992 23363.498 23363.498 368.99747 368.99747 65000 -8088.7691 -8088.7691 -8163.1205 -8163.1205 287.74754 287.74754 23326.935 23326.935 2650.3533 2650.3533 Loop time of 36.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.052 | 36.052 | 36.052 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082651 | 0.082651 | 0.082651 | 0.0 | 0.23 Output | 0.00014376 | 0.00014376 | 0.00014376 | 0.0 | 0.00 Modify | 0.29693 | 0.29693 | 0.29693 | 0.0 | 0.81 Other | | 0.04378 | | | 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: 138563.0 ave 138563 max 138563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138563 Ave neighs/atom = 69.281500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938643181207, Press = -0.191748208557876 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 -8088.7691 -8088.7691 -8163.1205 -8163.1205 287.74754 287.74754 23326.935 23326.935 2650.3533 2650.3533 66000 -8091.0123 -8091.0123 -8166.3737 -8166.3737 291.65654 291.65654 23297.674 23297.674 4594.1227 4594.1227 Loop time of 36.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.105 | 36.105 | 36.105 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083229 | 0.083229 | 0.083229 | 0.0 | 0.23 Output | 0.00010232 | 0.00010232 | 0.00010232 | 0.0 | 0.00 Modify | 0.2974 | 0.2974 | 0.2974 | 0.0 | 0.81 Other | | 0.04412 | | | 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: 138904.0 ave 138904 max 138904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138904 Ave neighs/atom = 69.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926791660247, Press = -0.623309661133991 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 -8091.0123 -8091.0123 -8166.3737 -8166.3737 291.65654 291.65654 23297.674 23297.674 4594.1227 4594.1227 67000 -8087.4066 -8087.4066 -8165.489 -8165.489 302.18686 302.18686 23335.047 23335.047 2001.0629 2001.0629 Loop time of 36.49 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.065 | 36.065 | 36.065 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08302 | 0.08302 | 0.08302 | 0.0 | 0.23 Output | 0.00024642 | 0.00024642 | 0.00024642 | 0.0 | 0.00 Modify | 0.29717 | 0.29717 | 0.29717 | 0.0 | 0.81 Other | | 0.04497 | | | 0.12 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: 138904.0 ave 138904 max 138904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138904 Ave neighs/atom = 69.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918360612945, Press = -1.18017518711797 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 -8087.4066 -8087.4066 -8165.489 -8165.489 302.18686 302.18686 23335.047 23335.047 2001.0629 2001.0629 68000 -8089.4965 -8089.4965 -8164.64 -8164.64 290.81333 290.81333 23344.632 23344.632 1232.5727 1232.5727 Loop time of 18.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.656 ns/day, 5.155 hours/ns, 53.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.324 | 18.324 | 18.324 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 0.24 Output | 6.7313e-05 | 6.7313e-05 | 6.7313e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.88 Other | | 0.02672 | | | 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: 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 = 292.917009706103, Press = -1.46790220766088 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 -8089.4965 -8089.4965 -8164.64 -8164.64 290.81333 290.81333 23344.632 23344.632 1232.5727 1232.5727 69000 -8087.0649 -8087.0649 -8165.066 -8165.066 301.87256 301.87256 23367.774 23367.774 140.06283 140.06283 Loop time of 33.4371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.288 hours/ns, 29.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.044 | 33.044 | 33.044 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076499 | 0.076499 | 0.076499 | 0.0 | 0.23 Output | 0.00014333 | 0.00014333 | 0.00014333 | 0.0 | 0.00 Modify | 0.2747 | 0.2747 | 0.2747 | 0.0 | 0.82 Other | | 0.04133 | | | 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: 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 = 292.91975645577, Press = -1.46167350165451 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 -8087.0649 -8087.0649 -8165.066 -8165.066 301.87256 301.87256 23367.774 23367.774 140.06283 140.06283 70000 -8091.6046 -8091.6046 -8166.6267 -8166.6267 290.34335 290.34335 23368.828 23368.828 -625.67862 -625.67862 Loop time of 35.4828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.856 hours/ns, 28.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.066 | 35.066 | 35.066 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081122 | 0.081122 | 0.081122 | 0.0 | 0.23 Output | 0.00014325 | 0.00014325 | 0.00014325 | 0.0 | 0.00 Modify | 0.29147 | 0.29147 | 0.29147 | 0.0 | 0.82 Other | | 0.04398 | | | 0.12 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: 138620.0 ave 138620 max 138620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138620 Ave neighs/atom = 69.310000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889137043164, Press = -0.824568728898441 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 -8091.6046 -8091.6046 -8166.6267 -8166.6267 290.34335 290.34335 23368.828 23368.828 -625.67862 -625.67862 71000 -8088.1301 -8088.1301 -8164.8344 -8164.8344 296.8536 296.8536 23379.969 23379.969 -930.27496 -930.27496 Loop time of 34.533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.128 | 34.128 | 34.128 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078962 | 0.078962 | 0.078962 | 0.0 | 0.23 Output | 0.00014793 | 0.00014793 | 0.00014793 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 0.82 Other | | 0.04234 | | | 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: 138523.0 ave 138523 max 138523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138523 Ave neighs/atom = 69.261500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883836279379, Press = -0.793305133931835 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 -8088.1301 -8088.1301 -8164.8344 -8164.8344 296.8536 296.8536 23379.969 23379.969 -930.27496 -930.27496 72000 -8092.2405 -8092.2405 -8167.5091 -8167.5091 291.29729 291.29729 23367.646 23367.646 -453.20981 -453.20981 Loop time of 36.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.135 hours/ns, 27.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.062 | 36.062 | 36.062 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082898 | 0.082898 | 0.082898 | 0.0 | 0.23 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.29738 | 0.29738 | 0.29738 | 0.0 | 0.82 Other | | 0.04429 | | | 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: 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 31.604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.229 | 31.229 | 31.229 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072672 | 0.072672 | 0.072672 | 0.0 | 0.23 Output | 0.00014551 | 0.00014551 | 0.00014551 | 0.0 | 0.00 Modify | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.83 Other | | 0.03933 | | | 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: 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 32.2518 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.959 hours/ns, 31.006 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 | 31.867 | 31.867 | 31.867 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074976 | 0.074976 | 0.074976 | 0.0 | 0.23 Output | 0.00013527 | 0.00013527 | 0.00013527 | 0.0 | 0.00 Modify | 0.26801 | 0.26801 | 0.26801 | 0.0 | 0.83 Other | | 0.04138 | | | 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 29.5857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.218 hours/ns, 33.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 0.23 Output | 0.00031831 | 0.00031831 | 0.00031831 | 0.0 | 0.00 Modify | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.83 Other | | 0.03768 | | | 0.13 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 36.5077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.141 hours/ns, 27.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.081 | 36.081 | 36.081 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083721 | 0.083721 | 0.083721 | 0.0 | 0.23 Output | 0.00014657 | 0.00014657 | 0.00014657 | 0.0 | 0.00 Modify | 0.29821 | 0.29821 | 0.29821 | 0.0 | 0.82 Other | | 0.04461 | | | 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 36.4851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.135 hours/ns, 27.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.061 | 36.061 | 36.061 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083024 | 0.083024 | 0.083024 | 0.0 | 0.23 Output | 0.00014821 | 0.00014821 | 0.00014821 | 0.0 | 0.00 Modify | 0.29695 | 0.29695 | 0.29695 | 0.0 | 0.81 Other | | 0.04408 | | | 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 36.49 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.066 | 36.066 | 36.066 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083096 | 0.083096 | 0.083096 | 0.0 | 0.23 Output | 0.00014276 | 0.00014276 | 0.00014276 | 0.0 | 0.00 Modify | 0.29694 | 0.29694 | 0.29694 | 0.0 | 0.81 Other | | 0.04405 | | | 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 29.2305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.211 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 | 28.881 | 28.881 | 28.881 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067885 | 0.067885 | 0.067885 | 0.0 | 0.23 Output | 0.00014839 | 0.00014839 | 0.00014839 | 0.0 | 0.00 Modify | 0.24477 | 0.24477 | 0.24477 | 0.0 | 0.84 Other | | 0.03695 | | | 0.13 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 24.6765 on 1 procs for 1000 steps with 2000 atoms Performance: 3.501 ns/day, 6.855 hours/ns, 40.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.373 | 24.373 | 24.373 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 0.23 Output | 7.5542e-05 | 7.5542e-05 | 7.5542e-05 | 0.0 | 0.00 Modify | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.86 Other | | 0.03445 | | | 0.14 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 25.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.376 ns/day, 7.109 hours/ns, 39.074 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 | 25.28 | 25.28 | 25.28 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059121 | 0.059121 | 0.059121 | 0.0 | 0.23 Output | 0.00031152 | 0.00031152 | 0.00031152 | 0.0 | 0.00 Modify | 0.21747 | 0.21747 | 0.21747 | 0.0 | 0.85 Other | | 0.03541 | | | 0.14 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 -8089.4856 -8163.1482 -8163.1482 285.08194 285.08194 23397.87 23397.87 -2180.8584 -2180.8584 Loop time of 30.0213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.878 ns/day, 8.339 hours/ns, 33.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.666 | 29.666 | 29.666 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068039 | 0.068039 | 0.068039 | 0.0 | 0.23 Output | 7.0231e-05 | 7.0231e-05 | 7.0231e-05 | 0.0 | 0.00 Modify | 0.24756 | 0.24756 | 0.24756 | 0.0 | 0.82 Other | | 0.03971 | | | 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: 138330.0 ave 138330 max 138330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138330 Ave neighs/atom = 69.165000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949313080687, Press = -0.138682287603518 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 -8089.4856 -8089.4856 -8163.1482 -8163.1482 285.08194 285.08194 23397.87 23397.87 -2180.8584 -2180.8584 83000 -8084.5576 -8084.5576 -8161.824 -8161.824 299.02866 299.02866 23374.529 23374.529 -292.06576 -292.06576 Loop time of 20.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049764 | 0.049764 | 0.049764 | 0.0 | 0.24 Output | 0.00014763 | 0.00014763 | 0.00014763 | 0.0 | 0.00 Modify | 0.18312 | 0.18312 | 0.18312 | 0.0 | 0.89 Other | | 0.02971 | | | 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: 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 = 292.969460454518, Press = 1.14921286660711 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 -8084.5576 -8084.5576 -8161.824 -8161.824 299.02866 299.02866 23374.529 23374.529 -292.06576 -292.06576 84000 -8091.0446 -8091.0446 -8166.2887 -8166.2887 291.20228 291.20228 23329.968 23329.968 2238.7624 2238.7624 Loop time of 36.5541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.127 | 36.127 | 36.127 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083254 | 0.083254 | 0.083254 | 0.0 | 0.23 Output | 0.00015059 | 0.00015059 | 0.00015059 | 0.0 | 0.00 Modify | 0.29949 | 0.29949 | 0.29949 | 0.0 | 0.82 Other | | 0.04447 | | | 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: 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 = 292.991291731065, Press = 0.243099456304909 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 -8091.0446 -8091.0446 -8166.2887 -8166.2887 291.20228 291.20228 23329.968 23329.968 2238.7624 2238.7624 85000 -8089.3957 -8089.3957 -8164.7776 -8164.7776 291.73575 291.73575 23343.383 23343.383 1253.7789 1253.7789 Loop time of 35.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.662 | 34.662 | 34.662 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07953 | 0.07953 | 0.07953 | 0.0 | 0.23 Output | 0.00014076 | 0.00014076 | 0.00014076 | 0.0 | 0.00 Modify | 0.28625 | 0.28625 | 0.28625 | 0.0 | 0.82 Other | | 0.0431 | | | 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: 138880.0 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 69.440000 Neighbor list builds = 0 Dangerous builds = 0 23365.629496949 LAMMPS calculation completed 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 18.1674 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.047 hours/ns, 55.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043811 | 0.043811 | 0.043811 | 0.0 | 0.24 Output | 8.6513e-05 | 8.6513e-05 | 8.6513e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.85 Other | | 0.02398 | | | 0.13 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 18.5099 on 1 procs for 1000 steps with 2000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.279 | 18.279 | 18.279 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.24 Output | 9.7213e-05 | 9.7213e-05 | 9.7213e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.86 Other | | 0.02534 | | | 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: 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 18.8201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.135 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 | 18.575 | 18.575 | 18.575 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047088 | 0.047088 | 0.047088 | 0.0 | 0.25 Output | 8.423e-05 | 8.423e-05 | 8.423e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.91 Other | | 0.02796 | | | 0.15 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 18.7231 on 1 procs for 1000 steps with 2000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 0.25 Output | 8.5541e-05 | 8.5541e-05 | 8.5541e-05 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.88 Other | | 0.02629 | | | 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: 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 18.716 on 1 procs for 1000 steps with 2000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04628 | 0.04628 | 0.04628 | 0.0 | 0.25 Output | 9.283e-05 | 9.283e-05 | 9.283e-05 | 0.0 | 0.00 Modify | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.88 Other | | 0.02659 | | | 0.14 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 18.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045706 | 0.045706 | 0.045706 | 0.0 | 0.25 Output | 8.3393e-05 | 8.3393e-05 | 8.3393e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.87 Other | | 0.02587 | | | 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: 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 21.4472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.028 ns/day, 5.958 hours/ns, 46.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.181 | 21.181 | 21.181 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 0.24 Output | 7.8968e-05 | 7.8968e-05 | 7.8968e-05 | 0.0 | 0.00 Modify | 0.18559 | 0.18559 | 0.18559 | 0.0 | 0.87 Other | | 0.02878 | | | 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 20.432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.229 ns/day, 5.676 hours/ns, 48.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.176 | 20.176 | 20.176 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049841 | 0.049841 | 0.049841 | 0.0 | 0.24 Output | 8.5612e-05 | 8.5612e-05 | 8.5612e-05 | 0.0 | 0.00 Modify | 0.17828 | 0.17828 | 0.17828 | 0.0 | 0.87 Other | | 0.02822 | | | 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: 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 18.4995 on 1 procs for 1000 steps with 2000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.056 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 | 18.267 | 18.267 | 18.267 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 0.24 Output | 6.1584e-05 | 6.1584e-05 | 6.1584e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.87 Other | | 0.02566 | | | 0.14 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 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 | 18.698 | 18.698 | 18.698 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047514 | 0.047514 | 0.047514 | 0.0 | 0.25 Output | 8.0718e-05 | 8.0718e-05 | 8.0718e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.90 Other | | 0.02779 | | | 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: 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 18.7542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.25 Output | 6.586e-05 | 6.586e-05 | 6.586e-05 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.89 Other | | 0.02632 | | | 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: 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 18.5384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.661 ns/day, 5.150 hours/ns, 53.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.24 Output | 6.257e-05 | 6.257e-05 | 6.257e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.87 Other | | 0.02547 | | | 0.14 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 18.8679 on 1 procs for 1000 steps with 2000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 53.000 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 | 18.624 | 18.624 | 18.624 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047609 | 0.047609 | 0.047609 | 0.0 | 0.25 Output | 8.2546e-05 | 8.2546e-05 | 8.2546e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.89 Other | | 0.02847 | | | 0.15 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 19.