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_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43763.0530881035 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_306597220004_000#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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17598.129 -17598.129 -17760 -17760 313.15 313.15 43763.053 43763.053 3950.7275 3950.7275 1000 -17421.222 -17421.222 -17593.126 -17593.126 332.56004 332.56004 44297.544 44297.544 843.24266 843.24266 Loop time of 235.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.337 hours/ns, 4.251 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 | 233.71 | 233.71 | 233.71 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33808 | 0.33808 | 0.33808 | 0.0 | 0.14 Output | 0.00031931 | 0.00031931 | 0.00031931 | 0.0 | 0.00 Modify | 1.0267 | 1.0267 | 1.0267 | 0.0 | 0.44 Other | | 0.1411 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895.0 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496000.0 ave 496000 max 496000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496000 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17421.222 -17421.222 -17593.126 -17593.126 332.56004 332.56004 44297.544 44297.544 843.24266 843.24266 2000 -17435.337 -17435.337 -17592.282 -17592.282 303.62029 303.62029 44290.712 44290.712 791.80453 791.80453 Loop time of 202.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.296 hours/ns, 4.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.51 | 201.51 | 201.51 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25278 | 0.25278 | 0.25278 | 0.0 | 0.12 Output | 0.0002124 | 0.0002124 | 0.0002124 | 0.0 | 0.00 Modify | 0.78968 | 0.78968 | 0.78968 | 0.0 | 0.39 Other | | 0.1165 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594.00 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498966.0 ave 498966 max 498966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498966 Ave neighs/atom = 124.74150 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) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17435.337 -17435.337 -17592.282 -17592.282 303.62029 303.62029 44290.712 44290.712 791.80453 791.80453 3000 -17431.335 -17431.335 -17588.813 -17588.813 304.65331 304.65331 44312.764 44312.764 314.44823 314.44823 Loop time of 187.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.129 hours/ns, 5.329 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 | 186.59 | 186.59 | 186.59 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23395 | 0.23395 | 0.23395 | 0.0 | 0.12 Output | 0.00025218 | 0.00025218 | 0.00025218 | 0.0 | 0.00 Modify | 0.72612 | 0.72612 | 0.72612 | 0.0 | 0.39 Other | | 0.1089 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9518.00 ave 9518 max 9518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499146.0 ave 499146 max 499146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499146 Ave neighs/atom = 124.78650 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) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17431.335 -17431.335 -17588.813 -17588.813 304.65331 304.65331 44312.764 44312.764 314.44823 314.44823 4000 -17431.944 -17431.944 -17592.313 -17592.313 310.2453 310.2453 44327.564 44327.564 -530.40032 -530.40032 Loop time of 179.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.742 hours/ns, 5.584 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 | 178.07 | 178.07 | 178.07 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.13 Output | 0.00021395 | 0.00021395 | 0.00021395 | 0.0 | 0.00 Modify | 0.66775 | 0.66775 | 0.66775 | 0.0 | 0.37 Other | | 0.1054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629.00 ave 9629 max 9629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499079.0 ave 499079 max 499079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499079 Ave neighs/atom = 124.76975 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) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17431.944 -17431.944 -17592.313 -17592.313 310.2453 310.2453 44327.564 44327.564 -530.40032 -530.40032 5000 -17433.394 -17433.394 -17592.682 -17592.682 308.152 308.152 44334.819 44334.819 -963.2224 -963.2224 Loop time of 182.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.645 hours/ns, 5.485 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 | 181.31 | 181.31 | 181.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22512 | 0.22512 | 0.22512 | 0.0 | 0.12 Output | 0.00017451 | 0.00017451 | 0.00017451 | 0.0 | 0.00 Modify | 0.68499 | 0.68499 | 0.68499 | 0.0 | 0.38 Other | | 0.105 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438.00 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498713.0 ave 498713 max 498713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498713 Ave neighs/atom = 124.67825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.706346737285, Press = -82.948900696408 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17433.394 -17433.394 -17592.682 -17592.682 308.152 308.152 44334.819 44334.819 -963.2224 -963.2224 6000 -17429.964 -17429.964 -17592.084 -17592.084 313.632 313.632 44368.121 44368.121 -2110.0876 -2110.0876 Loop time of 186.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.828 hours/ns, 5.360 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 | 185.54 | 185.54 | 185.54 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22999 | 0.22999 | 0.22999 | 0.0 | 0.12 Output | 0.00017379 | 0.00017379 | 0.00017379 | 0.0 | 0.00 Modify | 0.71062 | 0.71062 | 0.71062 | 0.0 | 0.38 Other | | 0.1049 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9541.00 ave 9541 max 9541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498665.0 ave 498665 max 498665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498665 Ave neighs/atom = 124.66625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.608421128224, Press = 25.4078222695951 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17429.964 -17429.964 -17592.084 -17592.084 313.632 313.632 44368.121 44368.121 -2110.0876 -2110.0876 7000 -17434.819 -17434.819 -17590.889 -17590.889 301.92652 301.92652 44335.904 44335.904 -950.10793 -950.10793 Loop time of 183.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.052 hours/ns, 5.441 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 | 182.75 | 182.75 | 182.75 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22303 | 0.22303 | 0.22303 | 0.0 | 0.12 Output | 0.00017704 | 0.00017704 | 0.00017704 | 0.0 | 0.00 Modify | 0.70583 | 0.70583 | 0.70583 | 0.0 | 0.38 Other | | 0.105 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9339.00 ave 9339 max 9339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498388.0 ave 498388 max 498388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498388 Ave neighs/atom = 124.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035691592491, Press = 33.7445220194125 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17434.819 -17434.819 -17590.889 -17590.889 301.92652 301.92652 44335.904 44335.904 -950.10793 -950.10793 8000 -17430.418 -17430.418 -17590.055 -17590.055 308.82739 308.82739 44299.792 44299.792 718.61316 718.61316 Loop time of 180.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.185 hours/ns, 5.535 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 | 179.64 | 179.64 | 179.64 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22481 | 0.22481 | 0.22481 | 0.0 | 0.12 Output | 0.00022035 | 0.00022035 | 0.00022035 | 0.0 | 0.00 Modify | 0.6985 | 0.6985 | 0.6985 | 0.0 | 0.39 Other | | 0.1051 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9504.00 ave 9504 max 9504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498688.0 ave 498688 max 498688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498688 Ave neighs/atom = 124.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900908484923, Press = 18.7725695680826 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17430.418 -17430.418 -17590.055 -17590.055 308.82739 308.82739 44299.792 44299.792 718.61316 718.61316 9000 -17436.592 -17436.592 -17598.288 -17598.288 312.81299 312.81299 44297.462 44297.462 -100.5773 -100.5773 Loop time of 184.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.150 hours/ns, 5.431 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 | 183.11 | 183.11 | 183.11 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.12 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.70433 | 0.70433 | 0.70433 | 0.0 | 0.38 Other | | 0.1052 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9341.00 ave 9341 max 9341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499054.0 ave 499054 max 499054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499054 Ave neighs/atom = 124.76350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.559182334058, Press = 11.5959218619849 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17411.757 -17411.757 -17583.882 -17583.882 332.98645 332.98645 44306.779 44306.779 1497.7139 1497.7139 10000 -17408.836 -17408.836 -17579.421 -17579.421 330.00767 330.00767 44347.489 44347.489 253.31574 253.31574 Loop time of 183.