LAMMPS (23 Jun 2022) 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_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.4381878 3.4381878 3.4381878 Created orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) Initial system volume: 40643.2846693283 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_058492438145_000#item-citation - pair reaxff command: - fix qeq/reaxff command: 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 247.6 | 247.6 | 247.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -73542.56 -3189.1072 -75408.508 -3270.0224 313.15 313.15 40643.285 40643.285 2098.6537 2126.4608 1000 -71442.384 -3098.035 -73271.473 -3177.3518 306.96425 306.96425 40392.394 40392.394 418.71994 424.26798 Loop time of 231.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.427 hours/ns, 4.312 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.06 | 209.06 | 209.06 | 0.0 | 90.14 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.06 Comm | 0.030052 | 0.030052 | 0.030052 | 0.0 | 0.01 Output | 0.00013368 | 0.00013368 | 0.00013368 | 0.0 | 0.00 Modify | 22.707 | 22.707 | 22.707 | 0.0 | 9.79 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463654 ave 463654 max 463654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463654 Ave neighs/atom = 231.827 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -71442.384 -3098.035 -73271.473 -3177.3518 306.96425 306.96425 40392.394 40392.394 418.71994 424.26798 2000 -71539.984 -3102.2673 -73461.175 -3185.578 322.42115 322.42115 40751.48 40751.48 -762.97909 -773.08856 Loop time of 332.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.253 hours/ns, 3.011 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.25 | 296.25 | 296.25 | 0.0 | 89.20 Neigh | 3.1267 | 3.1267 | 3.1267 | 0.0 | 0.94 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.04 Output | 8.8707e-05 | 8.8707e-05 | 8.8707e-05 | 0.0 | 0.00 Modify | 32.579 | 32.579 | 32.579 | 0.0 | 9.81 Other | | 0.01112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459200 ave 459200 max 459200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459200 Ave neighs/atom = 229.6 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -71539.984 -3102.2673 -73461.175 -3185.578 322.42115 322.42115 40751.48 40751.48 -762.97909 -773.08856 3000 -71500.318 -3100.5472 -73308.9 -3178.9748 303.52275 303.52275 40270.914 40270.914 889.25479 901.03742 Loop time of 314.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.258 hours/ns, 3.183 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.25 | 281.25 | 281.25 | 0.0 | 89.53 Neigh | 2.6641 | 2.6641 | 2.6641 | 0.0 | 0.85 Comm | 0.097383 | 0.097383 | 0.097383 | 0.0 | 0.03 Output | 9.2614e-05 | 9.2614e-05 | 9.2614e-05 | 0.0 | 0.00 Modify | 30.11 | 30.11 | 30.11 | 0.0 | 9.59 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7833 ave 7833 max 7833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464529 ave 464529 max 464529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464529 Ave neighs/atom = 232.2645 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -71500.318 -3100.5472 -73308.9 -3178.9748 303.52275 303.52275 40270.914 40270.914 889.25479 901.03742 4000 -71515.704 -3101.2144 -73330.525 -3179.9125 304.56971 304.56971 40662.405 40662.405 -803.61124 -814.25909 Loop time of 302.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 84.026 hours/ns, 3.3 3.479 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.52 | 256.52 | 256.52 | 0.0 | 89.25 Neigh | 2.7996 | 2.7996 | 2.7996 | 0.0 | 0.97 Comm | 0.045086 | 0.045086 | 0.045086 | 0.0 | 0.02 Output | 8.7394e-05 | 8.7394e-05 | 8.7394e-05 | 0.0 | 0.00 Modify | 28.045 | 28.045 | 28.045 | 0.0 | 9.76 Other | | 0.02127 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7869 ave 7869 max 7869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -71252.269 -3089.7908 -73265.715 -3177.1021 337.90358 337.90358 40383.549 40383.549 527.49781 534.48715 5000 -71243.926 -3089.429 -73242.233 -3176.0838 335.36291 335.36291 40579.807 40579.807 -232.41648 -235.496 Loop time of 300.