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046894 | 0.046894 | 0.046894 | 0.0 | 0.25 Output | 6.5549e-05 | 6.5549e-05 | 6.5549e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.89 Other | | 0.02657 | | | 0.14 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 27.2962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.582 hours/ns, 36.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.972 | 26.972 | 26.972 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063945 | 0.063945 | 0.063945 | 0.0 | 0.23 Output | 6.1314e-05 | 6.1314e-05 | 6.1314e-05 | 0.0 | 0.00 Modify | 0.2262 | 0.2262 | 0.2262 | 0.0 | 0.83 Other | | 0.0342 | | | 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: 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 18.9896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045388 | 0.045388 | 0.045388 | 0.0 | 0.24 Output | 8.3103e-05 | 8.3103e-05 | 8.3103e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.84 Other | | 0.02484 | | | 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: 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 19.2349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047166 | 0.047166 | 0.047166 | 0.0 | 0.25 Output | 6.5252e-05 | 6.5252e-05 | 6.5252e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.88 Other | | 0.02648 | | | 0.14 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 18.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 0.24 Output | 6.149e-05 | 6.149e-05 | 6.149e-05 | 0.0 | 0.00 Modify | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.86 Other | | 0.02518 | | | 0.14 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 18.5991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045712 | 0.045712 | 0.045712 | 0.0 | 0.25 Output | 8.2091e-05 | 8.2091e-05 | 8.2091e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.88 Other | | 0.0264 | | | 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: 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 18.7851 on 1 procs for 1000 steps with 2000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044626 | 0.044626 | 0.044626 | 0.0 | 0.24 Output | 8.8429e-05 | 8.8429e-05 | 8.8429e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.83 Other | | 0.02405 | | | 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: 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 18.8049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.595 ns/day, 5.224 hours/ns, 53.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.565 | 18.565 | 18.565 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046687 | 0.046687 | 0.046687 | 0.0 | 0.25 Output | 8.0288e-05 | 8.0288e-05 | 8.0288e-05 | 0.0 | 0.00 Modify | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.88 Other | | 0.02706 | | | 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: 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 18.8618 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047473 | 0.047473 | 0.047473 | 0.0 | 0.25 Output | 8.7398e-05 | 8.7398e-05 | 8.7398e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 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: 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 26.832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.220 ns/day, 7.453 hours/ns, 37.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.511 | 26.511 | 26.511 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063295 | 0.063295 | 0.063295 | 0.0 | 0.24 Output | 0.00010799 | 0.00010799 | 0.00010799 | 0.0 | 0.00 Modify | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.83 Other | | 0.03416 | | | 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: 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 21.3389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.08 | 21.08 | 21.08 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051038 | 0.051038 | 0.051038 | 0.0 | 0.24 Output | 8.2007e-05 | 8.2007e-05 | 8.2007e-05 | 0.0 | 0.00 Modify | 0.17944 | 0.17944 | 0.17944 | 0.0 | 0.84 Other | | 0.02786 | | | 0.13 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 18.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046082 | 0.046082 | 0.046082 | 0.0 | 0.25 Output | 7.5206e-05 | 7.5206e-05 | 7.5206e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.88 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: 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 35.178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.772 hours/ns, 28.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.763 | 34.763 | 34.763 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082363 | 0.082363 | 0.082363 | 0.0 | 0.23 Output | 0.00012843 | 0.00012843 | 0.00012843 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.82 Other | | 0.04365 | | | 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 18.6746 on 1 procs for 1000 steps with 2000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046268 | 0.046268 | 0.046268 | 0.0 | 0.25 Output | 8.4853e-05 | 8.4853e-05 | 8.4853e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.88 Other | | 0.02698 | | | 0.14 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 18.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046592 | 0.046592 | 0.046592 | 0.0 | 0.25 Output | 8.2374e-05 | 8.2374e-05 | 8.2374e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.88 Other | | 0.02663 | | | 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: 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 18.5341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.955 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 | 18.301 | 18.301 | 18.301 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045505 | 0.045505 | 0.045505 | 0.0 | 0.25 Output | 8.7874e-05 | 8.7874e-05 | 8.7874e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.87 Other | | 0.02557 | | | 0.14 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 19.0794 on 1 procs for 1000 steps with 2000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.24 Output | 0.00030246 | 0.00030246 | 0.00030246 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.87 Other | | 0.02696 | | | 0.14 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 21.5842 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.32 | 21.32 | 21.32 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05212 | 0.05212 | 0.05212 | 0.0 | 0.24 Output | 7.4981e-05 | 7.4981e-05 | 7.4981e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.85 Other | | 0.02812 | | | 0.13 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 18.5703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.337 | 18.337 | 18.337 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 0.24 Output | 7.9871e-05 | 7.9871e-05 | 7.9871e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.87 Other | | 0.026 | | | 0.14 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 18.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.299 | 18.299 | 18.299 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 0.25 Output | 9.5119e-05 | 9.5119e-05 | 9.5119e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 0.88 Other | | 0.02623 | | | 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: 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 22.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.373 hours/ns, 43.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.668 | 22.668 | 22.668 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054176 | 0.054176 | 0.054176 | 0.0 | 0.24 Output | 8.2223e-05 | 8.2223e-05 | 8.2223e-05 | 0.0 | 0.00 Modify | 0.19065 | 0.19065 | 0.19065 | 0.0 | 0.83 Other | | 0.02944 | | | 0.13 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 21.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052681 | 0.052681 | 0.052681 | 0.0 | 0.24 Output | 7.9328e-05 | 7.9328e-05 | 7.9328e-05 | 0.0 | 0.00 Modify | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.86 Other | | 0.02893 | | | 0.13 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 18.3348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.24 Output | 6.3423e-05 | 6.3423e-05 | 6.3423e-05 | 0.0 | 0.00 Modify | 0.15691 | 0.15691 | 0.15691 | 0.0 | 0.86 Other | | 0.02473 | | | 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: 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 21.4046 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.946 hours/ns, 46.719 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 | 21.14 | 21.14 | 21.14 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 0.24 Output | 8.3902e-05 | 8.3902e-05 | 8.3902e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.86 Other | | 0.02869 | | | 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: 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 20.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.036 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 | 20.555 | 20.555 | 20.555 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 0.25 Output | 0.00010675 | 0.00010675 | 0.00010675 | 0.0 | 0.00 Modify | 0.18164 | 0.18164 | 0.18164 | 0.0 | 0.87 Other | | 0.02913 | | | 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: 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 21.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.635 | 21.635 | 21.635 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053187 | 0.053187 | 0.053187 | 0.0 | 0.24 Output | 6.1634e-05 | 6.1634e-05 | 6.1634e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 0.86 Other | | 0.02905 | | | 0.13 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 25.4542 on 1 procs for 1000 steps with 2000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.148 | 25.148 | 25.148 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060167 | 0.060167 | 0.060167 | 0.0 | 0.24 Output | 0.00015179 | 0.00015179 | 0.00015179 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 0.84 Other | | 0.03282 | | | 0.13 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 25.4843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.390 ns/day, 7.079 hours/ns, 39.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.174 | 25.174 | 25.174 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 0.24 Output | 6.5923e-05 | 6.5923e-05 | 6.5923e-05 | 0.0 | 0.00 Modify | 0.21566 | 0.21566 | 0.21566 | 0.0 | 0.85 Other | | 0.03372 | | | 0.13 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 18.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.055 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 | 18.269 | 18.269 | 18.269 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.24 Output | 8.2843e-05 | 8.2843e-05 | 8.2843e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.87 Other | | 0.02538 | | | 0.14 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 20.3142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.071 | 20.071 | 20.071 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 0.24 Output | 0.0001084 | 0.0001084 | 0.0001084 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.83 Other | | 0.02618 | | | 0.13 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 22.9353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.66 | 22.66 | 22.66 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054073 | 0.054073 | 0.054073 | 0.0 | 0.24 Output | 6.2571e-05 | 6.2571e-05 | 6.2571e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 0.83 Other | | 0.02959 | | | 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: 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 18.7689 on 1 procs for 1000 steps with 2000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.532 | 18.532 | 18.532 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 0.25 Output | 8.1158e-05 | 8.1158e-05 | 8.1158e-05 | 0.0 | 0.00 Modify | 0.16446 | 0.16446 | 0.16446 | 0.0 | 0.88 Other | | 0.02644 | | | 0.14 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 18.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 0.24 Output | 0.00092907 | 0.00092907 | 0.00092907 | 0.0 | 0.01 Modify | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.86 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: 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 20.9481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.124 ns/day, 5.819 hours/ns, 47.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.693 | 20.693 | 20.693 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049898 | 0.049898 | 0.049898 | 0.0 | 0.24 Output | 8.3481e-05 | 8.3481e-05 | 8.3481e-05 | 0.0 | 0.00 Modify | 0.17752 | 0.17752 | 0.17752 | 0.0 | 0.85 Other | | 0.02783 | | | 0.13 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 23.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.82 | 22.82 | 22.82 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055464 | 0.055464 | 0.055464 | 0.0 | 0.24 Output | 8.1365e-05 | 8.1365e-05 | 8.1365e-05 | 0.0 | 0.00 Modify | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.85 Other | | 0.03044 | | | 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: 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 19.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 4.333 ns/day, 5.538 hours/ns, 50.155 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 | 19.69 | 19.69 | 19.69 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048188 | 0.048188 | 0.048188 | 0.0 | 0.24 Output | 0.00013642 | 0.00013642 | 0.00013642 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 0.86 Other | | 0.02759 | | | 0.14 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 26.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.370 hours/ns, 37.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.219 | 26.219 | 26.219 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062116 | 0.062116 | 0.062116 | 0.0 | 0.23 Output | 8.9904e-05 | 8.9904e-05 | 8.9904e-05 | 0.0 | 0.00 Modify | 0.21728 | 0.21728 | 0.21728 | 0.0 | 0.82 Other | | 0.03279 | | | 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 21.8122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.543 | 21.543 | 21.543 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052653 | 0.052653 | 0.052653 | 0.0 | 0.24 Output | 8.4161e-05 | 8.4161e-05 | 8.4161e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 0.86 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: 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 18.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.186 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 | 18.225 | 18.225 | 18.225 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044849 | 0.044849 | 0.044849 | 0.0 | 0.24 Output | 8.651e-05 | 8.651e-05 | 8.651e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.87 Other | | 0.02499 | | | 0.14 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 21.7174 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051744 | 0.051744 | 0.051744 | 0.0 | 0.24 Output | 9.3736e-05 | 9.3736e-05 | 9.3736e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.84 Other | | 0.02848 | | | 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: 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 26.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.465 hours/ns, 37.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.555 | 26.555 | 26.555 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062981 | 0.062981 | 0.062981 | 0.0 | 0.23 Output | 0.00014033 | 0.00014033 | 0.00014033 | 0.0 | 0.00 Modify | 0.22255 | 0.22255 | 0.22255 | 0.0 | 0.83 Other | | 0.034 | | | 0.13 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 22.5785 on 1 procs for 1000 steps with 2000 atoms Performance: 3.827 ns/day, 6.272 hours/ns, 44.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.306 | 22.306 | 22.306 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05353 | 0.05353 | 0.05353 | 0.0 | 0.24 Output | 0.00010237 | 0.00010237 | 0.00010237 | 0.0 | 0.00 Modify | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.84 Other | | 0.02936 | | | 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: 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 18.1767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.016 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 | 17.955 | 17.955 | 17.955 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.24 Output | 8.0837e-05 | 8.0837e-05 | 8.0837e-05 | 0.0 | 0.00 Modify | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.85 Other | | 0.02398 | | | 0.13 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 21.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 4.083 ns/day, 5.878 hours/ns, 47.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.908 | 20.908 | 20.908 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 0.24 Output | 8.199e-05 | 8.199e-05 | 8.199e-05 | 0.0 | 0.00 Modify | 0.17641 | 0.17641 | 0.17641 | 0.0 | 0.83 Other | | 0.02748 | | | 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: 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 18.5996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04596 | 0.04596 | 0.04596 | 0.0 | 0.25 Output | 8.3592e-05 | 8.3592e-05 | 8.3592e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.88 Other | | 0.02591 | | | 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: 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 19.764 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048036 | 0.048036 | 0.048036 | 0.0 | 0.24 Output | 8.1868e-05 | 8.1868e-05 | 8.1868e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.86 Other | | 0.02686 | | | 0.14 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 18.7446 on 1 procs for 1000 steps with 2000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.24 Output | 9.1311e-05 | 9.1311e-05 | 9.1311e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.88 Other | | 0.0264 | | | 0.14 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 18.