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.025 hours/ns, 5.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.65 | 182.65 | 182.65 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23054 | 0.23054 | 0.23054 | 0.0 | 0.13 Output | 0.00017565 | 0.00017565 | 0.00017565 | 0.0 | 0.00 Modify | 0.70438 | 0.70438 | 0.70438 | 0.0 | 0.38 Other | | 0.1044 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9510.00 ave 9510 max 9510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499455.0 ave 499455 max 499455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499455 Ave neighs/atom = 124.86375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.584906433088, Press = 4.55067586787042 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17408.836 -17408.836 -17579.421 -17579.421 330.00767 330.00767 44347.489 44347.489 253.31574 253.31574 11000 -17411.015 -17411.015 -17582.046 -17582.046 330.87157 330.87157 44346.602 44346.602 -41.093293 -41.093293 Loop time of 177.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.228 hours/ns, 5.643 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 | 176.19 | 176.19 | 176.19 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22311 | 0.22311 | 0.22311 | 0.0 | 0.13 Output | 0.00017464 | 0.00017464 | 0.00017464 | 0.0 | 0.00 Modify | 0.70002 | 0.70002 | 0.70002 | 0.0 | 0.40 Other | | 0.1035 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333.00 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499197.0 ave 499197 max 499197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499197 Ave neighs/atom = 124.79925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935742816243, Press = 6.92228552097194 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17411.015 -17411.015 -17582.046 -17582.046 330.87157 330.87157 44346.602 44346.602 -41.093293 -41.093293 12000 -17403.322 -17403.322 -17581.989 -17581.989 345.64285 345.64285 44343.908 44343.908 314.25956 314.25956 Loop time of 184.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.196 hours/ns, 5.426 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 | 183.27 | 183.27 | 183.27 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22734 | 0.22734 | 0.22734 | 0.0 | 0.12 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 0.70718 | 0.70718 | 0.70718 | 0.0 | 0.38 Other | | 0.1044 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449.00 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499033.0 ave 499033 max 499033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499033 Ave neighs/atom = 124.75825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143087519796, Press = 8.46527774780956 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17403.322 -17403.322 -17581.989 -17581.989 345.64285 345.64285 44343.908 44343.908 314.25956 314.25956 13000 -17413.166 -17413.166 -17584.023 -17584.023 330.53373 330.53373 44320.844 44320.844 863.01239 863.01239 Loop time of 187.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.013 hours/ns, 5.341 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 | 186.22 | 186.22 | 186.22 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22442 | 0.22442 | 0.22442 | 0.0 | 0.12 Output | 0.00017616 | 0.00017616 | 0.00017616 | 0.0 | 0.00 Modify | 0.70076 | 0.70076 | 0.70076 | 0.0 | 0.37 Other | | 0.1044 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356.00 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499228.0 ave 499228 max 499228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499228 Ave neighs/atom = 124.80700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284333413452, Press = -3.17406735200681 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17413.166 -17413.166 -17584.023 -17584.023 330.53373 330.53373 44320.844 44320.844 863.01239 863.01239 14000 -17411.195 -17411.195 -17584.313 -17584.313 334.90907 334.90907 44402.904 44402.904 -2428.1511 -2428.1511 Loop time of 176.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 48.938 hours/ns, 5.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.16 | 175.16 | 175.16 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22276 | 0.22276 | 0.22276 | 0.0 | 0.13 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.69382 | 0.69382 | 0.69382 | 0.0 | 0.39 Other | | 0.1035 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9445.00 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499074.0 ave 499074 max 499074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499074 Ave neighs/atom = 124.76850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064544975134, Press = 6.03402209475608 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17411.195 -17411.195 -17584.313 -17584.313 334.90907 334.90907 44402.904 44402.904 -2428.1511 -2428.1511 15000 -17412.973 -17412.973 -17585.944 -17585.944 334.62415 334.62415 44304.349 44304.349 1336.0254 1336.0254 Loop time of 178.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.511 hours/ns, 5.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.22 | 177.22 | 177.22 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22199 | 0.22199 | 0.22199 | 0.0 | 0.12 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.69614 | 0.69614 | 0.69614 | 0.0 | 0.39 Other | | 0.1036 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9340.00 ave 9340 max 9340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498407.0 ave 498407 max 498407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498407 Ave neighs/atom = 124.60175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01401480451, Press = 8.54153978994175 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17412.973 -17412.973 -17585.944 -17585.944 334.62415 334.62415 44304.349 44304.349 1336.0254 1336.0254 16000 -17407.864 -17407.864 -17582.609 -17582.609 338.05733 338.05733 44340.75 44340.75 286.17306 286.17306 Loop time of 184.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.256 hours/ns, 5.419 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 | 183.47 | 183.47 | 183.47 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2298 | 0.2298 | 0.2298 | 0.0 | 0.12 Output | 0.00027516 | 0.00027516 | 0.00027516 | 0.0 | 0.00 Modify | 0.71309 | 0.71309 | 0.71309 | 0.0 | 0.39 Other | | 0.1045 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9442.00 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499229.0 ave 499229 max 499229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499229 Ave neighs/atom = 124.80725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866499612446, Press = 2.5672402188856 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17407.864 -17407.864 -17582.609 -17582.609 338.05733 338.05733 44340.75 44340.75 286.17306 286.17306 17000 -17412.29 -17412.29 -17583.287 -17583.287 330.80601 330.80601 44353.89 44353.89 -420.45653 -420.45653 Loop time of 173.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.189 hours/ns, 5.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.47 | 172.47 | 172.47 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.13 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.68607 | 0.68607 | 0.68607 | 0.0 | 0.40 Other | | 0.1034 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499180.0 ave 499180 max 499180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499180 Ave neighs/atom = 124.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947170323343, Press = 2.26767232191063 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17412.29 -17412.29 -17583.287 -17583.287 330.80601 330.80601 44353.89 44353.89 -420.45653 -420.45653 18000 -17410.346 -17410.346 -17586.009 -17586.009 339.83292 339.83292 44358.179 44358.179 -777.74334 -777.74334 Loop time of 187.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.979 hours/ns, 5.344 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 | 186.08 | 186.08 | 186.08 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22729 | 0.22729 | 0.22729 | 0.0 | 0.12 Output | 0.0002214 | 0.0002214 | 0.0002214 | 0.0 | 0.00 Modify | 0.71053 | 0.71053 | 0.71053 | 0.0 | 0.38 Other | | 0.1047 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372.00 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498946.0 ave 498946 max 498946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498946 Ave neighs/atom = 124.73650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965740977068, Press = 4.49740084377502 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17410.346 -17410.346 -17586.009 -17586.009 339.83292 339.83292 44358.179 44358.179 -777.74334 -777.74334 19000 -17411.519 -17411.519 -17583.524 -17583.524 332.75612 332.75612 44329.084 44329.084 677.20226 677.20226 Loop time of 183.