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.362 hours/ns, 3.332 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.78 | 267.78 | 267.78 | 0.0 | 89.23 Neigh | 2.7934 | 2.7934 | 2.7934 | 0.0 | 0.93 Comm | 0.076932 | 0.076932 | 0.076932 | 0.0 | 0.03 Output | 6.7306e-05 | 6.7306e-05 | 6.7306e-05 | 0.0 | 0.00 Modify | 29.437 | 29.437 | 29.437 | 0.0 | 9.81 Other | | 0.02137 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7740 ave 7740 max 7740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461894 ave 461894 max 461894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461894 Ave neighs/atom = 230.947 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 336.04956603996, Press = -260.55207943746 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -71243.926 -3089.429 -73242.233 -3176.0838 335.36291 335.36291 40579.807 40579.807 -232.41648 -235.496 6000 -71270.593 -3090.5854 -73241.515 -3176.0527 330.76724 330.76724 40484.567 40484.567 71.130951 72.073436 Loop time of 266.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 73.998 hours/ns, 3.754 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.4 | 238.4 | 238.4 | 0.0 | 89.49 Neigh | 2.0835 | 2.0835 | 2.0835 | 0.0 | 0.78 Comm | 0.033651 | 0.033651 | 0.033651 | 0.0 | 0.01 Output | 6.1716e-05 | 6.1716e-05 | 6.1716e-05 | 0.0 | 0.00 Modify | 25.838 | 25.838 | 25.838 | 0.0 | 9.70 Other | | 0.03464 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462820 ave 462820 max 462820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462820 Ave neighs/atom = 231.41 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.456055309755, Press = -17.9641753999416 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -71270.593 -3090.5854 -73241.515 -3176.0527 330.76724 330.76724 40484.567 40484.567 71.130951 72.073436 7000 -71273.566 -3090.7143 -73240.516 -3176.0093 330.10049 330.10049 40611.345 40611.345 -279.56405 -283.26828 Loop time of 301.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.632 hours/ns, 3.321 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.94 | 268.94 | 268.94 | 0.0 | 89.33 Neigh | 2.7425 | 2.7425 | 2.7425 | 0.0 | 0.91 Comm | 0.052409 | 0.052409 | 0.052409 | 0.0 | 0.02 Output | 5.7327e-05 | 5.7327e-05 | 5.7327e-05 | 0.0 | 0.00 Modify | 29.33 | 29.33 | 29.33 | 0.0 | 9.74 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461758 ave 461758 max 461758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461758 Ave neighs/atom = 230.879 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.138422349337, Press = -4.0963045641914 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -71273.566 -3090.7143 -73240.516 -3176.0093 330.10049 330.10049 40611.345 40611.345 -279.56405 -283.26828 8000 -71254.306 -3089.8791 -73249.085 -3176.3809 334.77078 334.77078 40486.722 40486.722 213.04293 215.86575 Loop time of 212.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.104 hours/ns, 4.700 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.69 | 189.69 | 189.69 | 0.0 | 89.15 Neigh | 2.1727 | 2.1727 | 2.1727 | 0.0 | 1.02 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.04 Output | 5.6897e-05 | 5.6897e-05 | 5.6897e-05 | 0.0 | 0.00 Modify | 20.817 | 20.817 | 20.817 | 0.0 | 9.78 Other | | 0.02126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462926 ave 462926 max 462926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462926 Ave neighs/atom = 231.463 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.310471251876, Press = -23.1810349683533 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -71254.306 -3089.8791 -73249.085 -3176.3809 334.77078 334.77078 40486.722 40486.722 213.04293 215.86575 9000 -71305.406 -3092.095 -73251.848 -3176.5008 326.65884 326.65884 40407.445 40407.445 443.85162 449.73266 Loop time of 163.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.529 ns/day, 45.350 hours/ns, 6.125 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.84 | 145.84 | 145.84 | 0.0 | 89.33 Neigh | 1.4602 | 1.4602 | 1.4602 | 0.0 | 0.89 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 0.02 Output | 5.8439e-05 | 5.8439e-05 | 5.8439e-05 | 0.0 | 0.00 Modify | 15.915 | 15.915 | 15.915 | 0.0 | 9.75 Other | | 0.01107 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7847 ave 7847 max 7847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463628 ave 463628 max 463628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463628 Ave neighs/atom = 231.814 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.733347610801, Press = 8.3655944918353 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -71305.406 -3092.095 -73251.848 -3176.5008 326.65884 326.65884 40407.445 40407.445 443.85162 449.73266 10000 -71302.957 -3091.9888 -73284.291 -3177.9076 332.51441 332.51441 40694.258 40694.258 -725.79909 -735.41593 Loop time of 176.