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.099 | 18.099 | 18.099 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 0.24 Output | 8.0854e-05 | 8.0854e-05 | 8.0854e-05 | 0.0 | 0.00 Modify | 0.15623 | 0.15623 | 0.15623 | 0.0 | 0.85 Other | | 0.02477 | | | 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: 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 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 | 18.359 | 18.359 | 18.359 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045316 | 0.045316 | 0.045316 | 0.0 | 0.24 Output | 6.1876e-05 | 6.1876e-05 | 6.1876e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 0.87 Other | | 0.02552 | | | 0.14 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 18.4965 on 1 procs for 1000 steps with 2000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 0.24 Output | 8.5933e-05 | 8.5933e-05 | 8.5933e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.87 Other | | 0.02588 | | | 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: 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 18.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044119 | 0.044119 | 0.044119 | 0.0 | 0.24 Output | 6.4948e-05 | 6.4948e-05 | 6.4948e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 0.86 Other | | 0.02447 | | | 0.13 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 18.4598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.172 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 | 18.231 | 18.231 | 18.231 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 0.24 Output | 6.9019e-05 | 6.9019e-05 | 6.9019e-05 | 0.0 | 0.00 Modify | 0.15923 | 0.15923 | 0.15923 | 0.0 | 0.86 Other | | 0.02459 | | | 0.13 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 18.54 on 1 procs for 1000 steps with 2000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.938 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 | 18.308 | 18.308 | 18.308 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045272 | 0.045272 | 0.045272 | 0.0 | 0.24 Output | 6.0668e-05 | 6.0668e-05 | 6.0668e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 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: 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 18.2741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.05 | 18.05 | 18.05 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043978 | 0.043978 | 0.043978 | 0.0 | 0.24 Output | 8.1394e-05 | 8.1394e-05 | 8.1394e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.85 Other | | 0.02417 | | | 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: 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 18.3692 on 1 procs for 1000 steps with 2000 atoms Performance: 4.704 ns/day, 5.103 hours/ns, 54.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044653 | 0.044653 | 0.044653 | 0.0 | 0.24 Output | 6.7816e-05 | 6.7816e-05 | 6.7816e-05 | 0.0 | 0.00 Modify | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.86 Other | | 0.02494 | | | 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: 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 18.236 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.066 hours/ns, 54.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.013 | 18.013 | 18.013 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043949 | 0.043949 | 0.043949 | 0.0 | 0.24 Output | 6.1133e-05 | 6.1133e-05 | 6.1133e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.85 Other | | 0.02391 | | | 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: 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 18.4276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 0.24 Output | 8.3455e-05 | 8.3455e-05 | 8.3455e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.86 Other | | 0.02476 | | | 0.13 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 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 | 18.215 | 18.215 | 18.215 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 0.24 Output | 6.2326e-05 | 6.2326e-05 | 6.2326e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.86 Other | | 0.02504 | | | 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: 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 18.4499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04547 | 0.04547 | 0.04547 | 0.0 | 0.25 Output | 6.5961e-05 | 6.5961e-05 | 6.5961e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.87 Other | | 0.02544 | | | 0.14 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 32.2437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.957 hours/ns, 31.014 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 | 31.862 | 31.862 | 31.862 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075344 | 0.075344 | 0.075344 | 0.0 | 0.23 Output | 6.0973e-05 | 6.0973e-05 | 6.0973e-05 | 0.0 | 0.00 Modify | 0.26615 | 0.26615 | 0.26615 | 0.0 | 0.83 Other | | 0.04007 | | | 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 26.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.674 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 | 26.232 | 26.232 | 26.232 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062047 | 0.062047 | 0.062047 | 0.0 | 0.23 Output | 0.00010286 | 0.00010286 | 0.00010286 | 0.0 | 0.00 Modify | 0.21618 | 0.21618 | 0.21618 | 0.0 | 0.81 Other | | 0.03284 | | | 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 21.2957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.057 ns/day, 5.915 hours/ns, 46.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.24 Output | 8.6456e-05 | 8.6456e-05 | 8.6456e-05 | 0.0 | 0.00 Modify | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.85 Other | | 0.02813 | | | 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: 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 22.3655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.091 | 22.091 | 22.091 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053798 | 0.053798 | 0.053798 | 0.0 | 0.24 Output | 0.00010679 | 0.00010679 | 0.00010679 | 0.0 | 0.00 Modify | 0.19116 | 0.19116 | 0.19116 | 0.0 | 0.85 Other | | 0.0297 | | | 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: 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 28.5204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 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 | 28.184 | 28.184 | 28.184 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066815 | 0.066815 | 0.066815 | 0.0 | 0.23 Output | 6.6066e-05 | 6.6066e-05 | 6.6066e-05 | 0.0 | 0.00 Modify | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.82 Other | | 0.03548 | | | 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 18.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045627 | 0.045627 | 0.045627 | 0.0 | 0.24 Output | 9.0793e-05 | 9.0793e-05 | 9.0793e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.86 Other | | 0.02544 | | | 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: 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 18.1662 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.047 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 | 17.944 | 17.944 | 17.944 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 0.24 Output | 6.2574e-05 | 6.2574e-05 | 6.2574e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.85 Other | | 0.02397 | | | 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: 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 19.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046838 | 0.046838 | 0.046838 | 0.0 | 0.25 Output | 6.9479e-05 | 6.9479e-05 | 6.9479e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 0.87 Other | | 0.02587 | | | 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: 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 23.5024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.218 | 23.218 | 23.218 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 0.24 Output | 0.0002152 | 0.0002152 | 0.0002152 | 0.0 | 0.00 Modify | 0.19839 | 0.19839 | 0.19839 | 0.0 | 0.84 Other | | 0.03032 | | | 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: 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 18.424 on 1 procs for 1000 steps with 2000 atoms Performance: 4.690 ns/day, 5.118 hours/ns, 54.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044865 | 0.044865 | 0.044865 | 0.0 | 0.24 Output | 6.2681e-05 | 6.2681e-05 | 6.2681e-05 | 0.0 | 0.00 Modify | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.86 Other | | 0.0252 | | | 0.14 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 18.494 on 1 procs for 1000 steps with 2000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.072 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 | 18.263 | 18.263 | 18.263 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 0.25 Output | 6.2183e-05 | 6.2183e-05 | 6.2183e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.87 Other | | 0.02522 | | | 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: 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 18.4872 on 1 procs for 1000 steps with 2000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.092 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 | 18.254 | 18.254 | 18.254 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04534 | 0.04534 | 0.04534 | 0.0 | 0.25 Output | 9.6297e-05 | 9.6297e-05 | 9.6297e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 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: 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 21.7469 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.983 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 | 21.481 | 21.481 | 21.481 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 0.24 Output | 8.0848e-05 | 8.0848e-05 | 8.0848e-05 | 0.0 | 0.00 Modify | 0.18513 | 0.18513 | 0.18513 | 0.0 | 0.85 Other | | 0.02856 | | | 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: 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 18.1943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.24 Output | 8.6472e-05 | 8.6472e-05 | 8.6472e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.85 Other | | 0.02381 | | | 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: 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 18.0828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 0.24 Output | 8.3867e-05 | 8.3867e-05 | 8.3867e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.84 Other | | 0.02333 | | | 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: 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 18.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044566 | 0.044566 | 0.044566 | 0.0 | 0.24 Output | 6.0733e-05 | 6.0733e-05 | 6.0733e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.86 Other | | 0.02481 | | | 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: 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 18.3918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.164 | 18.164 | 18.164 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044675 | 0.044675 | 0.044675 | 0.0 | 0.24 Output | 6.1965e-05 | 6.1965e-05 | 6.1965e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.86 Other | | 0.02492 | | | 0.14 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 18.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044188 | 0.044188 | 0.044188 | 0.0 | 0.24 Output | 8.1416e-05 | 8.1416e-05 | 8.1416e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.85 Other | | 0.02418 | | | 0.13 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 19.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.061 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 | 19.736 | 19.736 | 19.736 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 0.24 Output | 0.00010367 | 0.00010367 | 0.00010367 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.83 Other | | 0.02549 | | | 0.13 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 27.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.634 hours/ns, 36.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064973 | 0.064973 | 0.064973 | 0.0 | 0.24 Output | 9.0501e-05 | 9.0501e-05 | 9.0501e-05 | 0.0 | 0.00 Modify | 0.22999 | 0.22999 | 0.22999 | 0.0 | 0.84 Other | | 0.03536 | | | 0.13 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 18.5083 on 1 procs for 1000 steps with 2000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.030 timesteps/s 100.0% 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 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0452 | 0.0452 | 0.0452 | 0.0 | 0.24 Output | 8.4957e-05 | 8.4957e-05 | 8.4957e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.87 Other | | 0.02545 | | | 0.14 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 18.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.855 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 | 18.335 | 18.335 | 18.335 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 0.25 Output | 0.00010822 | 0.00010822 | 0.00010822 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.87 Other | | 0.02574 | | | 0.14 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 18.4127 on 1 procs for 1000 steps with 2000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.184 | 18.184 | 18.184 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044682 | 0.044682 | 0.044682 | 0.0 | 0.24 Output | 6.3364e-05 | 6.3364e-05 | 6.3364e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.86 Other | | 0.025 | | | 0.14 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 18.4857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.096 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 | 18.254 | 18.254 | 18.254 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044911 | 0.044911 | 0.044911 | 0.0 | 0.24 Output | 8.4e-05 | 8.4e-05 | 8.4e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.87 Other | | 0.02491 | | | 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: 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 18.4394 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044945 | 0.044945 | 0.044945 | 0.0 | 0.24 Output | 7.1575e-05 | 7.1575e-05 | 7.1575e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.87 Other | | 0.02519 | | | 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: 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 18.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.803 | 17.803 | 17.803 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 0.24 Output | 9.3507e-05 | 9.3507e-05 | 9.3507e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.85 Other | | 0.02379 | | | 0.13 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 18.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.373 | 18.373 | 18.373 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 0.24 Output | 6.4545e-05 | 6.4545e-05 | 6.4545e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.84 Other | | 0.02401 | | | 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: 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 18.3556 on 1 procs for 1000 steps with 2000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044448 | 0.044448 | 0.044448 | 0.0 | 0.24 Output | 6.6026e-05 | 6.6026e-05 | 6.6026e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.86 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: 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 18.3499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.708 ns/day, 5.097 hours/ns, 54.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04437 | 0.04437 | 0.04437 | 0.0 | 0.24 Output | 7.9888e-05 | 7.9888e-05 | 7.9888e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.86 Other | | 0.02466 | | | 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: 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 18.5192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.998 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 | 18.287 | 18.287 | 18.287 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 0.24 Output | 6.1154e-05 | 6.1154e-05 | 6.1154e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.87 Other | | 0.02522 | | | 0.14 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 18.3262 on 1 procs for 1000 steps with 2000 atoms Performance: 4.715 ns/day, 5.091 hours/ns, 54.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044074 | 0.044074 | 0.044074 | 0.0 | 0.24 Output | 6.1181e-05 | 6.1181e-05 | 6.1181e-05 | 0.0 | 0.00 Modify | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.86 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: 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 18.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.295 | 18.295 | 18.295 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045256 | 0.045256 | 0.045256 | 0.0 | 0.24 Output | 7.7957e-05 | 7.7957e-05 | 7.7957e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.87 Other | | 0.02508 | | | 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: 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 21.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.479 | 21.479 | 21.479 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 0.24 Output | 6.6105e-05 | 6.6105e-05 | 6.6105e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.87 Other | | 0.03167 | | | 0.15 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 18.5141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045011 | 0.045011 | 0.045011 | 0.0 | 0.24 Output | 0.00010746 | 0.00010746 | 0.00010746 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.87 Other | | 0.02476 | | | 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: 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 18.3873 on 1 procs for 1000 steps with 2000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044956 | 0.044956 | 0.044956 | 0.0 | 0.24 Output | 8.2033e-05 | 8.2033e-05 | 8.2033e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.87 Other | | 0.02504 | | | 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: 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 18.5503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045202 | 0.045202 | 0.045202 | 0.0 | 0.24 Output | 9.1463e-05 | 9.1463e-05 | 9.1463e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.87 Other | | 0.02559 | | | 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: 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 18.1567 on 1 procs for 1000 steps with 2000 atoms Performance: 4.759 ns/day, 5.044 hours/ns, 55.076 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 | 17.934 | 17.934 | 17.934 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 0.24 Output | 8.5041e-05 | 8.5041e-05 | 8.5041e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.85 Other | | 0.02414 | | | 0.13 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 18.3689 on 1 procs for 1000 steps with 2000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044575 | 0.044575 | 0.044575 | 0.0 | 0.24 Output | 8.6273e-05 | 8.6273e-05 | 8.6273e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.86 Other | | 0.02483 | | | 0.14 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 18.3173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044202 | 0.044202 | 0.044202 | 0.0 | 0.24 Output | 0.00010045 | 0.00010045 | 0.00010045 | 0.0 | 0.00 Modify | 0.15679 | 0.15679 | 0.15679 | 0.0 | 0.86 Other | | 0.02451 | | | 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: 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 19.