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.070 hours/ns, 5.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.81 | 182.81 | 182.81 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2323 | 0.2323 | 0.2323 | 0.0 | 0.13 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.70797 | 0.70797 | 0.70797 | 0.0 | 0.39 Other | | 0.1046 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593.00 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498827.0 ave 498827 max 498827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498827 Ave neighs/atom = 124.70675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95383481492, Press = 4.24020243801638 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17411.519 -17411.519 -17583.524 -17583.524 332.75612 332.75612 44329.084 44329.084 677.20226 677.20226 20000 -17409.301 -17409.301 -17579.024 -17579.024 328.34166 328.34166 44321.942 44321.942 1362.6037 1362.6037 Loop time of 178.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.483 hours/ns, 5.614 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 | 177.11 | 177.11 | 177.11 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.13 Output | 0.0001763 | 0.0001763 | 0.0001763 | 0.0 | 0.00 Modify | 0.69538 | 0.69538 | 0.69538 | 0.0 | 0.39 Other | | 0.1031 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9466.00 ave 9466 max 9466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499064.0 ave 499064 max 499064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499064 Ave neighs/atom = 124.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861287904414, Press = 0.428385408421296 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17409.301 -17409.301 -17579.024 -17579.024 328.34166 328.34166 44321.942 44321.942 1362.6037 1362.6037 21000 -17416.553 -17416.553 -17585.874 -17585.874 327.56134 327.56134 44380.051 44380.051 -1798.2951 -1798.2951 Loop time of 179.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.876 hours/ns, 5.569 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 | 178.52 | 178.52 | 178.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22882 | 0.22882 | 0.22882 | 0.0 | 0.13 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.69769 | 0.69769 | 0.69769 | 0.0 | 0.39 Other | | 0.1037 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9559.00 ave 9559 max 9559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499428.0 ave 499428 max 499428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499428 Ave neighs/atom = 124.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84351691787, Press = 1.54048554051885 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17416.553 -17416.553 -17585.874 -17585.874 327.56134 327.56134 44380.051 44380.051 -1798.2951 -1798.2951 22000 -17408.872 -17408.872 -17583.547 -17583.547 337.91919 337.91919 44323.622 44323.622 934.07993 934.07993 Loop time of 173.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.093 hours/ns, 5.776 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 | 172.12 | 172.12 | 172.12 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22092 | 0.22092 | 0.22092 | 0.0 | 0.13 Output | 0.00017503 | 0.00017503 | 0.00017503 | 0.0 | 0.00 Modify | 0.69385 | 0.69385 | 0.69385 | 0.0 | 0.40 Other | | 0.1038 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9325.00 ave 9325 max 9325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498690.0 ave 498690 max 498690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498690 Ave neighs/atom = 124.67250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760542427652, Press = 5.23599009964594 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17408.872 -17408.872 -17583.547 -17583.547 337.91919 337.91919 44323.622 44323.622 934.07993 934.07993 23000 -17412.769 -17412.769 -17584.294 -17584.294 331.82624 331.82624 44305.137 44305.137 1536.3291 1536.3291 Loop time of 177.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.428 hours/ns, 5.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.91 | 176.91 | 176.91 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22795 | 0.22795 | 0.22795 | 0.0 | 0.13 Output | 0.00028223 | 0.00028223 | 0.00028223 | 0.0 | 0.00 Modify | 0.69332 | 0.69332 | 0.69332 | 0.0 | 0.39 Other | | 0.1036 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9606.00 ave 9606 max 9606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499294.0 ave 499294 max 499294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499294 Ave neighs/atom = 124.82350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79643404092, Press = -0.523059924052203 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17412.769 -17412.769 -17584.294 -17584.294 331.82624 331.82624 44305.137 44305.137 1536.3291 1536.3291 24000 -17400.741 -17400.741 -17576.522 -17576.522 340.06084 340.06084 44402.57 44402.57 -1551.8452 -1551.8452 Loop time of 181.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.392 hours/ns, 5.512 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 | 180.38 | 180.38 | 180.38 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22658 | 0.22658 | 0.22658 | 0.0 | 0.12 Output | 0.00049696 | 0.00049696 | 0.00049696 | 0.0 | 0.00 Modify | 0.70159 | 0.70159 | 0.70159 | 0.0 | 0.39 Other | | 0.1032 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9429.00 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499408.0 ave 499408 max 499408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499408 Ave neighs/atom = 124.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901103060489, Press = 0.486430603524557 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17400.741 -17400.741 -17576.522 -17576.522 340.06084 340.06084 44402.57 44402.57 -1551.8452 -1551.8452 25000 -17412.111 -17412.111 -17581.461 -17581.461 327.62022 327.62022 44351.409 44351.409 -70.056565 -70.056565 Loop time of 178.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.710 hours/ns, 5.588 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 | 177.93 | 177.93 | 177.93 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22885 | 0.22885 | 0.22885 | 0.0 | 0.13 Output | 0.00017961 | 0.00017961 | 0.00017961 | 0.0 | 0.00 Modify | 0.69836 | 0.69836 | 0.69836 | 0.0 | 0.39 Other | | 0.1033 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9502.00 ave 9502 max 9502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498725.0 ave 498725 max 498725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498725 Ave neighs/atom = 124.68125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96852653395, Press = 4.03036045974344 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17412.111 -17412.111 -17581.461 -17581.461 327.62022 327.62022 44351.409 44351.409 -70.056565 -70.056565 26000 -17405.151 -17405.151 -17579.613 -17579.613 337.50883 337.50883 44310.68 44310.68 1889.8024 1889.8024 Loop time of 184.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.345 hours/ns, 5.410 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 | 183.81 | 183.81 | 183.81 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.12 Output | 0.00016686 | 0.00016686 | 0.00016686 | 0.0 | 0.00 Modify | 0.70619 | 0.70619 | 0.70619 | 0.0 | 0.38 Other | | 0.1035 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347.00 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498994.0 ave 498994 max 498994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498994 Ave neighs/atom = 124.74850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043080155505, Press = 1.58065208230383 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17405.151 -17405.151 -17579.613 -17579.613 337.50883 337.50883 44310.68 44310.68 1889.8024 1889.8024 27000 -17410.065 -17410.065 -17582.14 -17582.14 332.89092 332.89092 44371.651 44371.651 -955.62371 -955.62371 Loop time of 180.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.064 hours/ns, 5.548 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 | 179.2 | 179.2 | 179.2 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22598 | 0.22598 | 0.22598 | 0.0 | 0.13 Output | 0.00022163 | 0.00022163 | 0.00022163 | 0.0 | 0.00 Modify | 0.69809 | 0.69809 | 0.69809 | 0.0 | 0.39 Other | | 0.1036 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9452.00 ave 9452 max 9452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499324.0 ave 499324 max 499324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499324 Ave neighs/atom = 124.83100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052002999626, Press = -1.17787032429045 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17410.065 -17410.065 -17582.14 -17582.14 332.89092 332.89092 44371.651 44371.651 -955.62371 -955.62371 28000 -17413.569 -17413.569 -17583.64 -17583.64 329.01467 329.01467 44366.91 44366.91 -1026.6383 -1026.6383 Loop time of 186.