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.978 hours/ns, 5.672 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.53 | 157.53 | 157.53 | 0.0 | 89.35 Neigh | 1.6151 | 1.6151 | 1.6151 | 0.0 | 0.92 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 0.02 Output | 7.1865e-05 | 7.1865e-05 | 7.1865e-05 | 0.0 | 0.00 Modify | 17.114 | 17.114 | 17.114 | 0.0 | 9.71 Other | | 0.0215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460703 ave 460703 max 460703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460703 Ave neighs/atom = 230.3515 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.860450960209, Press = -5.7804288812819 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -71302.957 -3091.9888 -73284.291 -3177.9076 332.51441 332.51441 40694.258 40694.258 -725.79909 -735.41593 11000 -71205.045 -3087.743 -73194.432 -3174.011 333.86595 333.86595 40417.332 40417.332 573.82323 581.42639 Loop time of 160.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.528 hours/ns, 6.238 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.18 | 143.18 | 143.18 | 0.0 | 89.32 Neigh | 1.4227 | 1.4227 | 1.4227 | 0.0 | 0.89 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 0.02 Output | 5.7919e-05 | 5.7919e-05 | 5.7919e-05 | 0.0 | 0.00 Modify | 15.649 | 15.649 | 15.649 | 0.0 | 9.76 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463536 ave 463536 max 463536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463536 Ave neighs/atom = 231.768 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.096154709955, Press = -6.58713845716779 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -71205.045 -3087.743 -73194.432 -3174.011 333.86595 333.86595 40417.332 40417.332 573.82323 581.42639 12000 -71356.049 -3094.2911 -73270.706 -3177.3185 321.32447 321.32447 40470.043 40470.043 199.78395 202.43109 Loop time of 171.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.661 hours/ns, 5.828 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.26 | 153.26 | 153.26 | 0.0 | 89.32 Neigh | 1.5435 | 1.5435 | 1.5435 | 0.0 | 0.90 Comm | 0.056092 | 0.056092 | 0.056092 | 0.0 | 0.03 Output | 6.2918e-05 | 6.2918e-05 | 6.2918e-05 | 0.0 | 0.00 Modify | 16.71 | 16.71 | 16.71 | 0.0 | 9.74 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463115 ave 463115 max 463115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463115 Ave neighs/atom = 231.5575 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.916233877453, Press = -0.323564229248625 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -71356.049 -3094.2911 -73270.706 -3177.3185 321.32447 321.32447 40470.043 40470.043 199.78395 202.43109 13000 -71253.275 -3089.8344 -73252.519 -3176.5298 335.52013 335.52013 40651.642 40651.642 -568.30957 -575.83967 Loop time of 163.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.422 hours/ns, 6.115 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.99 | 145.99 | 145.99 | 0.0 | 89.28 Neigh | 1.4844 | 1.4844 | 1.4844 | 0.0 | 0.91 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.02 Output | 7.3488e-05 | 7.3488e-05 | 7.3488e-05 | 0.0 | 0.00 Modify | 15.994 | 15.994 | 15.994 | 0.0 | 9.78 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7745 ave 7745 max 7745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461502 ave 461502 max 461502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461502 Ave neighs/atom = 230.751 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.892412605093, Press = -5.13545618852176 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -71253.275 -3089.8344 -73252.519 -3176.5298 335.52013 335.52013 40651.642 40651.642 -568.30957 -575.83967 14000 -71267.585 -3090.455 -73220.571 -3175.1445 327.75709 327.75709 40225.979 40225.979 1113.3685 1128.1206 Loop time of 162.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.154 hours/ns, 6.152 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.03 | 145.03 | 145.03 | 0.0 | 89.22 Neigh | 1.518 | 1.518 | 1.518 | 0.0 | 0.93 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 0.02 Output | 7.2316e-05 | 7.2316e-05 | 7.2316e-05 | 0.0 | 0.00 Modify | 15.954 | 15.954 | 15.954 | 0.0 | 9.81 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7913 ave 7913 max 7913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465834 ave 465834 max 465834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465834 Ave neighs/atom = 232.917 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.904324034249, Press = -3.07524777805988 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.7 | 248.7 | 248.