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.629 | 19.629 | 19.629 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 0.24 Output | 6.3022e-05 | 6.3022e-05 | 6.3022e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.83 Other | | 0.02551 | | | 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: 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 19.824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.584 | 19.584 | 19.584 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046971 | 0.046971 | 0.046971 | 0.0 | 0.24 Output | 0.00010801 | 0.00010801 | 0.00010801 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 0.84 Other | | 0.02581 | | | 0.13 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 18.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.123 hours/ns, 54.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.24 Output | 6.2799e-05 | 6.2799e-05 | 6.2799e-05 | 0.0 | 0.00 Modify | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.86 Other | | 0.02511 | | | 0.14 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 18.6071 on 1 procs for 1000 steps with 2000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 0.24 Output | 6.1198e-05 | 6.1198e-05 | 6.1198e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.86 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: 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 18.8947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.249 hours/ns, 52.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.667 | 18.667 | 18.667 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044917 | 0.044917 | 0.044917 | 0.0 | 0.24 Output | 8.2165e-05 | 8.2165e-05 | 8.2165e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.84 Other | | 0.02433 | | | 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: 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 18.2827 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044141 | 0.044141 | 0.044141 | 0.0 | 0.24 Output | 9.3524e-05 | 9.3524e-05 | 9.3524e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.86 Other | | 0.02467 | | | 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: 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 21.072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.100 ns/day, 5.853 hours/ns, 47.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.819 | 20.819 | 20.819 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 0.24 Output | 0.00031503 | 0.00031503 | 0.00031503 | 0.0 | 0.00 Modify | 0.17534 | 0.17534 | 0.17534 | 0.0 | 0.83 Other | | 0.02705 | | | 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: 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 20.2788 on 1 procs for 1000 steps with 2000 atoms Performance: 4.261 ns/day, 5.633 hours/ns, 49.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048445 | 0.048445 | 0.048445 | 0.0 | 0.24 Output | 8.3849e-05 | 8.3849e-05 | 8.3849e-05 | 0.0 | 0.00 Modify | 0.17344 | 0.17344 | 0.17344 | 0.0 | 0.86 Other | | 0.02708 | | | 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: 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 21.1557 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.894 | 20.894 | 20.894 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.24 Output | 9.7093e-05 | 9.7093e-05 | 9.7093e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.86 Other | | 0.02841 | | | 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: 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 18.1835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.995 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 | 17.96 | 17.96 | 17.96 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043789 | 0.043789 | 0.043789 | 0.0 | 0.24 Output | 8.1285e-05 | 8.1285e-05 | 8.1285e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.85 Other | | 0.02423 | | | 0.13 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 18.2727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.24 Output | 8.7294e-05 | 8.7294e-05 | 8.7294e-05 | 0.0 | 0.00 Modify | 0.1568 | 0.1568 | 0.1568 | 0.0 | 0.86 Other | | 0.02469 | | | 0.14 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 26.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.321 ns/day, 7.227 hours/ns, 38.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.706 | 25.706 | 25.706 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061926 | 0.061926 | 0.061926 | 0.0 | 0.24 Output | 8.3164e-05 | 8.3164e-05 | 8.3164e-05 | 0.0 | 0.00 Modify | 0.21791 | 0.21791 | 0.21791 | 0.0 | 0.84 Other | | 0.03306 | | | 0.13 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 18.6345 on 1 procs for 1000 steps with 2000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.664 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 0.24 Output | 8.6514e-05 | 8.6514e-05 | 8.6514e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.88 Other | | 0.02559 | | | 0.14 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 18.4509 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045079 | 0.045079 | 0.045079 | 0.0 | 0.24 Output | 0.00011267 | 0.00011267 | 0.00011267 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.87 Other | | 0.02516 | | | 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: 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 22.7589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.479 | 22.479 | 22.479 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054818 | 0.054818 | 0.054818 | 0.0 | 0.24 Output | 9.0017e-05 | 9.0017e-05 | 9.0017e-05 | 0.0 | 0.00 Modify | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.86 Other | | 0.02997 | | | 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: 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 18.6516 on 1 procs for 1000 steps with 2000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.416 | 18.416 | 18.416 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045467 | 0.045467 | 0.045467 | 0.0 | 0.24 Output | 0.00013551 | 0.00013551 | 0.00013551 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.88 Other | | 0.02554 | | | 0.14 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 18.2603 on 1 procs for 1000 steps with 2000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043971 | 0.043971 | 0.043971 | 0.0 | 0.24 Output | 8.0742e-05 | 8.0742e-05 | 8.0742e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.85 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: 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 18.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.297 | 18.297 | 18.297 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045185 | 0.045185 | 0.045185 | 0.0 | 0.24 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.88 Other | | 0.02613 | | | 0.14 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 18.5833 on 1 procs for 1000 steps with 2000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.347 | 18.347 | 18.347 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046023 | 0.046023 | 0.046023 | 0.0 | 0.25 Output | 8.4423e-05 | 8.4423e-05 | 8.4423e-05 | 0.0 | 0.00 Modify | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.88 Other | | 0.0264 | | | 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: 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 18.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.718 ns/day, 5.086 hours/ns, 54.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044405 | 0.044405 | 0.044405 | 0.0 | 0.24 Output | 6.095e-05 | 6.095e-05 | 6.095e-05 | 0.0 | 0.00 Modify | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.86 Other | | 0.02487 | | | 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: 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 18.167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.045 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 | 17.946 | 17.946 | 17.946 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.24 Output | 7.938e-05 | 7.938e-05 | 7.938e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.84 Other | | 0.02378 | | | 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: 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 18.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.011 | 18.011 | 18.011 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044005 | 0.044005 | 0.044005 | 0.0 | 0.24 Output | 6.111e-05 | 6.111e-05 | 6.111e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.85 Other | | 0.02432 | | | 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: 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 28.9449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.599 | 28.599 | 28.599 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068542 | 0.068542 | 0.068542 | 0.0 | 0.24 Output | 7.5016e-05 | 7.5016e-05 | 7.5016e-05 | 0.0 | 0.00 Modify | 0.24028 | 0.24028 | 0.24028 | 0.0 | 0.83 Other | | 0.0367 | | | 0.13 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 17.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.015 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 | 17.641 | 17.641 | 17.641 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041917 | 0.041917 | 0.041917 | 0.0 | 0.23 Output | 6.2762e-05 | 6.2762e-05 | 6.2762e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.82 Other | | 0.02196 | | | 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 18.0372 on 1 procs for 1000 steps with 2000 atoms Performance: 4.790 ns/day, 5.010 hours/ns, 55.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.821 | 17.821 | 17.821 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 0.24 Output | 6.1541e-05 | 6.1541e-05 | 6.1541e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.84 Other | | 0.02291 | | | 0.13 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 17.9885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.772 | 17.772 | 17.772 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.24 Output | 6.1833e-05 | 6.1833e-05 | 6.1833e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.84 Other | | 0.02289 | | | 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: 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 18.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 0.24 Output | 7.9461e-05 | 7.9461e-05 | 7.9461e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.85 Other | | 0.02503 | | | 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: 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 17.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.005 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 | 17.645 | 17.645 | 17.645 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04192 | 0.04192 | 0.04192 | 0.0 | 0.23 Output | 8.9264e-05 | 8.9264e-05 | 8.9264e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.82 Other | | 0.02223 | | | 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 18.0044 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.787 | 17.787 | 17.787 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 0.24 Output | 8.2242e-05 | 8.2242e-05 | 8.2242e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.84 Other | | 0.0234 | | | 0.13 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 18.0598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.842 | 17.842 | 17.842 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 0.24 Output | 6.1664e-05 | 6.1664e-05 | 6.1664e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.84 Other | | 0.02379 | | | 0.13 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 18.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.122 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 | 17.921 | 17.921 | 17.921 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 0.24 Output | 8.2403e-05 | 8.2403e-05 | 8.2403e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.84 Other | | 0.02424 | | | 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: 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 27.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.747 hours/ns, 35.855 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 | 27.561 | 27.561 | 27.561 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06572 | 0.06572 | 0.06572 | 0.0 | 0.24 Output | 8.6204e-05 | 8.6204e-05 | 8.6204e-05 | 0.0 | 0.00 Modify | 0.22849 | 0.22849 | 0.22849 | 0.0 | 0.82 Other | | 0.03468 | | | 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 20.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.192 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 | 20.09 | 20.09 | 20.09 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047563 | 0.047563 | 0.047563 | 0.0 | 0.23 Output | 6.1737e-05 | 6.1737e-05 | 6.1737e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.82 Other | | 0.02501 | | | 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 18.2709 on 1 procs for 1000 steps with 2000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.051 | 18.051 | 18.051 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 0.24 Output | 6.1063e-05 | 6.1063e-05 | 6.1063e-05 | 0.0 | 0.00 Modify | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.84 Other | | 0.02385 | | | 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: 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 18.1012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 0.24 Output | 6.2941e-05 | 6.2941e-05 | 6.2941e-05 | 0.0 | 0.00 Modify | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.84 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: 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 17.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.747 | 17.747 | 17.747 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042772 | 0.042772 | 0.042772 | 0.0 | 0.24 Output | 8.1822e-05 | 8.1822e-05 | 8.1822e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.84 Other | | 0.0234 | | | 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: 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 18.2194 on 1 procs for 1000 steps with 2000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.24 Output | 6.2547e-05 | 6.2547e-05 | 6.2547e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.85 Other | | 0.02426 | | | 0.13 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 18.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.794 | 17.794 | 17.794 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042787 | 0.042787 | 0.042787 | 0.0 | 0.24 Output | 6.3643e-05 | 6.3643e-05 | 6.3643e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 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: 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 17.9268 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 0.24 Output | 8.2153e-05 | 8.2153e-05 | 8.2153e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.83 Other | | 0.02307 | | | 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: 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 17.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.850 ns/day, 4.949 hours/ns, 56.133 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 | 17.605 | 17.605 | 17.605 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.23 Output | 6.2311e-05 | 6.2311e-05 | 6.2311e-05 | 0.0 | 0.00 Modify | 0.14598 | 0.14598 | 0.14598 | 0.0 | 0.82 Other | | 0.02181 | | | 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 18.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.8 | 17.8 | 17.8 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042653 | 0.042653 | 0.042653 | 0.0 | 0.24 Output | 6.0838e-05 | 6.0838e-05 | 6.0838e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.83 Other | | 0.02322 | | | 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: 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 18.0808 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.863 | 17.863 | 17.863 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042816 | 0.042816 | 0.042816 | 0.0 | 0.24 Output | 8.1651e-05 | 8.1651e-05 | 8.1651e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.84 Other | | 0.02343 | | | 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: 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 25.4281 on 1 procs for 1000 steps with 2000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.131 | 25.131 | 25.131 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059209 | 0.059209 | 0.059209 | 0.0 | 0.23 Output | 0.00010723 | 0.00010723 | 0.00010723 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 0.81 Other | | 0.03081 | | | 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 28.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.039 hours/ns, 34.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.6 | 28.6 | 28.6 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067672 | 0.067672 | 0.067672 | 0.0 | 0.23 Output | 6.1552e-05 | 6.1552e-05 | 6.1552e-05 | 0.0 | 0.00 Modify | 0.23688 | 0.23688 | 0.23688 | 0.0 | 0.82 Other | | 0.03599 | | | 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 17.7036 on 1 procs for 1000 steps with 2000 atoms Performance: 4.880 ns/day, 4.918 hours/ns, 56.