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.930 hours/ns, 5.349 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 | 185.91 | 185.91 | 185.91 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22673 | 0.22673 | 0.22673 | 0.0 | 0.12 Output | 0.00017443 | 0.00017443 | 0.00017443 | 0.0 | 0.00 Modify | 0.71083 | 0.71083 | 0.71083 | 0.0 | 0.38 Other | | 0.1037 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413.00 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498660.0 ave 498660 max 498660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498660 Ave neighs/atom = 124.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037623732579, Press = 3.2966019550399 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17413.569 -17413.569 -17583.64 -17583.64 329.01467 329.01467 44366.91 44366.91 -1026.6383 -1026.6383 29000 -17409.689 -17409.689 -17583.68 -17583.68 336.59773 336.59773 44336.065 44336.065 330.63804 330.63804 Loop time of 181.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.446 hours/ns, 5.506 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 | 180.57 | 180.57 | 180.57 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2268 | 0.2268 | 0.2268 | 0.0 | 0.12 Output | 0.00022337 | 0.00022337 | 0.00022337 | 0.0 | 0.00 Modify | 0.70127 | 0.70127 | 0.70127 | 0.0 | 0.39 Other | | 0.1037 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498980.0 ave 498980 max 498980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498980 Ave neighs/atom = 124.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04837651531, Press = 1.81091426601151 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17409.689 -17409.689 -17583.68 -17583.68 336.59773 336.59773 44336.065 44336.065 330.63804 330.63804 30000 -17410.892 -17410.892 -17582.626 -17582.626 332.23001 332.23001 44345.082 44345.082 101.89911 101.89911 Loop time of 183.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.928 hours/ns, 5.454 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 | 182.3 | 182.3 | 182.3 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22894 | 0.22894 | 0.22894 | 0.0 | 0.12 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.71099 | 0.71099 | 0.71099 | 0.0 | 0.39 Other | | 0.1039 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9453.00 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499151.0 ave 499151 max 499151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499151 Ave neighs/atom = 124.78775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052327822189, Press = 0.785203074869061 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17410.892 -17410.892 -17582.626 -17582.626 332.23001 332.23001 44345.082 44345.082 101.89911 101.89911 31000 -17408.091 -17408.091 -17582.522 -17582.522 337.44751 337.44751 44355.46 44355.46 -267.32033 -267.32033 Loop time of 184.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.228 hours/ns, 5.422 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 | 183.38 | 183.38 | 183.38 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22947 | 0.22947 | 0.22947 | 0.0 | 0.12 Output | 0.00022579 | 0.00022579 | 0.00022579 | 0.0 | 0.00 Modify | 0.70775 | 0.70775 | 0.70775 | 0.0 | 0.38 Other | | 0.1051 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9442.00 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499169.0 ave 499169 max 499169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499169 Ave neighs/atom = 124.79225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078940026125, Press = 1.20001485302397 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17408.091 -17408.091 -17582.522 -17582.522 337.44751 337.44751 44355.46 44355.46 -267.32033 -267.32033 32000 -17411.426 -17411.426 -17585.367 -17585.367 336.50037 336.50037 44359.671 44359.671 -797.75229 -797.75229 Loop time of 179.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.875 hours/ns, 5.569 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 | 178.52 | 178.52 | 178.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22462 | 0.22462 | 0.22462 | 0.0 | 0.13 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.69976 | 0.69976 | 0.69976 | 0.0 | 0.39 Other | | 0.104 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9448.00 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498921.0 ave 498921 max 498921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498921 Ave neighs/atom = 124.73025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118990450693, Press = 2.70174582896136 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17411.426 -17411.426 -17585.367 -17585.367 336.50037 336.50037 44359.671 44359.671 -797.75229 -797.75229 33000 -17407.049 -17407.049 -17580.429 -17580.429 335.41614 335.41614 44281.98 44281.98 3016.6099 3016.6099 Loop time of 178.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.532 hours/ns, 5.608 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 | 177.29 | 177.29 | 177.29 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22346 | 0.22346 | 0.22346 | 0.0 | 0.13 Output | 0.00017968 | 0.00017968 | 0.00017968 | 0.0 | 0.00 Modify | 0.69973 | 0.69973 | 0.69973 | 0.0 | 0.39 Other | | 0.1043 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356.00 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498789.0 ave 498789 max 498789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498789 Ave neighs/atom = 124.69725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197097007758, Press = 1.1702832000717 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17407.049 -17407.049 -17580.429 -17580.429 335.41614 335.41614 44281.98 44281.98 3016.6099 3016.6099 34000 -17410.643 -17410.643 -17582.342 -17582.342 332.16363 332.16363 44378.203 44378.203 -1224.6265 -1224.6265 Loop time of 186.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.767 hours/ns, 5.366 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 | 185.31 | 185.31 | 185.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23342 | 0.23342 | 0.23342 | 0.0 | 0.13 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.71509 | 0.71509 | 0.71509 | 0.0 | 0.38 Other | | 0.1041 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619.00 ave 9619 max 9619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499630.0 ave 499630 max 499630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499630 Ave neighs/atom = 124.90750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211360859644, Press = -1.10122997658712 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17410.643 -17410.643 -17582.342 -17582.342 332.16363 332.16363 44378.203 44378.203 -1224.6265 -1224.6265 35000 -17406.713 -17406.713 -17580.028 -17580.028 335.28967 335.28967 44369.688 44369.688 -603.69065 -603.69065 Loop time of 186.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.792 hours/ns, 5.363 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 | 185.41 | 185.41 | 185.41 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.226 | 0.226 | 0.226 | 0.0 | 0.12 Output | 0.00017865 | 0.00017865 | 0.00017865 | 0.0 | 0.00 Modify | 0.7156 | 0.7156 | 0.7156 | 0.0 | 0.38 Other | | 0.104 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335.00 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498890.0 ave 498890 max 498890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498890 Ave neighs/atom = 124.72250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25445136965, Press = 2.40498271327786 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17406.713 -17406.713 -17580.028 -17580.028 335.28967 335.28967 44369.688 44369.688 -603.69065 -603.69065 36000 -17413.798 -17413.798 -17584.893 -17584.893 330.99339 330.99339 44326.438 44326.438 480.83307 480.83307 Loop time of 182.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.688 hours/ns, 5.480 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 | 181.43 | 181.43 | 181.43 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 0.13 Output | 0.00017397 | 0.00017397 | 0.00017397 | 0.0 | 0.00 Modify | 0.70905 | 0.70905 | 0.70905 | 0.0 | 0.39 Other | | 0.1034 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583.00 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498956.0 ave 498956 max 498956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498956 Ave neighs/atom = 124.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.209651711764, Press = 1.51728443912566 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17413.798 -17413.798 -17584.893 -17584.893 330.99339 330.99339 44326.438 44326.438 480.83307 480.83307 37000 -17411.814 -17411.814 -17583.548 -17583.548 332.23001 332.23001 44339.193 44339.193 209.74198 209.74198 Loop time of 184.