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -71267.585 -3090.455 -73220.571 -3175.1445 327.75709 327.75709 40225.979 40225.979 1113.3685 1128.1206 15000 -71217.369 -3088.2774 -73208.72 -3174.6305 334.19556 334.19556 40672.803 40672.803 -711.51376 -720.94131 Loop time of 165.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.523 ns/day, 45.874 hours/ns, 6.055 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.76 | 147.76 | 147.76 | 0.0 | 89.47 Neigh | 1.4888 | 1.4888 | 1.4888 | 0.0 | 0.90 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.02 Output | 7.0172e-05 | 7.0172e-05 | 7.0172e-05 | 0.0 | 0.00 Modify | 15.852 | 15.852 | 15.852 | 0.0 | 9.60 Other | | 0.0125 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462278 ave 462278 max 462278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462278 Ave neighs/atom = 231.139 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.829931562667, Press = 5.40388568687156 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -71217.369 -3088.2774 -73208.72 -3174.6305 334.19556 334.19556 40672.803 40672.803 -711.51376 -720.94131 16000 -71315.615 -3092.5378 -73285.609 -3177.9648 330.61128 330.61128 40504.26 40504.26 191.50696 194.04443 Loop time of 153.698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.694 hours/ns, 6.506 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.59 | 137.59 | 137.59 | 0.0 | 89.52 Neigh | 1.3875 | 1.3875 | 1.3875 | 0.0 | 0.90 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 0.02 Output | 6.9531e-05 | 6.9531e-05 | 6.9531e-05 | 0.0 | 0.00 Modify | 14.67 | 14.67 | 14.67 | 0.0 | 9.54 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462455 ave 462455 max 462455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462455 Ave neighs/atom = 231.2275 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.705276926255, Press = -4.75013284960833 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -71315.615 -3092.5378 -73285.609 -3177.9648 330.61128 330.61128 40504.26 40504.26 191.50696 194.04443 17000 -71253.467 -3089.8427 -73241.115 -3176.0353 333.57427 333.57427 40520.386 40520.386 -117.05161 -118.60255 Loop time of 155.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.102 hours/ns, 6.445 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.46 | 139.46 | 139.46 | 0.0 | 89.88 Neigh | 1.3067 | 1.3067 | 1.3067 | 0.0 | 0.84 Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 0.02 Output | 7.3729e-05 | 7.3729e-05 | 7.3729e-05 | 0.0 | 0.00 Modify | 14.352 | 14.352 | 14.352 | 0.0 | 9.25 Other | | 0.01292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7848 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463158 ave 463158 max 463158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463158 Ave neighs/atom = 231.579 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.68081553573, Press = 0.870337826132657 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -71253.467 -3089.8427 -73241.115 -3176.0353 333.57427 333.57427 40520.386 40520.386 -117.05161 -118.60255 18000 -71218.831 -3088.3408 -73204.643 -3174.4537 333.26606 333.26606 40551.942 40551.942 -296.61202 -300.54213 Loop time of 147.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.978 hours/ns, 6.779 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.95 | 131.95 | 131.95 | 0.0 | 89.45 Neigh | 1.2953 | 1.2953 | 1.2953 | 0.0 | 0.88 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 0.02 Output | 0.00011636 | 0.00011636 | 0.00011636 | 0.0 | 0.00 Modify | 14.225 | 14.225 | 14.225 | 0.0 | 9.64 Other | | 0.01145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462401 ave 462401 max 462401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462401 Ave neighs/atom = 231.2005 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.79426036918, Press = -1.79012987061844 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -71218.831 -3088.3408 -73204.643 -3174.4537 333.26606 333.26606 40551.942 40551.942 -296.61202 -300.54213 19000 -71301.446 -3091.9233 -73248.465 -3176.354 326.75561 326.75561 40380.874 40380.874 493.47887 500.01746 Loop time of 147.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.038 hours/ns, 6.