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.497 | 17.497 | 17.497 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041276 | 0.041276 | 0.041276 | 0.0 | 0.23 Output | 8.2093e-05 | 8.2093e-05 | 8.2093e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.81 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: 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 17.789 on 1 procs for 1000 steps with 2000 atoms Performance: 4.857 ns/day, 4.941 hours/ns, 56.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041749 | 0.041749 | 0.041749 | 0.0 | 0.23 Output | 6.2405e-05 | 6.2405e-05 | 6.2405e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 0.82 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: 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 17.7452 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 | 17.536 | 17.536 | 17.536 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041767 | 0.041767 | 0.041767 | 0.0 | 0.24 Output | 6.7727e-05 | 6.7727e-05 | 6.7727e-05 | 0.0 | 0.00 Modify | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.82 Other | | 0.02196 | | | 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 23.825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.626 ns/day, 6.618 hours/ns, 41.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055932 | 0.055932 | 0.055932 | 0.0 | 0.23 Output | 0.00010882 | 0.00010882 | 0.00010882 | 0.0 | 0.00 Modify | 0.19677 | 0.19677 | 0.19677 | 0.0 | 0.83 Other | | 0.02936 | | | 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 36.6028 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.167 hours/ns, 27.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.177 | 36.177 | 36.177 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085323 | 0.085323 | 0.085323 | 0.0 | 0.23 Output | 0.00010882 | 0.00010882 | 0.00010882 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.81 Other | | 0.04404 | | | 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 36.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.319 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 | 36.179 | 36.179 | 36.179 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08463 | 0.08463 | 0.08463 | 0.0 | 0.23 Output | 0.00023765 | 0.00023765 | 0.00023765 | 0.0 | 0.00 Modify | 0.29753 | 0.29753 | 0.29753 | 0.0 | 0.81 Other | | 0.04387 | | | 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 36.5964 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.172 | 36.172 | 36.172 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085658 | 0.085658 | 0.085658 | 0.0 | 0.23 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.296 | 0.296 | 0.296 | 0.0 | 0.81 Other | | 0.04303 | | | 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 36.5764 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.152 | 36.152 | 36.152 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085093 | 0.085093 | 0.085093 | 0.0 | 0.23 Output | 0.00013729 | 0.00013729 | 0.00013729 | 0.0 | 0.00 Modify | 0.29573 | 0.29573 | 0.29573 | 0.0 | 0.81 Other | | 0.0431 | | | 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 32.0796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.911 hours/ns, 31.172 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 | 31.708 | 31.708 | 31.708 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074475 | 0.074475 | 0.074475 | 0.0 | 0.23 Output | 8.8912e-05 | 8.8912e-05 | 8.8912e-05 | 0.0 | 0.00 Modify | 0.25955 | 0.25955 | 0.25955 | 0.0 | 0.81 Other | | 0.03785 | | | 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 17.683 on 1 procs for 1000 steps with 2000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.477 | 17.477 | 17.477 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041159 | 0.041159 | 0.041159 | 0.0 | 0.23 Output | 0.00029438 | 0.00029438 | 0.00029438 | 0.0 | 0.00 Modify | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.81 Other | | 0.02127 | | | 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 36.635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.176 hours/ns, 27.296 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 | 36.211 | 36.211 | 36.211 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085034 | 0.085034 | 0.085034 | 0.0 | 0.23 Output | 0.00010721 | 0.00010721 | 0.00010721 | 0.0 | 0.00 Modify | 0.29589 | 0.29589 | 0.29589 | 0.0 | 0.81 Other | | 0.04311 | | | 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 36.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.150 hours/ns, 27.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.117 | 36.117 | 36.117 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085072 | 0.085072 | 0.085072 | 0.0 | 0.23 Output | 0.00013866 | 0.00013866 | 0.00013866 | 0.0 | 0.00 Modify | 0.29634 | 0.29634 | 0.29634 | 0.0 | 0.81 Other | | 0.04327 | | | 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 18.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.23 Output | 8.5237e-05 | 8.5237e-05 | 8.5237e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.82 Other | | 0.02208 | | | 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 20.2715 on 1 procs for 1000 steps with 2000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047345 | 0.047345 | 0.047345 | 0.0 | 0.23 Output | 0.00010665 | 0.00010665 | 0.00010665 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 0.82 Other | | 0.02458 | | | 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 36.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.199 | 36.199 | 36.199 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08551 | 0.08551 | 0.08551 | 0.0 | 0.23 Output | 0.0001375 | 0.0001375 | 0.0001375 | 0.0 | 0.00 Modify | 0.29677 | 0.29677 | 0.29677 | 0.0 | 0.81 Other | | 0.04332 | | | 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 31.7635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.394 | 31.394 | 31.394 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074009 | 0.074009 | 0.074009 | 0.0 | 0.23 Output | 0.00016621 | 0.00016621 | 0.00016621 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 0.81 Other | | 0.03763 | | | 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 31.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.03 | 31.03 | 31.03 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07275 | 0.07275 | 0.07275 | 0.0 | 0.23 Output | 0.00014229 | 0.00014229 | 0.00014229 | 0.0 | 0.00 Modify | 0.25479 | 0.25479 | 0.25479 | 0.0 | 0.81 Other | | 0.03719 | | | 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 36.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.132 | 36.132 | 36.132 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08525 | 0.08525 | 0.08525 | 0.0 | 0.23 Output | 0.00013909 | 0.00013909 | 0.00013909 | 0.0 | 0.00 Modify | 0.29613 | 0.29613 | 0.29613 | 0.0 | 0.81 Other | | 0.04326 | | | 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 36.6066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.182 | 36.182 | 36.182 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085266 | 0.085266 | 0.085266 | 0.0 | 0.23 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.29574 | 0.29574 | 0.29574 | 0.0 | 0.81 Other | | 0.04311 | | | 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 36.5612 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084967 | 0.084967 | 0.084967 | 0.0 | 0.23 Output | 0.00031468 | 0.00031468 | 0.00031468 | 0.0 | 0.00 Modify | 0.29687 | 0.29687 | 0.29687 | 0.0 | 0.81 Other | | 0.04347 | | | 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 36.5524 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.127 | 36.127 | 36.127 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084931 | 0.084931 | 0.084931 | 0.0 | 0.23 Output | 0.00010626 | 0.00010626 | 0.00010626 | 0.0 | 0.00 Modify | 0.29762 | 0.29762 | 0.29762 | 0.0 | 0.81 Other | | 0.04318 | | | 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 36.6313 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.203 | 36.203 | 36.203 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085612 | 0.085612 | 0.085612 | 0.0 | 0.23 Output | 0.00093674 | 0.00093674 | 0.00093674 | 0.0 | 0.00 Modify | 0.29792 | 0.29792 | 0.29792 | 0.0 | 0.81 Other | | 0.04418 | | | 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 36.5382 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.150 hours/ns, 27.369 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 | 36.111 | 36.111 | 36.111 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085276 | 0.085276 | 0.085276 | 0.0 | 0.23 Output | 0.00017855 | 0.00017855 | 0.00017855 | 0.0 | 0.00 Modify | 0.29763 | 0.29763 | 0.29763 | 0.0 | 0.81 Other | | 0.04372 | | | 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 36.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084998 | 0.084998 | 0.084998 | 0.0 | 0.23 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.29668 | 0.29668 | 0.29668 | 0.0 | 0.81 Other | | 0.04339 | | | 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 36.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.148 | 36.148 | 36.148 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085893 | 0.085893 | 0.085893 | 0.0 | 0.23 Output | 0.00013849 | 0.00013849 | 0.00013849 | 0.0 | 0.00 Modify | 0.29503 | 0.29503 | 0.29503 | 0.0 | 0.81 Other | | 0.04304 | | | 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 36.5273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.146 hours/ns, 27.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.105 | 36.105 | 36.105 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084722 | 0.084722 | 0.084722 | 0.0 | 0.23 Output | 0.00013956 | 0.00013956 | 0.00013956 | 0.0 | 0.00 Modify | 0.29483 | 0.29483 | 0.29483 | 0.0 | 0.81 Other | | 0.04293 | | | 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 36.6006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.167 hours/ns, 27.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.176 | 36.176 | 36.176 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085349 | 0.085349 | 0.085349 | 0.0 | 0.23 Output | 0.00010764 | 0.00010764 | 0.00010764 | 0.0 | 0.00 Modify | 0.29611 | 0.29611 | 0.29611 | 0.0 | 0.81 Other | | 0.04315 | | | 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 36.5715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.147 | 36.147 | 36.147 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08437 | 0.08437 | 0.08437 | 0.0 | 0.23 Output | 0.00033965 | 0.00033965 | 0.00033965 | 0.0 | 0.00 Modify | 0.29667 | 0.29667 | 0.29667 | 0.0 | 0.81 Other | | 0.0435 | | | 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 36.49 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.066 | 36.066 | 36.066 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085052 | 0.085052 | 0.085052 | 0.0 | 0.23 Output | 0.0001057 | 0.0001057 | 0.0001057 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 0.81 Other | | 0.04298 | | | 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 32.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.942 | 31.942 | 31.942 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075421 | 0.075421 | 0.075421 | 0.0 | 0.23 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.26361 | 0.26361 | 0.26361 | 0.0 | 0.82 Other | | 0.03901 | | | 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 36.528 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.104 | 36.104 | 36.104 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084574 | 0.084574 | 0.084574 | 0.0 | 0.23 Output | 0.00020036 | 0.00020036 | 0.00020036 | 0.0 | 0.00 Modify | 0.29645 | 0.29645 | 0.29645 | 0.0 | 0.81 Other | | 0.04324 | | | 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 33.4973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.305 hours/ns, 29.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.107 | 33.107 | 33.107 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07823 | 0.07823 | 0.07823 | 0.0 | 0.23 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.27215 | 0.27215 | 0.27215 | 0.0 | 0.81 Other | | 0.0398 | | | 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 36.561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084879 | 0.084879 | 0.084879 | 0.0 | 0.23 Output | 0.00013235 | 0.00013235 | 0.00013235 | 0.0 | 0.00 Modify | 0.29663 | 0.29663 | 0.29663 | 0.0 | 0.81 Other | | 0.04326 | | | 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 36.5232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.098 | 36.098 | 36.098 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084579 | 0.084579 | 0.084579 | 0.0 | 0.23 Output | 0.00013493 | 0.00013493 | 0.00013493 | 0.0 | 0.00 Modify | 0.29712 | 0.29712 | 0.29712 | 0.0 | 0.81 Other | | 0.04331 | | | 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 36.5654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.14 | 36.14 | 36.14 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085263 | 0.085263 | 0.085263 | 0.0 | 0.23 Output | 0.00010036 | 0.00010036 | 0.00010036 | 0.0 | 0.00 Modify | 0.29648 | 0.29648 | 0.29648 | 0.0 | 0.81 Other | | 0.04339 | | | 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 36.636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.177 hours/ns, 27.296 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 | 36.211 | 36.211 | 36.211 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084826 | 0.084826 | 0.084826 | 0.0 | 0.23 Output | 0.00015171 | 0.00015171 | 0.00015171 | 0.0 | 0.00 Modify | 0.29677 | 0.29677 | 0.29677 | 0.0 | 0.81 Other | | 0.0433 | | | 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 36.5751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085041 | 0.085041 | 0.085041 | 0.0 | 0.23 Output | 0.00010173 | 0.00010173 | 0.00010173 | 0.0 | 0.00 Modify | 0.29642 | 0.29642 | 0.29642 | 0.0 | 0.81 Other | | 0.04302 | | | 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 36.5555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.131 | 36.131 | 36.131 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084666 | 0.084666 | 0.084666 | 0.0 | 0.23 Output | 0.00011352 | 0.00011352 | 0.00011352 | 0.0 | 0.00 Modify | 0.29656 | 0.29656 | 0.29656 | 0.0 | 0.81 Other | | 0.04313 | | | 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 36.5507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.359 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 | 36.127 | 36.127 | 36.127 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084671 | 0.084671 | 0.084671 | 0.0 | 0.23 Output | 0.00013493 | 0.00013493 | 0.00013493 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 0.81 Other | | 0.0432 | | | 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 26.338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.280 ns/day, 7.316 hours/ns, 37.968 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 | 26.028 | 26.028 | 26.028 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.23 Output | 0.00011392 | 0.00011392 | 0.00011392 | 0.0 | 0.00 Modify | 0.21595 | 0.21595 | 0.21595 | 0.0 | 0.82 Other | | 0.03187 | | | 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 36.5992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.174 | 36.174 | 36.174 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084646 | 0.084646 | 0.084646 | 0.0 | 0.23 Output | 0.00011491 | 0.00011491 | 0.00011491 | 0.0 | 0.00 Modify | 0.29694 | 0.29694 | 0.29694 | 0.0 | 0.81 Other | | 0.04324 | | | 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 36.6544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.357 ns/day, 10.182 hours/ns, 27.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.227 | 36.227 | 36.227 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08552 | 0.08552 | 0.08552 | 0.0 | 0.23 Output | 0.00010136 | 0.00010136 | 0.00010136 | 0.0 | 0.00 Modify | 0.29806 | 0.29806 | 0.29806 | 0.0 | 0.81 Other | | 0.04351 | | | 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 28.0637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.735 | 27.735 | 27.735 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06543 | 0.06543 | 0.06543 | 0.0 | 0.23 Output | 0.00013527 | 0.00013527 | 0.00013527 | 0.0 | 0.00 Modify | 0.22962 | 0.22962 | 0.22962 | 0.0 | 0.82 Other | | 0.03366 | | | 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 24.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.012 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 | 24.099 | 24.099 | 24.099 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056651 | 0.056651 | 0.056651 | 0.0 | 0.23 Output | 6.5814e-05 | 6.5814e-05 | 6.5814e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.81 Other | | 0.02885 | | | 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 17.701 on 1 procs for 1000 steps with 2000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.494 | 17.494 | 17.494 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04117 | 0.04117 | 0.04117 | 0.0 | 0.23 Output | 8.0336e-05 | 8.0336e-05 | 8.0336e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.82 Other | | 0.02152 | | | 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 33.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 2.551 ns/day, 9.407 hours/ns, 29.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.473 | 33.473 | 33.473 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078843 | 0.078843 | 0.078843 | 0.0 | 0.23 Output | 0.00012047 | 0.00012047 | 0.00012047 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.81 Other | | 0.04025 | | | 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 36.555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.13 | 36.13 | 36.13 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 0.23 Output | 0.00013463 | 0.00013463 | 0.00013463 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 0.81 Other | | 0.04336 | | | 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 36.5544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.13 | 36.13 | 36.13 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084845 | 0.084845 | 0.084845 | 0.0 | 0.23 Output | 0.0001003 | 0.0001003 | 0.0001003 | 0.0 | 0.00 Modify | 0.29632 | 0.29632 | 0.29632 | 0.0 | 0.81 Other | | 0.0433 | | | 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 36.5569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.133 | 36.133 | 36.133 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085031 | 0.085031 | 0.085031 | 0.0 | 0.23 Output | 0.00010006 | 0.00010006 | 0.00010006 | 0.0 | 0.00 Modify | 0.29591 | 0.29591 | 0.29591 | 0.0 | 0.81 Other | | 0.04289 | | | 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 36.