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.324 hours/ns, 5.412 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 | 183.73 | 183.73 | 183.73 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22609 | 0.22609 | 0.22609 | 0.0 | 0.12 Output | 0.00017487 | 0.00017487 | 0.00017487 | 0.0 | 0.00 Modify | 0.71036 | 0.71036 | 0.71036 | 0.0 | 0.38 Other | | 0.1039 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9329.00 ave 9329 max 9329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499336.0 ave 499336 max 499336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499336 Ave neighs/atom = 124.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.184000896993, Press = 0.469316445629166 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17411.814 -17411.814 -17583.548 -17583.548 332.23001 332.23001 44339.193 44339.193 209.74198 209.74198 38000 -17411.002 -17411.002 -17579.38 -17579.38 325.73831 325.73831 44379.478 44379.478 -1015.3913 -1015.3913 Loop time of 183.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.939 hours/ns, 5.453 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 | 182.34 | 182.34 | 182.34 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23203 | 0.23203 | 0.23203 | 0.0 | 0.13 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.70633 | 0.70633 | 0.70633 | 0.0 | 0.39 Other | | 0.1037 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9606.00 ave st: 9592.00 ave 9592 max 9592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499295.0 ave 499295 max 499295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499295 Ave neighs/atom = 124.82375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949224338932, Press = -1.54848420660351 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17434.715 -17434.715 -17594.54 -17594.54 309.19322 309.19322 44256.335 44256.335 1993.0223 1993.0223 39000 -17432.671 -17432.671 -17592.752 -17592.752 309.68793 309.68793 44305.376 44305.376 219.47408 219.47408 Loop time of 184.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.156 hours/ns, 5.430 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 | 183.12 | 183.12 | 183.12 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 0.12 Output | 0.00022151 | 0.00022151 | 0.00022151 | 0.0 | 0.00 Modify | 0.71122 | 0.71122 | 0.71122 | 0.0 | 0.39 Other | | 0.105 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9472.00 ave 9472 max 9472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499498.0 ave 499498 max 499498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499498 Ave neighs/atom = 124.87450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996238655132, Press = -0.976748442716212 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17432.671 -17432.671 -17592.752 -17592.752 309.68793 309.68793 44305.376 44305.376 219.47408 219.47408 40000 -17428.204 -17428.204 -17595.208 -17595.208 323.08079 323.08079 44339.266 44339.266 -1262.2733 -1262.2733 Loop time of 176.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 48.989 hours/ns, 5.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.34 | 175.34 | 175.34 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22331 | 0.22331 | 0.22331 | 0.0 | 0.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.691 | 0.691 | 0.691 | 0.0 | 0.39 Other | | 0.1048 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9528.00 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498967.0 ave 498967 max 498967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498967 Ave neighs/atom = 124.74175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.032703753878, Press = -0.649779931114265 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17428.204 -17428.204 -17595.208 -17595.208 323.08079 323.08079 44339.266 44339.266 -1262.2733 -1262.2733 41000 -17438.313 -17438.313 -17599.204 -17599.204 311.25394 311.25394 44328.707 44328.707 -1362.1262 -1362.1262 Loop time of 176.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.892 hours/ns, 5.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.01 | 175.01 | 175.01 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.12 Output | 0.00017585 | 0.00017585 | 0.00017585 | 0.0 | 0.00 Modify | 0.67928 | 0.67928 | 0.67928 | 0.0 | 0.39 Other | | 0.1043 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378.00 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498613.0 ave 498613 max 498613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498613 Ave neighs/atom = 124.65325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013176148939, Press = -0.281660796367336 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17438.313 -17438.313 -17599.204 -17599.204 311.25394 311.25394 44328.707 44328.707 -1362.1262 -1362.1262 42000 -17430.168 -17430.168 -17591.461 -17591.461 312.03169 312.03169 44335.468 44335.468 -797.32679 -797.32679 Loop time of 180.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.020 hours/ns, 5.553 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 | 179.05 | 179.05 | 179.05 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22401 | 0.22401 | 0.22401 | 0.0 | 0.12 Output | 0.0002319 | 0.0002319 | 0.0002319 | 0.0 | 0.00 Modify | 0.69301 | 0.69301 | 0.69301 | 0.0 | 0.38 Other | | 0.1048 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9488.00 ave 9488 max 9488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498549.0 ave 498549 max 498549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498549 Ave neighs/atom = 124.63725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979806322243, Press = 0.862829650194316 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17430.168 -17430.168 -17591.461 -17591.461 312.03169 312.03169 44335.468 44335.468 -797.32679 -797.32679 43000 -17436.946 -17436.946 -17596.673 -17596.673 309.00306 309.00306 44298.074 44298.074 135.31587 135.31587 Loop time of 177.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.170 hours/ns, 5.649 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 | 175.98 | 175.98 | 175.98 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.13 Output | 0.00017543 | 0.00017543 | 0.00017543 | 0.0 | 0.00 Modify | 0.7025 | 0.7025 | 0.7025 | 0.0 | 0.40 Other | | 0.1052 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402.00 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498755.0 ave 498755 max 498755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498755 Ave neighs/atom = 124.68875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945511992507, Press = 1.62678199617454 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17436.946 -17436.946 -17596.673 -17596.673 309.00306 309.00306 44298.074 44298.074 135.31587 135.31587 44000 -17428.827 -17428.827 -17590.834 -17590.834 313.41402 313.41402 44237.098 44237.098 3332.8019 3332.8019 Loop time of 172.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.963 hours/ns, 5.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.65 | 171.65 | 171.65 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22233 | 0.22233 | 0.22233 | 0.0 | 0.13 Output | 0.00022432 | 0.00022432 | 0.00022432 | 0.0 | 0.00 Modify | 0.68466 | 0.68466 | 0.68466 | 0.0 | 0.40 Other | | 0.1054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9586.00 ave 9586 max 9586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498846.0 ave 498846 max 498846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498846 Ave neighs/atom = 124.71150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937430225402, Press = 2.50114243501458 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17428.827 -17428.827 -17590.834 -17590.834 313.41402 313.41402 44237.098 44237.098 3332.8019 3332.8019 45000 -17431.715 -17431.715 -17595.205 -17595.205 316.28165 316.28165 44268.071 44268.071 1595.7167 1595.7167 Loop time of 178.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.450 hours/ns, 5.617 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 | 176.98 | 176.98 | 176.98 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22579 | 0.22579 | 0.22579 | 0.0 | 0.13 Output | 0.00017704 | 0.00017704 | 0.00017704 | 0.0 | 0.00 Modify | 0.70671 | 0.70671 | 0.70671 | 0.0 | 0.40 Other | | 0.1068 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9576.00 ave 9576 max 9576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499510.0 ave 499510 max 499510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499510 Ave neighs/atom = 124.87750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90083284348, Press = 0.258198136656915 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17431.715 -17431.715 -17595.205 -17595.205 316.28165 316.28165 44268.071 44268.071 1595.7167 1595.7167 46000 -17436.502 -17436.502 -17596.073 -17596.073 308.7014 308.7014 44279.245 44279.245 965.43043 965.43043 Loop time of 176.