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.16 | 132.16 | 132.16 | 0.0 | 89.45 Neigh | 1.2984 | 1.2984 | 1.2984 | 0.0 | 0.88 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 0.02 Output | 6.3549e-05 | 6.3549e-05 | 6.3549e-05 | 0.0 | 0.00 Modify | 14.237 | 14.237 | 14.237 | 0.0 | 9.64 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464306 ave 464306 max 464306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464306 Ave neighs/atom = 232.153 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.751716786904, Press = 0.522711550844525 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -71301.446 -3091.9233 -73248.465 -3176.354 326.75561 326.75561 40380.874 40380.874 493.47887 500.01746 20000 -71209.578 -3087.9395 -73240.683 -3176.0166 340.86719 340.86719 40740.33 40740.33 -872.37097 -883.92988 Loop time of 147.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.073 hours/ns, 6.763 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.22 | 132.22 | 132.22 | 0.0 | 89.42 Neigh | 1.3575 | 1.3575 | 1.3575 | 0.0 | 0.92 Comm | 0.03343 | 0.03343 | 0.03343 | 0.0 | 0.02 Output | 7.7205e-05 | 7.7205e-05 | 7.7205e-05 | 0.0 | 0.00 Modify | 14.24 | 14.24 | 14.24 | 0.0 | 9.63 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461075 ave 461075 max 461075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461075 Ave neighs/atom = 230.5375 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 331.833192847662, Press = -0.0699617995458671 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -71209.578 -3087.9395 -73240.683 -3176.0166 340.86719 340.86719 40740.33 40740.33 -872.37097 -883.92988 21000 -71324.36 -3092.917 -73277.446 -3177.6108 327.77389 327.77389 40450.123 40450.123 249.27283 252.57569 Loop time of 147.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.960 hours/ns, 6.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.88 | 131.88 | 131.88 | 0.0 | 89.43 Neigh | 1.2962 | 1.2962 | 1.2962 | 0.0 | 0.88 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 0.02 Output | 6.2588e-05 | 6.2588e-05 | 6.2588e-05 | 0.0 | 0.00 Modify | 14.239 | 14.239 | 14.239 | 0.0 | 9.66 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735 ave 7735 max 7735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462554 ave 462554 max 462554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462554 Ave neighs/atom = 231.277 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 331.798451622417, Press = -3.78719083042129 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -71324.36 -3092.917 -73277.446 -3177.6108 327.77389 327.77389 40450.123 40450.123 249.27283 252.57569 22000 -71253.528 -3089.8454 -73279.357 -3177.6937 339.98182 339.98182 40489.255 40489.255 241.22975 244.42605 Loop time of 147.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.105 hours/ns, 6.758 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.27 | 132.27 | 132.27 | 0.0 | 89.38 Neigh | 1.4143 | 1.4143 | 1.4143 | 0.0 | 0.96 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 0.02 Output | 7.7266e-05 | 7.7266e-05 | 7.7266e-05 | 0.0 | 0.00 Modify | 14.249 | 14.249 | 14.249 | 0.0 | 9.63 Other | | 0.01138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462482 ave 462482 max 462482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462482 Ave neighs/atom = 231.241 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 331.92802931639, Press = 1.54329230205439 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -71253.528 -3089.8454 -73279.357 -3177.6937 339.98182 339.98182 40489.255 40489.255 241.22975 244.42605 23000 -71232.913 -3088.9514 -73197.777 -3174.156 329.7505 329.7505 40533.249 40533.249 -73.583628 -74.558611 Loop time of 147.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.030 hours/ns, 6.770 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.14 | 132.14 | 132.14 | 0.0 | 89.46 Neigh | 1.2958 | 1.2958 | 1.2958 | 0.0 | 0.88 Comm | 0.033236 | 0.033236 | 0.033236 | 0.0 | 0.02 Output | 8.023e-05 | 8.023e-05 | 8.023e-05 | 0.0 | 0.00 Modify | 14.226 | 14.226 | 14.226 | 0.0 | 9.63 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462546 ave 462546 max 462546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462546 Ave neighs/atom = 231.273 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.162667025471, Press = -1.13718595809936 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -71232.913 -3088.9514 -73197.777 -3174.156 329.7505 329.7505 40533.249 40533.249 -73.583628 -74.558611 24000 -71372.722 -3095.0141 -73302.44 -3178.6946 323.85216 323.85216 40531.301 40531.301 -64.504301 -65.358983 Loop time of 147.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.056 hours/ns, 6.