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.232 hours/ns, 27.147 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 | 36.411 | 36.411 | 36.411 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085044 | 0.085044 | 0.085044 | 0.0 | 0.23 Output | 0.00022792 | 0.00022792 | 0.00022792 | 0.0 | 0.00 Modify | 0.297 | 0.297 | 0.297 | 0.0 | 0.81 Other | | 0.04322 | | | 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 21.086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.842 | 20.842 | 20.842 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048832 | 0.048832 | 0.048832 | 0.0 | 0.23 Output | 6.3686e-05 | 6.3686e-05 | 6.3686e-05 | 0.0 | 0.00 Modify | 0.17009 | 0.17009 | 0.17009 | 0.0 | 0.81 Other | | 0.02515 | | | 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 17.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.442 timesteps/s 100.0% CPU 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 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.23 Output | 6.4321e-05 | 6.4321e-05 | 6.4321e-05 | 0.0 | 0.00 Modify | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.81 Other | | 0.02125 | | | 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 20.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 4.262 ns/day, 5.632 hours/ns, 49.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 0.23 Output | 0.00012314 | 0.00012314 | 0.00012314 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.82 Other | | 0.02454 | | | 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 17.6418 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.900 hours/ns, 56.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.436 | 17.436 | 17.436 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040871 | 0.040871 | 0.040871 | 0.0 | 0.23 Output | 8.3874e-05 | 8.3874e-05 | 8.3874e-05 | 0.0 | 0.00 Modify | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.81 Other | | 0.02158 | | | 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 18.1865 on 1 procs for 1000 steps with 2000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.986 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 | 17.972 | 17.972 | 17.972 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042694 | 0.042694 | 0.042694 | 0.0 | 0.23 Output | 8.5595e-05 | 8.5595e-05 | 8.5595e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.82 Other | | 0.02221 | | | 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 17.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 0.23 Output | 7.9405e-05 | 7.9405e-05 | 7.9405e-05 | 0.0 | 0.00 Modify | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.82 Other | | 0.02136 | | | 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 17.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.873 ns/day, 4.925 hours/ns, 56.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041261 | 0.041261 | 0.041261 | 0.0 | 0.23 Output | 8.4556e-05 | 8.4556e-05 | 8.4556e-05 | 0.0 | 0.00 Modify | 0.14358 | 0.14358 | 0.14358 | 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: 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 17.8316 on 1 procs for 1000 steps with 2000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.080 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 | 17.623 | 17.623 | 17.623 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 0.23 Output | 6.1178e-05 | 6.1178e-05 | 6.1178e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.82 Other | | 0.02148 | | | 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 19.182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.132 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 | 18.958 | 18.958 | 18.958 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 0.23 Output | 6.8534e-05 | 6.8534e-05 | 6.8534e-05 | 0.0 | 0.00 Modify | 0.15616 | 0.15616 | 0.15616 | 0.0 | 0.81 Other | | 0.02293 | | | 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 17.7189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041464 | 0.041464 | 0.041464 | 0.0 | 0.23 Output | 8.4415e-05 | 8.4415e-05 | 8.4415e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 0.81 Other | | 0.02156 | | | 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 17.7129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.506 | 17.506 | 17.506 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04158 | 0.04158 | 0.04158 | 0.0 | 0.23 Output | 6.1236e-05 | 6.1236e-05 | 6.1236e-05 | 0.0 | 0.00 Modify | 0.144 | 0.144 | 0.144 | 0.0 | 0.81 Other | | 0.02139 | | | 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 17.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 4.871 ns/day, 4.928 hours/ns, 56.372 timesteps/s 100.0% CPU 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 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041511 | 0.041511 | 0.041511 | 0.0 | 0.23 Output | 7.3667e-05 | 7.3667e-05 | 7.3667e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 0.81 Other | | 0.02112 | | | 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 18.5606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 0.23 Output | 8.4807e-05 | 8.4807e-05 | 8.4807e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.82 Other | | 0.02257 | | | 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 17.6761 on 1 procs for 1000 steps with 2000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040774 | 0.040774 | 0.040774 | 0.0 | 0.23 Output | 6.0678e-05 | 6.0678e-05 | 6.0678e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 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: 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 17.6976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.49 | 17.49 | 17.49 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 0.23 Output | 6.1718e-05 | 6.1718e-05 | 6.1718e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.82 Other | | 0.02144 | | | 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 17.8478 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.638 | 17.638 | 17.638 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041794 | 0.041794 | 0.041794 | 0.0 | 0.23 Output | 7.2885e-05 | 7.2885e-05 | 7.2885e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.82 Other | | 0.02176 | | | 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 17.7111 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 | 17.503 | 17.503 | 17.503 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041508 | 0.041508 | 0.041508 | 0.0 | 0.23 Output | 8.2961e-05 | 8.2961e-05 | 8.2961e-05 | 0.0 | 0.00 Modify | 0.14489 | 0.14489 | 0.14489 | 0.0 | 0.82 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: 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 17.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041131 | 0.041131 | 0.041131 | 0.0 | 0.23 Output | 7.9407e-05 | 7.9407e-05 | 7.9407e-05 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.81 Other | | 0.02108 | | | 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 17.836 on 1 procs for 1000 steps with 2000 atoms Performance: 4.844 ns/day, 4.954 hours/ns, 56.066 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 | 17.625 | 17.625 | 17.625 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041923 | 0.041923 | 0.041923 | 0.0 | 0.24 Output | 8.3463e-05 | 8.3463e-05 | 8.3463e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 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: 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 17.9076 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.696 | 17.696 | 17.696 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041686 | 0.041686 | 0.041686 | 0.0 | 0.23 Output | 8.0053e-05 | 8.0053e-05 | 8.0053e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.82 Other | | 0.02227 | | | 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 17.8042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.946 hours/ns, 56.166 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 | 17.599 | 17.599 | 17.599 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040953 | 0.040953 | 0.040953 | 0.0 | 0.23 Output | 5.8631e-05 | 5.8631e-05 | 5.8631e-05 | 0.0 | 0.00 Modify | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.80 Other | | 0.02099 | | | 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 30.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.219 | 30.219 | 30.219 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070631 | 0.070631 | 0.070631 | 0.0 | 0.23 Output | 0.00015071 | 0.00015071 | 0.00015071 | 0.0 | 0.00 Modify | 0.24612 | 0.24612 | 0.24612 | 0.0 | 0.81 Other | | 0.03627 | | | 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 21.7147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.052 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 | 21.464 | 21.464 | 21.464 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050044 | 0.050044 | 0.050044 | 0.0 | 0.23 Output | 7.246e-05 | 7.246e-05 | 7.246e-05 | 0.0 | 0.00 Modify | 0.17482 | 0.17482 | 0.17482 | 0.0 | 0.81 Other | | 0.02577 | | | 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 17.8765 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041431 | 0.041431 | 0.041431 | 0.0 | 0.23 Output | 7.4706e-05 | 7.4706e-05 | 7.4706e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 0.81 Other | | 0.02173 | | | 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 17.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.945 hours/ns, 56.171 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 | 17.597 | 17.597 | 17.597 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040818 | 0.040818 | 0.040818 | 0.0 | 0.23 Output | 6.2602e-05 | 6.2602e-05 | 6.2602e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.81 Other | | 0.02117 | | | 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 17.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 4.875 ns/day, 4.924 hours/ns, 56.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.23 Output | 7.9166e-05 | 7.9166e-05 | 7.9166e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.81 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: 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 17.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.421 | 17.421 | 17.421 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04099 | 0.04099 | 0.04099 | 0.0 | 0.23 Output | 6.2397e-05 | 6.2397e-05 | 6.2397e-05 | 0.0 | 0.00 Modify | 0.14359 | 0.14359 | 0.14359 | 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: 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 18.749 on 1 procs for 1000 steps with 2000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.23 Output | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.81 Other | | 0.0226 | | | 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 20.0266 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.793 | 19.793 | 19.793 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046702 | 0.046702 | 0.046702 | 0.0 | 0.23 Output | 6.2082e-05 | 6.2082e-05 | 6.2082e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.81 Other | | 0.02429 | | | 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 17.8886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.678 | 17.678 | 17.678 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04191 | 0.04191 | 0.04191 | 0.0 | 0.23 Output | 8.1131e-05 | 8.1131e-05 | 8.1131e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.82 Other | | 0.02176 | | | 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 17.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04106 | 0.04106 | 0.04106 | 0.0 | 0.23 Output | 6.2337e-05 | 6.2337e-05 | 6.2337e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.81 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: 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 17.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 4.900 ns/day, 4.898 hours/ns, 56.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.428 | 17.428 | 17.428 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.23 Output | 6.181e-05 | 6.181e-05 | 6.181e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.81 Other | | 0.02101 | | | 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 17.7975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.188 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 | 17.587 | 17.587 | 17.587 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04174 | 0.04174 | 0.04174 | 0.0 | 0.23 Output | 6.2987e-05 | 6.2987e-05 | 6.2987e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.82 Other | | 0.02206 | | | 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 17.7923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.856 ns/day, 4.942 hours/ns, 56.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.581 | 17.581 | 17.581 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041712 | 0.041712 | 0.041712 | 0.0 | 0.23 Output | 7.0335e-05 | 7.0335e-05 | 7.0335e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.83 Other | | 0.022 | | | 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 17.5952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.39 | 17.39 | 17.39 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041096 | 0.041096 | 0.041096 | 0.0 | 0.23 Output | 6.1703e-05 | 6.1703e-05 | 6.1703e-05 | 0.0 | 0.00 Modify | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.81 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: 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 19.2488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045065 | 0.045065 | 0.045065 | 0.0 | 0.23 Output | 0.00025465 | 0.00025465 | 0.00025465 | 0.0 | 0.00 Modify | 0.15836 | 0.15836 | 0.15836 | 0.0 | 0.82 Other | | 0.02357 | | | 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 17.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.516 | 17.516 | 17.516 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041245 | 0.041245 | 0.041245 | 0.0 | 0.23 Output | 6.1259e-05 | 6.1259e-05 | 6.1259e-05 | 0.0 | 0.00 Modify | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.82 Other | | 0.02201 | | | 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 17.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041455 | 0.041455 | 0.041455 | 0.0 | 0.23 Output | 7.3895e-05 | 7.3895e-05 | 7.3895e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.82 Other | | 0.02166 | | | 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 17.6884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 0.23 Output | 6.229e-05 | 6.229e-05 | 6.229e-05 | 0.0 | 0.00 Modify | 0.14283 | 0.14283 | 0.14283 | 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 17.7834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.574 | 17.574 | 17.574 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041612 | 0.041612 | 0.041612 | 0.0 | 0.23 Output | 8.2565e-05 | 8.2565e-05 | 8.2565e-05 | 0.0 | 0.00 Modify | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.82 Other | | 0.02168 | | | 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 17.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.883 ns/day, 4.915 hours/ns, 56.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.487 | 17.487 | 17.487 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.23 Output | 9.3737e-05 | 9.3737e-05 | 9.3737e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 0.81 Other | | 0.02144 | | | 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 17.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.890 ns/day, 4.908 hours/ns, 56.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.464 | 17.464 | 17.464 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041075 | 0.041075 | 0.041075 | 0.0 | 0.23 Output | 8.0045e-05 | 8.0045e-05 | 8.0045e-05 | 0.0 | 0.00 Modify | 0.144 | 0.144 | 0.144 | 0.0 | 0.81 Other | | 0.02118 | | | 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 17.7774 on 1 procs for 1000 steps with 2000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.251 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 | 17.568 | 17.568 | 17.568 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041782 | 0.041782 | 0.041782 | 0.0 | 0.24 Output | 6.1036e-05 | 6.1036e-05 | 6.1036e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.82 Other | | 0.02153 | | | 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 17.7334 on 1 procs for 1000 steps with 2000 atoms Performance: 4.872 ns/day, 4.926 hours/ns, 56.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.526 | 17.526 | 17.526 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041101 | 0.041101 | 0.041101 | 0.0 | 0.23 Output | 8.0809e-05 | 8.0809e-05 | 8.0809e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.82 Other | | 0.02142 | | | 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 17.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.57 | 17.57 | 17.57 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.23 Output | 7.3889e-05 | 7.3889e-05 | 7.3889e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.82 Other | | 0.02144 | | | 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 17.7491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.54 | 17.54 | 17.54 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041534 | 0.041534 | 0.041534 | 0.0 | 0.23 Output | 6.2181e-05 | 6.2181e-05 | 6.2181e-05 | 0.0 | 0.00 Modify | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.82 Other | | 0.02171 | | | 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 17.7574 on 1 procs for 1000 steps with 2000 atoms Performance: 4.866 ns/day, 4.933 hours/ns, 56.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041424 | 0.041424 | 0.041424 | 0.0 | 0.23 Output | 9.4907e-05 | 9.4907e-05 | 9.4907e-05 | 0.0 | 0.00 Modify | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.82 Other | | 0.02158 | | | 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 17.7322 on 1 procs for 1000 steps with 2000 atoms Performance: 4.872 ns/day, 4.926 hours/ns, 56.