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.918 hours/ns, 5.678 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 | 175.07 | 175.07 | 175.07 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.13 Output | 0.00021901 | 0.00021901 | 0.00021901 | 0.0 | 0.00 Modify | 0.69966 | 0.69966 | 0.69966 | 0.0 | 0.40 Other | | 0.106 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558.00 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499119.0 ave 499119 max 499119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499119 Ave neighs/atom = 124.77975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887767187935, Press = -0.00967287323592447 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17436.502 -17436.502 -17596.073 -17596.073 308.7014 308.7014 44279.245 44279.245 965.43043 965.43043 47000 -17431.911 -17431.911 -17594.863 -17594.863 315.24274 315.24274 44304.112 44304.112 203.27858 203.27858 Loop time of 171.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.578 hours/ns, 5.838 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 | 170.26 | 170.26 | 170.26 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22179 | 0.22179 | 0.22179 | 0.0 | 0.13 Output | 0.00017747 | 0.00017747 | 0.00017747 | 0.0 | 0.00 Modify | 0.68808 | 0.68808 | 0.68808 | 0.0 | 0.40 Other | | 0.1059 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9486.00 ave 9486 max 9486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499227.0 ave 499227 max 499227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499227 Ave neighs/atom = 124.80675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893995398011, Press = -0.778970730856563 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17431.911 -17431.911 -17594.863 -17594.863 315.24274 315.24274 44304.112 44304.112 203.27858 203.27858 48000 -17432.895 -17432.895 -17593.349 -17593.349 310.40874 310.40874 44318.247 44318.247 -334.30319 -334.30319 Loop time of 171.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.682 hours/ns, 5.826 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 | 170.64 | 170.64 | 170.64 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22328 | 0.22328 | 0.22328 | 0.0 | 0.13 Output | 0.00017642 | 0.00017642 | 0.00017642 | 0.0 | 0.00 Modify | 0.68436 | 0.68436 | 0.68436 | 0.0 | 0.40 Other | | 0.1054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523.00 ave 9523 max 9523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498849.0 ave 498849 max 498849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498849 Ave neighs/atom = 124.71225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927666166461, Press = -0.580063516024622 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17432.895 -17432.895 -17593.349 -17593.349 310.40874 310.40874 44318.247 44318.247 -334.30319 -334.30319 49000 -17431.948 -17431.948 -17591.632 -17591.632 308.91998 308.91998 44371.514 44371.514 -2327.3774 -2327.3774 Loop time of 178.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.592 hours/ns, 5.601 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 | 177.5 | 177.5 | 177.5 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2255 | 0.2255 | 0.2255 | 0.0 | 0.13 Output | 0.00017735 | 0.00017735 | 0.00017735 | 0.0 | 0.00 Modify | 0.70197 | 0.70197 | 0.70197 | 0.0 | 0.39 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584.00 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498971.0 ave 498971 max 498971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498971 Ave neighs/atom = 124.74275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949333187627, Press = -0.62006280369147 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17431.948 -17431.948 -17591.632 -17591.632 308.91998 308.91998 44371.514 44371.514 -2327.3774 -2327.3774 50000 -17428.186 -17428.186 -17588.809 -17588.809 310.73547 310.73547 44369.159 44369.159 -1955.8526 -1955.8526 Loop time of 177.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.389 hours/ns, 5.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.77 | 176.77 | 176.77 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22356 | 0.22356 | 0.22356 | 0.0 | 0.13 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.70168 | 0.70168 | 0.70168 | 0.0 | 0.39 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444.00 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498253.0 ave 498253 max 498253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498253 Ave neighs/atom = 124.56325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962906346758, Press = 1.06517572354346 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17428.186 -17428.186 -17588.809 -17588.809 310.73547 310.73547 44369.159 44369.159 -1955.8526 -1955.8526 51000 -17433.561 -17433.561 -17594.937 -17594.937 312.19177 312.19177 44303.447 44303.447 93.227294 93.227294 Loop time of 177.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.247 hours/ns, 5.640 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 | 176.26 | 176.26 | 176.26 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 0.13 Output | 0.00017782 | 0.00017782 | 0.00017782 | 0.0 | 0.00 Modify | 0.70007 | 0.70007 | 0.70007 | 0.0 | 0.39 Other | | 0.1054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9462.00 ave 9462 max 9462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498563.0 ave 498563 max 498563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498563 Ave neighs/atom = 124.64075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016375602463, Press = 1.33021054322535 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17433.561 -17433.561 -17594.937 -17594.937 312.19177 312.19177 44303.447 44303.447 93.227294 93.227294 52000 -17430.007 -17430.007 -17592.445 -17592.445 314.24711 314.24711 44289.482 44289.482 979.31028 979.31028 Loop time of 171.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.643 hours/ns, 5.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.51 | 170.51 | 170.51 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.13 Output | 0.0002267 | 0.0002267 | 0.0002267 | 0.0 | 0.00 Modify | 0.6843 | 0.6843 | 0.6843 | 0.0 | 0.40 Other | | 0.1048 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9427.00 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498923.0 ave 498923 max 498923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498923 Ave neighs/atom = 124.73075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007459616175, Press = 0.864290623561181 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17430.007 -17430.007 -17592.445 -17592.445 314.24711 314.24711 44289.482 44289.482 979.31028 979.31028 53000 -17434.286 -17434.286 -17596.582 -17596.582 313.97248 313.97248 44264.185 44264.185 1474.9391 1474.9391 Loop time of 167.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.612 hours/ns, 5.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.8 | 166.8 | 166.8 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22134 | 0.22134 | 0.22134 | 0.0 | 0.13 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.67704 | 0.67704 | 0.67704 | 0.0 | 0.40 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499306.0 ave 499306 max 499306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499306 Ave neighs/atom = 124.82650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.983057943037, Press = 0.328467226791655 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17434.286 -17434.286 -17596.582 -17596.582 313.97248 313.97248 44264.185 44264.185 1474.9391 1474.9391 54000 -17429.041 -17429.041 -17590.629 -17590.629 312.60243 312.60243 44291.112 44291.112 1127.3999 1127.3999 Loop time of 175.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.738 hours/ns, 5.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.44 | 174.44 | 174.44 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 0.13 Output | 0.00017575 | 0.00017575 | 0.00017575 | 0.0 | 0.00 Modify | 0.68606 | 0.68606 | 0.68606 | 0.0 | 0.39 Other | | 0.1053 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499350.0 ave 499350 max 499350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499350 Ave neighs/atom = 124.83750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967261933111, Press = -0.417694121565129 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17429.041 -17429.041 -17590.629 -17590.629 312.60243 312.60243 44291.112 44291.112 1127.3999 1127.3999 55000 -17431.9 -17431.9 -17594.835 -17594.835 315.20812 315.20812 44321.037 44321.037 -565.2868 -565.2868 Loop time of 170.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.223 hours/ns, 5.