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 89.43 Neigh | 1.355 | 1.355 | 1.355 | 0.0 | 0.92 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 0.02 Output | 6.7527e-05 | 6.7527e-05 | 6.7527e-05 | 0.0 | 0.00 Modify | 14.228 | 14.228 | 14.228 | 0.0 | 9.63 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462100 ave 462100 max 462100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462100 Ave neighs/atom = 231.05 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.174864972376, Press = -0.559486511531587 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -71372.722 -3095.0141 -73302.44 -3178.6946 323.85216 323.85216 40531.301 40531.301 -64.504301 -65.358983 25000 -71218.415 -3088.3227 -73242.943 -3176.1146 339.76354 339.76354 40499.681 40499.681 94.50998 95.762237 Loop time of 147.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.08 | 132.08 | 132.08 | 0.0 | 89.46 Neigh | 1.2972 | 1.2972 | 1.2972 | 0.0 | 0.88 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 0.02 Output | 6.1806e-05 | 6.1806e-05 | 6.1806e-05 | 0.0 | 0.00 Modify | 14.224 | 14.224 | 14.224 | 0.0 | 9.63 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463053 ave 463053 max 463053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463053 Ave neighs/atom = 231.5265 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.127037121918, Press = -0.0805012721148695 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -71218.415 -3088.3227 -73242.943 -3176.1146 339.76354 339.76354 40499.681 40499.681 94.50998 95.762237 26000 -71227.042 -3088.6969 -73221.541 -3175.1865 334.72393 334.72393 40614.338 40614.338 -494.71675 -501.27175 Loop time of 147.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.91 | 131.91 | 131.91 | 0.0 | 89.40 Neigh | 1.3554 | 1.3554 | 1.3554 | 0.0 | 0.92 Comm | 0.033309 | 0.033309 | 0.033309 | 0.0 | 0.02 Output | 6.4742e-05 | 6.4742e-05 | 6.4742e-05 | 0.0 | 0.00 Modify | 14.242 | 14.242 | 14.242 | 0.0 | 9.65 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7696 ave 7696 max 7696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461439 ave 461439 max 461439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461439 Ave neighs/atom = 230.7195 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.098256773836, Press = -1.18030456828407 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -71227.042 -3088.6969 -73221.541 -3175.1865 334.72393 334.72393 40614.338 40614.338 -494.71675 -501.27175 27000 -71254.657 -3089.8944 -73205.999 -3174.5126 327.48115 327.48115 40376.564 40376.564 576.75221 584.39417 Loop time of 147.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.029 hours/ns, 6.770 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 89.46 Neigh | 1.2979 | 1.2979 | 1.2979 | 0.0 | 0.88 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 0.02 Output | 5.5966e-05 | 5.5966e-05 | 5.5966e-05 | 0.0 | 0.00 Modify | 14.229 | 14.229 | 14.229 | 0.0 | 9.63 Other | | 0.01146 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7748 ave 7748 max 7748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463526 ave 463526 max 463526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463526 Ave neighs/atom = 231.763 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.163340430703, Press = -1.10941579287643 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -71254.657 -3089.8944 -73205.999 -3174.5126 327.48115 327.48115 40376.564 40376.564 576.75221 584.39417 28000 -71193.138 -3087.2266 -73227.043 -3175.4251 341.33704 341.33704 40612.008 40612.008 -471.59572 -477.84436 Loop time of 147.929 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.091 hours/ns, 6.760 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.29 | 132.29 | 132.29 | 0.0 | 89.43 Neigh | 1.3577 | 1.3577 | 1.3577 | 0.0 | 0.92 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 0.02 Output | 6.0685e-05 | 6.0685e-05 | 6.0685e-05 | 0.0 | 0.00 Modify | 14.232 | 14.232 | 14.232 | 0.0 | 9.62 Other | | 0.01134 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7713 ave 7713 max 7713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461457 ave 461457 max 461457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461457 Ave neighs/atom = 230.7285 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.202720441933, Press = 0.66505088766775 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -71193.138 -3087.2266 -73227.043 -3175.4251 341.33704 341.33704 40612.008 40612.008 -471.59572 -477.84436 29000 -71273.966 -3090.7317 -73282.159 -3177.8152 337.02204 337.02204 40437.856 40437.856 388.17445 393.31776 Loop time of 147.