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.523 | 17.523 | 17.523 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041361 | 0.041361 | 0.041361 | 0.0 | 0.23 Output | 6.0368e-05 | 6.0368e-05 | 6.0368e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.82 Other | | 0.02182 | | | 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 17.672 on 1 procs for 1000 steps with 2000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041326 | 0.041326 | 0.041326 | 0.0 | 0.23 Output | 6.2206e-05 | 6.2206e-05 | 6.2206e-05 | 0.0 | 0.00 Modify | 0.14313 | 0.14313 | 0.14313 | 0.0 | 0.81 Other | | 0.02124 | | | 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 17.6512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041114 | 0.041114 | 0.041114 | 0.0 | 0.23 Output | 8.2984e-05 | 8.2984e-05 | 8.2984e-05 | 0.0 | 0.00 Modify | 0.1434 | 0.1434 | 0.1434 | 0.0 | 0.81 Other | | 0.02113 | | | 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 17.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.941 hours/ns, 56.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 0.23 Output | 6.2106e-05 | 6.2106e-05 | 6.2106e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.82 Other | | 0.02148 | | | 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 19.6622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.433 | 19.433 | 19.433 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045796 | 0.045796 | 0.045796 | 0.0 | 0.23 Output | 6.1131e-05 | 6.1131e-05 | 6.1131e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.81 Other | | 0.0235 | | | 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 17.7068 on 1 procs for 1000 steps with 2000 atoms Performance: 4.879 ns/day, 4.919 hours/ns, 56.476 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 | 17.501 | 17.501 | 17.501 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.23 Output | 7.3191e-05 | 7.3191e-05 | 7.3191e-05 | 0.0 | 0.00 Modify | 0.14363 | 0.14363 | 0.14363 | 0.0 | 0.81 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: 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 22.8373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.788 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 | 22.57 | 22.57 | 22.57 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053427 | 0.053427 | 0.053427 | 0.0 | 0.23 Output | 0.00010687 | 0.00010687 | 0.00010687 | 0.0 | 0.00 Modify | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.82 Other | | 0.02739 | | | 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 36.5759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084881 | 0.084881 | 0.084881 | 0.0 | 0.23 Output | 0.00015853 | 0.00015853 | 0.00015853 | 0.0 | 0.00 Modify | 0.29668 | 0.29668 | 0.29668 | 0.0 | 0.81 Other | | 0.04387 | | | 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 33.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.048 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 | 32.892 | 32.892 | 32.892 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077697 | 0.077697 | 0.077697 | 0.0 | 0.23 Output | 0.00010336 | 0.00010336 | 0.00010336 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 0.81 Other | | 0.03949 | | | 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 35.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.304 | 35.304 | 35.304 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082971 | 0.082971 | 0.082971 | 0.0 | 0.23 Output | 0.00013714 | 0.00013714 | 0.00013714 | 0.0 | 0.00 Modify | 0.29083 | 0.29083 | 0.29083 | 0.0 | 0.81 Other | | 0.04321 | | | 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 34.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.477 hours/ns, 29.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.72 | 33.72 | 33.72 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079156 | 0.079156 | 0.079156 | 0.0 | 0.23 Output | 0.00022414 | 0.00022414 | 0.00022414 | 0.0 | 0.00 Modify | 0.27802 | 0.27802 | 0.27802 | 0.0 | 0.81 Other | | 0.04078 | | | 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 22.9156 on 1 procs for 1000 steps with 2000 atoms Performance: 3.770 ns/day, 6.365 hours/ns, 43.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.646 | 22.646 | 22.646 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053539 | 0.053539 | 0.053539 | 0.0 | 0.23 Output | 0.00028292 | 0.00028292 | 0.00028292 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.82 Other | | 0.02829 | | | 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 36.546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.121 | 36.121 | 36.121 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085193 | 0.085193 | 0.085193 | 0.0 | 0.23 Output | 0.00013523 | 0.00013523 | 0.00013523 | 0.0 | 0.00 Modify | 0.29663 | 0.29663 | 0.29663 | 0.0 | 0.81 Other | | 0.04354 | | | 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 36.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.095 | 36.095 | 36.095 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084865 | 0.084865 | 0.084865 | 0.0 | 0.23 Output | 0.00013933 | 0.00013933 | 0.00013933 | 0.0 | 0.00 Modify | 0.29644 | 0.29644 | 0.29644 | 0.0 | 0.81 Other | | 0.04333 | | | 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 25.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058562 | 0.058562 | 0.058562 | 0.0 | 0.23 Output | 7.3689e-05 | 7.3689e-05 | 7.3689e-05 | 0.0 | 0.00 Modify | 0.2056 | 0.2056 | 0.2056 | 0.0 | 0.82 Other | | 0.03067 | | | 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 33.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.355 hours/ns, 29.692 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.286 | 33.286 | 33.286 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07833 | 0.07833 | 0.07833 | 0.0 | 0.23 Output | 0.00013391 | 0.00013391 | 0.00013391 | 0.0 | 0.00 Modify | 0.2742 | 0.2742 | 0.2742 | 0.0 | 0.81 Other | | 0.04079 | | | 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 18.4468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.227 | 18.227 | 18.227 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 0.24 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.83 Other | | 0.02299 | | | 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 36.5887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.164 hours/ns, 27.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.163 | 36.163 | 36.163 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084664 | 0.084664 | 0.084664 | 0.0 | 0.23 Output | 0.00013491 | 0.00013491 | 0.00013491 | 0.0 | 0.00 Modify | 0.29721 | 0.29721 | 0.29721 | 0.0 | 0.81 Other | | 0.04376 | | | 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 36.6057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.18 | 36.18 | 36.18 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084495 | 0.084495 | 0.084495 | 0.0 | 0.23 Output | 0.00013194 | 0.00013194 | 0.00013194 | 0.0 | 0.00 Modify | 0.297 | 0.297 | 0.297 | 0.0 | 0.81 Other | | 0.04394 | | | 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 36.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.121 | 36.121 | 36.121 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084895 | 0.084895 | 0.084895 | 0.0 | 0.23 Output | 0.00013562 | 0.00013562 | 0.00013562 | 0.0 | 0.00 Modify | 0.29649 | 0.29649 | 0.29649 | 0.0 | 0.81 Other | | 0.04367 | | | 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 36.496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.138 hours/ns, 27.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.071 | 36.071 | 36.071 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085059 | 0.085059 | 0.085059 | 0.0 | 0.23 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.29596 | 0.29596 | 0.29596 | 0.0 | 0.81 Other | | 0.04342 | | | 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 32.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.101 hours/ns, 30.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.38 | 32.38 | 32.38 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076343 | 0.076343 | 0.076343 | 0.0 | 0.23 Output | 9.6599e-05 | 9.6599e-05 | 9.6599e-05 | 0.0 | 0.00 Modify | 0.26618 | 0.26618 | 0.26618 | 0.0 | 0.81 Other | | 0.03917 | | | 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 17.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.726 | 17.726 | 17.726 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042269 | 0.042269 | 0.042269 | 0.0 | 0.24 Output | 6.3459e-05 | 6.3459e-05 | 6.3459e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.83 Other | | 0.02224 | | | 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 17.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040906 | 0.040906 | 0.040906 | 0.0 | 0.23 Output | 6.4088e-05 | 6.4088e-05 | 6.4088e-05 | 0.0 | 0.00 Modify | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.81 Other | | 0.02136 | | | 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 36.4881 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.066 | 36.066 | 36.066 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084573 | 0.084573 | 0.084573 | 0.0 | 0.23 Output | 0.00014623 | 0.00014623 | 0.00014623 | 0.0 | 0.00 Modify | 0.29442 | 0.29442 | 0.29442 | 0.0 | 0.81 Other | | 0.04323 | | | 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 36.6195 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.172 hours/ns, 27.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.196 | 36.196 | 36.196 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084385 | 0.084385 | 0.084385 | 0.0 | 0.23 Output | 0.00010929 | 0.00010929 | 0.00010929 | 0.0 | 0.00 Modify | 0.29538 | 0.29538 | 0.29538 | 0.0 | 0.81 Other | | 0.04344 | | | 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 36.5119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.089 | 36.089 | 36.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084306 | 0.084306 | 0.084306 | 0.0 | 0.23 Output | 0.00010677 | 0.00010677 | 0.00010677 | 0.0 | 0.00 Modify | 0.29545 | 0.29545 | 0.29545 | 0.0 | 0.81 Other | | 0.04312 | | | 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 31.3487 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.899 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 | 30.981 | 30.981 | 30.981 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073097 | 0.073097 | 0.073097 | 0.0 | 0.23 Output | 0.00021955 | 0.00021955 | 0.00021955 | 0.0 | 0.00 Modify | 0.25599 | 0.25599 | 0.25599 | 0.0 | 0.82 Other | | 0.03853 | | | 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 17.5892 on 1 procs for 1000 steps with 2000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.23 Output | 6.2028e-05 | 6.2028e-05 | 6.2028e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.81 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: 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 17.6098 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 | 17.405 | 17.405 | 17.405 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 0.23 Output | 6.2634e-05 | 6.2634e-05 | 6.2634e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.81 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: 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 34.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.464 hours/ns, 29.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.675 | 33.675 | 33.675 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078743 | 0.078743 | 0.078743 | 0.0 | 0.23 Output | 0.00013313 | 0.00013313 | 0.00013313 | 0.0 | 0.00 Modify | 0.27579 | 0.27579 | 0.27579 | 0.0 | 0.81 Other | | 0.04062 | | | 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 36.6394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.216 | 36.216 | 36.216 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085065 | 0.085065 | 0.085065 | 0.0 | 0.23 Output | 0.00013414 | 0.00013414 | 0.00013414 | 0.0 | 0.00 Modify | 0.2954 | 0.2954 | 0.2954 | 0.0 | 0.81 Other | | 0.04324 | | | 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 36.5422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.119 | 36.119 | 36.119 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084362 | 0.084362 | 0.084362 | 0.0 | 0.23 Output | 0.00013398 | 0.00013398 | 0.00013398 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.81 Other | | 0.04376 | | | 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 36.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.164 hours/ns, 27.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.166 | 36.166 | 36.166 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084394 | 0.084394 | 0.084394 | 0.0 | 0.23 Output | 0.00013606 | 0.00013606 | 0.00013606 | 0.0 | 0.00 Modify | 0.29506 | 0.29506 | 0.29506 | 0.0 | 0.81 Other | | 0.04342 | | | 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 36.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.144 | 36.144 | 36.144 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084283 | 0.084283 | 0.084283 | 0.0 | 0.23 Output | 0.00015113 | 0.00015113 | 0.00015113 | 0.0 | 0.00 Modify | 0.29503 | 0.29503 | 0.29503 | 0.0 | 0.81 Other | | 0.04336 | | | 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 36.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.094 | 36.094 | 36.094 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085136 | 0.085136 | 0.085136 | 0.0 | 0.23 Output | 0.00011231 | 0.00011231 | 0.00011231 | 0.0 | 0.00 Modify | 0.295 | 0.295 | 0.295 | 0.0 | 0.81 Other | | 0.04342 | | | 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 36.4897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.067 | 36.067 | 36.067 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084714 | 0.084714 | 0.084714 | 0.0 | 0.23 Output | 0.00010022 | 0.00010022 | 0.00010022 | 0.0 | 0.00 Modify | 0.29493 | 0.29493 | 0.29493 | 0.0 | 0.81 Other | | 0.04326 | | | 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 36.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084857 | 0.084857 | 0.084857 | 0.0 | 0.23 Output | 9.9291e-05 | 9.9291e-05 | 9.9291e-05 | 0.0 | 0.00 Modify | 0.29487 | 0.29487 | 0.29487 | 0.0 | 0.81 Other | | 0.04311 | | | 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 36.5293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.107 | 36.107 | 36.107 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084006 | 0.084006 | 0.084006 | 0.0 | 0.23 Output | 0.00013417 | 0.00013417 | 0.00013417 | 0.0 | 0.00 Modify | 0.29488 | 0.29488 | 0.29488 | 0.0 | 0.81 Other | | 0.04316 | | | 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 36.4749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.053 | 36.053 | 36.053 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084032 | 0.084032 | 0.084032 | 0.0 | 0.23 Output | 0.0001027 | 0.0001027 | 0.0001027 | 0.0 | 0.00 Modify | 0.2949 | 0.2949 | 0.2949 | 0.0 | 0.81 Other | | 0.04319 | | | 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 36.5545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.131 | 36.131 | 36.131 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085036 | 0.085036 | 0.085036 | 0.0 | 0.23 Output | 9.9886e-05 | 9.9886e-05 | 9.9886e-05 | 0.0 | 0.00 Modify | 0.29522 | 0.29522 | 0.29522 | 0.0 | 0.81 Other | | 0.04343 | | | 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 36.5461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.122 | 36.122 | 36.122 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084777 | 0.084777 | 0.084777 | 0.0 | 0.23 Output | 0.00013187 | 0.00013187 | 0.00013187 | 0.0 | 0.00 Modify | 0.29558 | 0.29558 | 0.29558 | 0.0 | 0.81 Other | | 0.04335 | | | 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 36.5202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.096 | 36.096 | 36.096 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084959 | 0.084959 | 0.084959 | 0.0 | 0.23 Output | 0.00010065 | 0.00010065 | 0.00010065 | 0.0 | 0.00 Modify | 0.29527 | 0.29527 | 0.29527 | 0.0 | 0.81 Other | | 0.04348 | | | 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 35.3019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.806 hours/ns, 28.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.893 | 34.893 | 34.893 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081976 | 0.081976 | 0.081976 | 0.0 | 0.23 Output | 6.4557e-05 | 6.4557e-05 | 6.4557e-05 | 0.0 | 0.00 Modify | 0.28554 | 0.28554 | 0.28554 | 0.0 | 0.81 Other | | 0.0417 | | | 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 17.6033 on 1 procs for 1000 steps with 2000 atoms Performance: 4.908 ns/day, 4.890 hours/ns, 56.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.399 | 17.399 | 17.399 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 0.23 Output | 6.3516e-05 | 6.3516e-05 | 6.3516e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.81 Other | | 0.0211 | | | 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 27.3121 on 1 procs for 1000 steps with 2000 atoms Performance: 3.163 ns/day, 7.587 hours/ns, 36.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.996 | 26.996 | 26.996 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062967 | 0.062967 | 0.062967 | 0.0 | 0.23 Output | 0.00013315 | 0.00013315 | 0.00013315 | 0.0 | 0.00 Modify | 0.22061 | 0.22061 | 0.22061 | 0.0 | 0.81 Other | | 0.03257 | | | 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 36.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.131 | 36.131 | 36.131 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085216 | 0.085216 | 0.085216 | 0.0 | 0.23 Output | 0.00010749 | 0.00010749 | 0.00010749 | 0.0 | 0.00 Modify | 0.29508 | 0.29508 | 0.29508 | 0.0 | 0.81 Other | | 0.04325 | | | 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 31.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 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 | 30.853 | 30.853 | 30.