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.98 | 168.98 | 168.98 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22453 | 0.22453 | 0.22453 | 0.0 | 0.13 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.69333 | 0.69333 | 0.69333 | 0.0 | 0.41 Other | | 0.1064 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550.00 ave 9550 max 9550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499374.0 ave 499374 max 499374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499374 Ave neighs/atom = 124.84350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965343289131, Press = -0.958493236964392 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17431.9 -17431.9 -17594.835 -17594.835 315.20812 315.20812 44321.037 44321.037 -565.2868 -565.2868 56000 -17432.037 -17432.037 -17594.693 -17594.693 314.66886 314.66886 44395.887 44395.887 -3617.3428 -3617.3428 Loop time of 180.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.033 hours/ns, 5.552 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 | 179.08 | 179.08 | 179.08 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.12 Output | 0.00022208 | 0.00022208 | 0.00022208 | 0.0 | 0.00 Modify | 0.70422 | 0.70422 | 0.70422 | 0.0 | 0.39 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9405.00 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498705.0 ave 498705 max 498705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498705 Ave neighs/atom = 124.67625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964614995931, Press = -1.30860667876828 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17432.037 -17432.037 -17594.693 -17594.693 314.66886 314.66886 44395.887 44395.887 -3617.3428 -3617.3428 57000 -17431.863 -17431.863 -17595.174 -17595.174 315.93642 315.93642 44364.408 44364.408 -2291.0223 -2291.0223 Loop time of 171.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.542 hours/ns, 5.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.14 | 170.14 | 170.14 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2226 | 0.2226 | 0.2226 | 0.0 | 0.13 Output | 0.00022256 | 0.00022256 | 0.00022256 | 0.0 | 0.00 Modify | 0.68427 | 0.68427 | 0.68427 | 0.0 | 0.40 Other | | 0.1044 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509.00 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498144.0 ave 498144 max 498144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498144 Ave neighs/atom = 124.53600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981453563343, Press = 0.495416395972044 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17431.863 -17431.863 -17595.174 -17595.174 315.93642 315.93642 44364.408 44364.408 -2291.0223 -2291.0223 58000 -17435.094 -17435.094 -17596.852 -17596.852 312.93278 312.93278 44320.029 44320.029 -805.82825 -805.82825 Loop time of 179.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.937 hours/ns, 5.563 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 | 178.75 | 178.75 | 178.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.12 Output | 0.00022117 | 0.00022117 | 0.00022117 | 0.0 | 0.00 Modify | 0.69986 | 0.69986 | 0.69986 | 0.0 | 0.39 Other | | 0.1061 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333.00 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498418.0 ave 498418 max 498418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498418 Ave neighs/atom = 124.60450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018700064622, Press = 0.824276604802162 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17435.094 -17435.094 -17596.852 -17596.852 312.93278 312.93278 44320.029 44320.029 -805.82825 -805.82825 59000 -17430 -17430 -17592.307 -17592.307 313.99522 313.99522 44301.646 44301.646 496.47152 496.47152 Loop time of 174.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.343 hours/ns, 5.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.02 | 173.02 | 173.02 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22259 | 0.22259 | 0.22259 | 0.0 | 0.13 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 0.68327 | 0.68327 | 0.68327 | 0.0 | 0.39 Other | | 0.1051 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9525.00 ave 9525 max 9525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498865.0 ave 498865 max 498865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498865 Ave neighs/atom = 124.71625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004361158346, Press = 0.895214070432327 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17430 -17430 -17592.307 -17592.307 313.99522 313.99522 44301.646 44301.646 496.47152 496.47152 60000 -17435.986 -17435.986 -17596.261 -17596.261 310.06358 310.06358 44280.412 44280.412 905.77323 905.77323 Loop time of 180.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.066 hours/ns, 5.548 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 | 179.22 | 179.22 | 179.22 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22063 | 0.22063 | 0.22063 | 0.0 | 0.12 Output | 0.00017544 | 0.00017544 | 0.00017544 | 0.0 | 0.00 Modify | 0.69471 | 0.69471 | 0.69471 | 0.0 | 0.39 Other | | 0.1056 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9417.00 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499243.0 ave 499243 max 499243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499243 Ave neighs/atom = 124.81075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9776086441, Press = 0.4215189741213 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17435.986 -17435.986 -17596.261 -17596.261 310.06358 310.06358 44280.412 44280.412 905.77323 905.77323 61000 -17435.123 -17435.123 -17594.159 -17594.159 307.66656 307.66656 44258.162 44258.162 1943.2943 1943.2943 Loop time of 185.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.429 hours/ns, 5.401 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 | 184.1 | 184.1 | 184.1 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22837 | 0.22837 | 0.22837 | 0.0 | 0.12 Output | 0.00017719 | 0.00017719 | 0.00017719 | 0.0 | 0.00 Modify | 0.71184 | 0.71184 | 0.71184 | 0.0 | 0.38 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551.00 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499140.0 ave 499140 max 499140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499140 Ave neighs/atom = 124.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979434318888, Press = -0.34152035997582 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17435.123 -17435.123 -17594.159 -17594.159 307.66656 307.66656 44258.162 44258.162 1943.2943 1943.2943 62000 -17429.704 -17429.704 -17592.653 -17592.653 315.23683 315.23683 44288.769 44288.769 1028.4555 1028.4555 Loop time of 189.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.542 hours/ns, 5.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.1 | 188.1 | 188.1 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23143 | 0.23143 | 0.23143 | 0.0 | 0.12 Output | 0.00022693 | 0.00022693 | 0.00022693 | 0.0 | 0.00 Modify | 0.71638 | 0.71638 | 0.71638 | 0.0 | 0.38 Other | | 0.1063 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9624.00 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499581.0 ave 499581 max 499581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499581 Ave neighs/atom = 124.89525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94526428851, Press = -1.25247620982234 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17429.704 -17429.704 -17592.653 -17592.653 315.23683 315.23683 44288.769 44288.769 1028.4555 1028.4555 63000 -17435.267 -17435.267 -17594.357 -17594.357 307.77023 307.77023 44314.107 44314.107 -363.38747 -363.38747 Loop time of 184.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.131 hours/ns, 5.433 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 | 183.03 | 183.03 | 183.03 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22679 | 0.22679 | 0.22679 | 0.0 | 0.12 Output | 0.000223 | 0.000223 | 0.000223 | 0.0 | 0.00 Modify | 0.70533 | 0.70533 | 0.70533 | 0.0 | 0.38 Other | | 0.1063 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9545.00 ave 9545 max 9545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499039.0 ave 499039 max 499039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499039 Ave neighs/atom = 124.75975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941480879114, Press = -0.886918225807654 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17435.267 -17435.267 -17594.357 -17594.357 307.77023 307.77023 44314.107 44314.107 -363.38747 -363.38747 64000 -17432.984 -17432.984 -17593.765 -17593.765 311.04149 311.04149 44361.936 44361.936 -2182.1253 -2182.1253 Loop time of 179.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.826 hours/ns, 5.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.34 | 178.34 | 178.34 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22602 | 0.22602 | 0.22602 | 0.0 | 0.13 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.69725 | 0.69725 | 0.69725 | 0.0 | 0.39 Other | | 0.1065 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9513.00 ave 9513 max 9513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498864.0 ave 498864 max 498864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498864 Ave neighs/atom = 124.