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072481 | 0.072481 | 0.072481 | 0.0 | 0.23 Output | 7.9743e-05 | 7.9743e-05 | 7.9743e-05 | 0.0 | 0.00 Modify | 0.25286 | 0.25286 | 0.25286 | 0.0 | 0.81 Other | | 0.03727 | | | 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 36.3939 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.971 | 35.971 | 35.971 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084655 | 0.084655 | 0.084655 | 0.0 | 0.23 Output | 0.00013112 | 0.00013112 | 0.00013112 | 0.0 | 0.00 Modify | 0.29516 | 0.29516 | 0.29516 | 0.0 | 0.81 Other | | 0.04329 | | | 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 36.575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.152 | 36.152 | 36.152 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084605 | 0.084605 | 0.084605 | 0.0 | 0.23 Output | 0.00032642 | 0.00032642 | 0.00032642 | 0.0 | 0.00 Modify | 0.29489 | 0.29489 | 0.29489 | 0.0 | 0.81 Other | | 0.04289 | | | 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 36.5665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.142 | 36.142 | 36.142 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085093 | 0.085093 | 0.085093 | 0.0 | 0.23 Output | 0.00013787 | 0.00013787 | 0.00013787 | 0.0 | 0.00 Modify | 0.29559 | 0.29559 | 0.29559 | 0.0 | 0.81 Other | | 0.04319 | | | 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 36.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085141 | 0.085141 | 0.085141 | 0.0 | 0.23 Output | 0.00022543 | 0.00022543 | 0.00022543 | 0.0 | 0.00 Modify | 0.29508 | 0.29508 | 0.29508 | 0.0 | 0.81 Other | | 0.04351 | | | 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 36.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085486 | 0.085486 | 0.085486 | 0.0 | 0.23 Output | 0.00014113 | 0.00014113 | 0.00014113 | 0.0 | 0.00 Modify | 0.29443 | 0.29443 | 0.29443 | 0.0 | 0.81 Other | | 0.0436 | | | 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 36.512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.089 | 36.089 | 36.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 0.23 Output | 0.00010338 | 0.00010338 | 0.00010338 | 0.0 | 0.00 Modify | 0.29508 | 0.29508 | 0.29508 | 0.0 | 0.81 Other | | 0.04317 | | | 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 36.5372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.369 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 | 36.114 | 36.114 | 36.114 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085061 | 0.085061 | 0.085061 | 0.0 | 0.23 Output | 0.00013704 | 0.00013704 | 0.00013704 | 0.0 | 0.00 Modify | 0.2946 | 0.2946 | 0.2946 | 0.0 | 0.81 Other | | 0.04331 | | | 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 36.5422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.12 | 36.12 | 36.12 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084371 | 0.084371 | 0.084371 | 0.0 | 0.23 Output | 0.00013489 | 0.00013489 | 0.00013489 | 0.0 | 0.00 Modify | 0.29478 | 0.29478 | 0.29478 | 0.0 | 0.81 Other | | 0.04286 | | | 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 36.5167 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.093 | 36.093 | 36.093 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085001 | 0.085001 | 0.085001 | 0.0 | 0.23 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.81 Other | | 0.0433 | | | 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 36.5246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.146 hours/ns, 27.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.102 | 36.102 | 36.102 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084588 | 0.084588 | 0.084588 | 0.0 | 0.23 Output | 0.00010245 | 0.00010245 | 0.00010245 | 0.0 | 0.00 Modify | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.81 Other | | 0.04307 | | | 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 36.5758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.151 | 36.151 | 36.151 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085336 | 0.085336 | 0.085336 | 0.0 | 0.23 Output | 0.00011877 | 0.00011877 | 0.00011877 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 0.81 Other | | 0.0436 | | | 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 36.542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085085 | 0.085085 | 0.085085 | 0.0 | 0.23 Output | 0.00013974 | 0.00013974 | 0.00013974 | 0.0 | 0.00 Modify | 0.29487 | 0.29487 | 0.29487 | 0.0 | 0.81 Other | | 0.04355 | | | 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 36.5306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.108 | 36.108 | 36.108 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084907 | 0.084907 | 0.084907 | 0.0 | 0.23 Output | 0.00011941 | 0.00011941 | 0.00011941 | 0.0 | 0.00 Modify | 0.29468 | 0.29468 | 0.29468 | 0.0 | 0.81 Other | | 0.04311 | | | 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 36.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08493 | 0.08493 | 0.08493 | 0.0 | 0.23 Output | 0.00010237 | 0.00010237 | 0.00010237 | 0.0 | 0.00 Modify | 0.29504 | 0.29504 | 0.29504 | 0.0 | 0.81 Other | | 0.04278 | | | 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 36.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.082 hours/ns, 27.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.875 | 35.875 | 35.875 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084094 | 0.084094 | 0.084094 | 0.0 | 0.23 Output | 0.00014081 | 0.00014081 | 0.00014081 | 0.0 | 0.00 Modify | 0.29308 | 0.29308 | 0.29308 | 0.0 | 0.81 Other | | 0.04335 | | | 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 32.2727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 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 | 31.898 | 31.898 | 31.898 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075078 | 0.075078 | 0.075078 | 0.0 | 0.23 Output | 7.7132e-05 | 7.7132e-05 | 7.7132e-05 | 0.0 | 0.00 Modify | 0.26156 | 0.26156 | 0.26156 | 0.0 | 0.81 Other | | 0.03823 | | | 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 36.502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.078 | 36.078 | 36.078 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084614 | 0.084614 | 0.084614 | 0.0 | 0.23 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 0.81 Other | | 0.04374 | | | 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 36.5161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.093 | 36.093 | 36.093 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085017 | 0.085017 | 0.085017 | 0.0 | 0.23 Output | 0.00013559 | 0.00013559 | 0.00013559 | 0.0 | 0.00 Modify | 0.29484 | 0.29484 | 0.29484 | 0.0 | 0.81 Other | | 0.04318 | | | 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 36.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.141 hours/ns, 27.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.086 | 36.086 | 36.086 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084945 | 0.084945 | 0.084945 | 0.0 | 0.23 Output | 0.00012077 | 0.00012077 | 0.00012077 | 0.0 | 0.00 Modify | 0.29458 | 0.29458 | 0.29458 | 0.0 | 0.81 Other | | 0.04313 | | | 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 36.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.12 | 36.12 | 36.12 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084981 | 0.084981 | 0.084981 | 0.0 | 0.23 Output | 0.00013962 | 0.00013962 | 0.00013962 | 0.0 | 0.00 Modify | 0.29464 | 0.29464 | 0.29464 | 0.0 | 0.81 Other | | 0.04335 | | | 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 36.5428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.12 | 36.12 | 36.12 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084532 | 0.084532 | 0.084532 | 0.0 | 0.23 Output | 0.00013464 | 0.00013464 | 0.00013464 | 0.0 | 0.00 Modify | 0.29521 | 0.29521 | 0.29521 | 0.0 | 0.81 Other | | 0.04329 | | | 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 36.597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.173 | 36.173 | 36.173 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084662 | 0.084662 | 0.084662 | 0.0 | 0.23 Output | 0.00010469 | 0.00010469 | 0.00010469 | 0.0 | 0.00 Modify | 0.29562 | 0.29562 | 0.29562 | 0.0 | 0.81 Other | | 0.04347 | | | 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 36.5335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.11 | 36.11 | 36.11 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085458 | 0.085458 | 0.085458 | 0.0 | 0.23 Output | 0.00010325 | 0.00010325 | 0.00010325 | 0.0 | 0.00 Modify | 0.29489 | 0.29489 | 0.29489 | 0.0 | 0.81 Other | | 0.04331 | | | 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 36.4424 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.019 | 36.019 | 36.019 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085287 | 0.085287 | 0.085287 | 0.0 | 0.23 Output | 0.00010174 | 0.00010174 | 0.00010174 | 0.0 | 0.00 Modify | 0.29512 | 0.29512 | 0.29512 | 0.0 | 0.81 Other | | 0.04313 | | | 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 36.5626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.139 | 36.139 | 36.139 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084864 | 0.084864 | 0.084864 | 0.0 | 0.23 Output | 0.00013586 | 0.00013586 | 0.00013586 | 0.0 | 0.00 Modify | 0.29522 | 0.29522 | 0.29522 | 0.0 | 0.81 Other | | 0.04324 | | | 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 36.5451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.122 | 36.122 | 36.122 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084837 | 0.084837 | 0.084837 | 0.0 | 0.23 Output | 0.00010322 | 0.00010322 | 0.00010322 | 0.0 | 0.00 Modify | 0.29527 | 0.29527 | 0.29527 | 0.0 | 0.81 Other | | 0.04311 | | | 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 36.56 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.137 | 36.137 | 36.137 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084483 | 0.084483 | 0.084483 | 0.0 | 0.23 Output | 0.00010501 | 0.00010501 | 0.00010501 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.81 Other | | 0.04297 | | | 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 36.6011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.167 hours/ns, 27.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.177 | 36.177 | 36.177 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085464 | 0.085464 | 0.085464 | 0.0 | 0.23 Output | 0.00013678 | 0.00013678 | 0.00013678 | 0.0 | 0.00 Modify | 0.29539 | 0.29539 | 0.29539 | 0.0 | 0.81 Other | | 0.04332 | | | 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 36.5157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.093 | 36.093 | 36.093 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084857 | 0.084857 | 0.084857 | 0.0 | 0.23 Output | 0.00011434 | 0.00011434 | 0.00011434 | 0.0 | 0.00 Modify | 0.29514 | 0.29514 | 0.29514 | 0.0 | 0.81 Other | | 0.04286 | | | 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 36.542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084794 | 0.084794 | 0.084794 | 0.0 | 0.23 Output | 0.00010366 | 0.00010366 | 0.00010366 | 0.0 | 0.00 Modify | 0.29576 | 0.29576 | 0.29576 | 0.0 | 0.81 Other | | 0.04332 | | | 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 36.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.126 | 36.126 | 36.126 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084806 | 0.084806 | 0.084806 | 0.0 | 0.23 Output | 0.00013616 | 0.00013616 | 0.00013616 | 0.0 | 0.00 Modify | 0.29574 | 0.29574 | 0.29574 | 0.0 | 0.81 Other | | 0.04328 | | | 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 36.5729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084264 | 0.084264 | 0.084264 | 0.0 | 0.23 Output | 0.00010411 | 0.00010411 | 0.00010411 | 0.0 | 0.00 Modify | 0.2952 | 0.2952 | 0.2952 | 0.0 | 0.81 Other | | 0.04305 | | | 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 36.4967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.138 hours/ns, 27.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.073 | 36.073 | 36.073 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085613 | 0.085613 | 0.085613 | 0.0 | 0.23 Output | 0.00010432 | 0.00010432 | 0.00010432 | 0.0 | 0.00 Modify | 0.29503 | 0.29503 | 0.29503 | 0.0 | 0.81 Other | | 0.04336 | | | 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 36.578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.161 hours/ns, 27.339 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 | 36.155 | 36.155 | 36.155 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084508 | 0.084508 | 0.084508 | 0.0 | 0.23 Output | 0.00013415 | 0.00013415 | 0.00013415 | 0.0 | 0.00 Modify | 0.29546 | 0.29546 | 0.29546 | 0.0 | 0.81 Other | | 0.04296 | | | 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 36.5495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.126 | 36.126 | 36.126 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084671 | 0.084671 | 0.084671 | 0.0 | 0.23 Output | 0.00010524 | 0.00010524 | 0.00010524 | 0.0 | 0.00 Modify | 0.29527 | 0.29527 | 0.29527 | 0.0 | 0.81 Other | | 0.04299 | | | 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 36.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.132 | 36.132 | 36.132 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084811 | 0.084811 | 0.084811 | 0.0 | 0.23 Output | 0.00010612 | 0.00010612 | 0.00010612 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 0.81 Other | | 0.04329 | | | 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 36.5206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.098 | 36.098 | 36.098 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084396 | 0.084396 | 0.084396 | 0.0 | 0.23 Output | 0.00011262 | 0.00011262 | 0.00011262 | 0.0 | 0.00 Modify | 0.29536 | 0.29536 | 0.29536 | 0.0 | 0.81 Other | | 0.04315 | | | 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 36.5551 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.132 | 36.132 | 36.132 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084974 | 0.084974 | 0.084974 | 0.0 | 0.23 Output | 0.00013625 | 0.00013625 | 0.00013625 | 0.0 | 0.00 Modify | 0.29541 | 0.29541 | 0.29541 | 0.0 | 0.81 Other | | 0.04293 | | | 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 36.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.175 | 36.175 | 36.175 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085017 | 0.085017 | 0.085017 | 0.0 | 0.23 Output | 0.00010299 | 0.00010299 | 0.00010299 | 0.0 | 0.00 Modify | 0.29512 | 0.29512 | 0.29512 | 0.0 | 0.81 Other | | 0.04292 | | | 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 36.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.163 hours/ns, 27.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.166 | 36.166 | 36.166 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084798 | 0.084798 | 0.084798 | 0.0 | 0.23 Output | 0.00010384 | 0.00010384 | 0.00010384 | 0.0 | 0.00 Modify | 0.29507 | 0.29507 | 0.29507 | 0.0 | 0.81 Other | | 0.0427 | | | 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 36.479 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.133 hours/ns, 27.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.056 | 36.056 | 36.056 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084846 | 0.084846 | 0.084846 | 0.0 | 0.23 Output | 0.00013681 | 0.00013681 | 0.00013681 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 0.81 Other | | 0.04288 | | | 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 21.6714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.987 ns/day, 6.020 hours/ns, 46.144 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 | 21.419 | 21.419 | 21.419 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050508 | 0.050508 | 0.050508 | 0.0 | 0.23 Output | 0.00010389 | 0.00010389 | 0.00010389 | 0.0 | 0.00 Modify | 0.17568 | 0.17568 | 0.17568 | 0.0 | 0.81 Other | | 0.02613 | | | 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 36.472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.131 hours/ns, 27.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.049 | 36.049 | 36.049 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084596 | 0.084596 | 0.084596 | 0.0 | 0.23 Output | 0.00010531 | 0.00010531 | 0.00010531 | 0.0 | 0.00 Modify | 0.29515 | 0.29515 | 0.29515 | 0.0 | 0.81 Other | | 0.04343 | | | 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 36.4884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.065 | 36.065 | 36.065 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084884 | 0.084884 | 0.084884 | 0.0 | 0.23 Output | 0.00010401 | 0.00010401 | 0.00010401 | 0.0 | 0.00 Modify | 0.29518 | 0.29518 | 0.29518 | 0.0 | 0.81 Other | | 0.04286 | | | 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 36.5757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.153 | 36.153 | 36.153 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084454 | 0.084454 | 0.084454 | 0.0 | 0.23 Output | 0.00015889 | 0.00015889 | 0.00015889 | 0.0 | 0.00 Modify | 0.29508 | 0.29508 | 0.29508 | 0.0 | 0.81 Other | | 0.04297 | | | 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 36.491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.067 | 36.067 | 36.067 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084924 | 0.084924 | 0.084924 | 0.0 | 0.23 Output | 0.00010507 | 0.00010507 | 0.00010507 | 0.0 | 0.00 Modify | 0.2956 | 0.2956 | 0.2956 | 0.0 | 0.81 Other | | 0.04337 | | | 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 36.5304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.107 | 36.107 | 36.107 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084987 | 0.084987 | 0.084987 | 0.0 | 0.23 Output | 0.00010265 | 0.00010265 | 0.00010265 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 0.81 Other | | 0.04344 | | | 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 36.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.133 | 36.133 | 36.133 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0847 | 0.0847 | 0.0847 | 0.0 | 0.23 Output | 0.00013691 | 0.00013691 | 0.00013691 | 0.0 | 0.00 Modify | 0.29504 | 0.29504 | 0.29504 | 0.0 | 0.81 Other | | 0.04352 | | | 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 36.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.146 | 36.146 | 36.146 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085359 | 0.085359 | 0.085359 | 0.0 | 0.23 Output | 0.00011612 | 0.00011612 | 0.00011612 | 0.0 | 0.00 Modify | 0.29543 | 0.29543 | 0.29543 | 0.0 | 0.81 Other | | 0.04319 | | | 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 36.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.164 hours/ns, 27.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.165 | 36.165 | 36.165 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085215 | 0.085215 | 0.085215 | 0.0 | 0.23 Output | 0.00010503 | 0.00010503 | 0.00010503 | 0.0 | 0.00 Modify | 0.29545 | 0.29545 | 0.29545 | 0.0 | 0.81 Other | | 0.04331 | | | 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