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947245913117, Press = -0.285163047944062 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17432.984 -17432.984 -17593.765 -17593.765 311.04149 311.04149 44361.936 44361.936 -2182.1253 -2182.1253 65000 -17428.643 -17428.643 -17593.049 -17593.049 318.05414 318.05414 44360.044 44360.044 -1987.6449 -1987.6449 Loop time of 171.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.623 hours/ns, 5.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.44 | 170.44 | 170.44 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21787 | 0.21787 | 0.21787 | 0.0 | 0.13 Output | 0.00017612 | 0.00017612 | 0.00017612 | 0.0 | 0.00 Modify | 0.6842 | 0.6842 | 0.6842 | 0.0 | 0.40 Other | | 0.1047 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380.00 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498471.0 ave 498471 max 498471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498471 Ave neighs/atom = 124.61775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925639402612, Press = 0.155485158047329 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17428.643 -17428.643 -17593.049 -17593.049 318.05414 318.05414 44360.044 44360.044 -1987.6449 -1987.6449 66000 -17431.401 -17431.401 -17593.766 -17593.766 314.10698 314.10698 44332.031 44332.031 -846.19451 -846.19451 Loop time of 175.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.493 ns/day, 48.694 hours/ns, 5.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.28 | 174.28 | 174.28 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 0.13 Output | 0.00017867 | 0.00017867 | 0.00017867 | 0.0 | 0.00 Modify | 0.69407 | 0.69407 | 0.69407 | 0.0 | 0.40 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485.00 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498650.0 ave 498650 max 498650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498650 Ave neighs/atom = 124.66250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927441320626, Press = 0.834230588811594 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17431.401 -17431.401 -17593.766 -17593.766 314.10698 314.10698 44332.031 44332.031 -846.19451 -846.19451 67000 -17432.212 -17432.212 -17594.467 -17594.467 313.89295 313.89295 44302.542 44302.542 153.06972 153.06972 Loop time of 172.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.501 ns/day, 47.878 hours/ns, 5.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.35 | 171.35 | 171.35 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21893 | 0.21893 | 0.21893 | 0.0 | 0.13 Output | 0.00017629 | 0.00017629 | 0.00017629 | 0.0 | 0.00 Modify | 0.68581 | 0.68581 | 0.68581 | 0.0 | 0.40 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498750.0 ave 498750 max 498750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498750 Ave neighs/atom = 124.68750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967250181074, Press = 0.746257021081961 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17432.212 -17432.212 -17594.467 -17594.467 313.89295 313.89295 44302.542 44302.542 153.06972 153.06972 68000 -17428.256 -17428.256 -17592.325 -17592.325 317.40202 317.40202 44236.984 44236.984 3180.8023 3180.8023 Loop time of 173.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.100 hours/ns, 5.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.15 | 172.15 | 172.15 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22193 | 0.22193 | 0.22193 | 0.0 | 0.13 Output | 0.00017529 | 0.00017529 | 0.00017529 | 0.0 | 0.00 Modify | 0.68737 | 0.68737 | 0.68737 | 0.0 | 0.40 Other | | 0.1064 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9497.00 ave 9497 max 9497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499168.0 ave 499168 max 499168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499168 Ave neighs/atom = 124.79200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963956433057, Press = 1.07785665469084 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17428.256 -17428.256 -17592.325 -17592.325 317.40202 317.40202 44236.984 44236.984 3180.8023 3180.8023 69000 -17431.746 -17431.746 -17596.369 -17596.369 318.4741 318.4741 44239.334 44239.334 2596.6291 2596.6291 Loop time of 175.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.629 hours/ns, 5.712 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 | 174.04 | 174.04 | 174.04 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22314 | 0.22314 | 0.22314 | 0.0 | 0.13 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.69684 | 0.69684 | 0.69684 | 0.0 | 0.40 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9426.00 ave 9426 max 9426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499808.0 ave 499808 max 499808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499808 Ave neighs/atom = 124.95200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975414302942, Press = -0.203192188597654 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17431.746 -17431.746 -17596.369 -17596.369 318.4741 318.4741 44239.334 44239.334 2596.6291 2596.6291 70000 -17428.812 -17428.812 -17594.045 -17594.045 319.65395 319.65395 44293.291 44293.291 718.62836 718.62836 Loop time of 170.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.301 hours/ns, 5.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.26 | 169.26 | 169.26 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22652 | 0.22652 | 0.22652 | 0.0 | 0.13 Output | 0.00022687 | 0.00022687 | 0.00022687 | 0.0 | 0.00 Modify | 0.69262 | 0.69262 | 0.69262 | 0.0 | 0.41 Other | | 0.1063 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619.00 ave 9619 max 9619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499659.0 ave 499659 max 499659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499659 Ave neighs/atom = 124.91475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979727815851, Press = -0.459540240787332 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17428.812 -17428.812 -17594.045 -17594.045 319.65395 319.65395 44293.291 44293.291 718.62836 718.62836 71000 -17434.213 -17434.213 -17595.236 -17595.236 311.51129 311.51129 44303.922 44303.922 67.931406 67.931406 Loop time of 176.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.036 hours/ns, 5.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.5 | 175.5 | 175.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22533 | 0.22533 | 0.22533 | 0.0 | 0.13 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.70208 | 0.70208 | 0.70208 | 0.0 | 0.40 Other | | 0.1063 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9442.00 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499098.0 ave 499098 max 499098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499098 Ave neighs/atom = 124.77450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011002830406, Press = -0.393189997747264 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17434.213 -17434.213 -17595.236 -17595.236 311.51129 311.51129 44303.922 44303.922 67.931406 67.931406 72000 -17433.279 -17433.279 -17598.673 -17598.673 319.96426 319.96426 44329.637 44329.637 -1224.2231 -1224.2231 Loop time of 176.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 49.006 hours/ns, 5.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.39 | 175.39 | 175.39 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22443 | 0.22443 | 0.22443 | 0.0 | 0.13 Output | 0.00027777 | 0.00027777 | 0.00027777 | 0.0 | 0.00 Modify | 0.69831 | 0.69831 | 0.69831 | 0.0 | 0.40 Other | | 0.1058 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9527.00 ave 9527 max 9527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498835.0 ave 498835 max 498835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498835 Ave neighs/atom = 124.70875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013288882811, Press = -0.26929730857047 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17433.279 -17433.279 -17598.673 -17598.673 319.96426 319.96426 44329.637 44329.637 -1224.2231 -1224.2231 73000 -17430.499 -17430.499 -17591.587 -17591.587 311.63605 311.63605 44353.206 44353.206 -1577.0595 -1577.0595 Loop time of 174.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.495 ns/day, 48.460 hours/ns, 5.732 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 | 173.42 | 173.42 | 173.42 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22591 | 0.22591 | 0.22591 | 0.0 | 0.13 Output | 0.00017577 | 0.00017577 | 0.00017577 | 0.0 | 0.00 Modify | 0.70036 | 0.70036 | 0.70036 | 0.0 | 0.40 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9511.00 ave 9511 max 9511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498331.0 ave 498331 max 498331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498331 Ave neighs/atom = 124.58275 Neighbor list builds = 0 Dangerous builds = 0 44309.5674374011 LAMMPS calculation completed