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.024 hours/ns, 6.771 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.14 | 132.14 | 132.14 | 0.0 | 89.47 Neigh | 1.2975 | 1.2975 | 1.2975 | 0.0 | 0.88 Comm | 0.033147 | 0.033147 | 0.033147 | 0.0 | 0.02 Output | 7.1856e-05 | 7.1856e-05 | 7.1856e-05 | 0.0 | 0.00 Modify | 14.204 | 14.204 | 14.204 | 0.0 | 9.62 Other | | 0.01145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461940 ave 461940 max 461940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461940 Ave neighs/atom = 230.97 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.334386609145, Press = -2.59467019869769 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -71273.966 -3090.7317 -73282.159 -3177.8152 337.02204 337.02204 40437.856 40437.856 388.17445 393.31776 30000 -71293.559 -3091.5813 -73270.889 -3177.3264 331.84257 331.84257 40436.001 40436.001 282.02091 285.75768 Loop time of 148.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.130 hours/ns, 6.754 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.41 | 132.41 | 132.41 | 0.0 | 89.43 Neigh | 1.3571 | 1.3571 | 1.3571 | 0.0 | 0.92 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 0.02 Output | 6.4201e-05 | 6.4201e-05 | 6.4201e-05 | 0.0 | 0.00 Modify | 14.251 | 14.251 | 14.251 | 0.0 | 9.62 Other | | 0.01138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7829 ave 7829 max 7829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463232 ave 463232 max 463232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463232 Ave neighs/atom = 231.616 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.440068836156, Press = 2.48504411437131 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -71293.559 -3091.5813 -73270.889 -3177.3264 331.84257 331.84257 40436.001 40436.001 282.02091 285.75768 31000 -71133.508 -3084.6408 -73158.705 -3172.4617 339.87577 339.87577 40693.706 40693.706 -862.68318 -874.11373 Loop time of 147.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.042 hours/ns, 6.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 89.43 Neigh | 1.3562 | 1.3562 | 1.3562 | 0.0 | 0.92 Comm | 0.033287 | 0.033287 | 0.033287 | 0.0 | 0.02 Output | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 | 0.0 | 0.00 Modify | 14.221 | 14.221 | 14.221 | 0.0 | 9.62 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7778 ave 7778 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460424 ave 460424 max 460424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460424 Ave neighs/atom = 230.212 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.573924778421, Press = -1.54019710125662 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -71133.508 -3084.6408 -73158.705 -3172.4617 339.87577 339.87577 40693.706 40693.706 -862.68318 -874.11373 32000 -71290.338 -3091.4416 -73262.43 -3176.9596 330.9636 330.9636 40382.692 40382.692 421.066 426.64513 Loop time of 147.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.106 hours/ns, 6.758 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.41 | 132.41 | 132.41 | 0.0 | 89.48 Neigh | 1.2979 | 1.2979 | 1.2979 | 0.0 | 0.88 Comm | 0.033251 | 0.033251 | 0.033251 | 0.0 | 0.02 Output | 7.1554e-05 | 7.1554e-05 | 7.1554e-05 | 0.0 | 0.00 Modify | 14.226 | 14.226 | 14.226 | 0.0 | 9.61 Other | | 0.01142 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462691 ave 462691 max 462691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462691 Ave neighs/atom = 231.3455 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.624067977283, Press = -0.658937264584309 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -71290.338 -3091.4416 -73262.43 -3176.9596 330.9636 330.9636 40382.692 40382.692 421.066 426.64513 33000 -71331.866 -3093.2424 -73234.298 -3175.7397 319.27301 319.27301 40594.001 40594.001 -483.25044 -489.65351 Loop time of 148.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.169 hours/ns, 6.747 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.52 | 132.52 | 132.52 | 0.0 | 89.42 Neigh | 1.3573 | 1.3573 | 1.3573 | 0.0 | 0.92 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 0.02 Output | 6.6114e-05 | 6.6114e-05 | 6.6114e-05 | 0.0 | 0.00 Modify | 14.284 | 14.284 | 14.284 | 0.0 | 9.64 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7745 ave 7745 max 7745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461304 ave 461304 max 461304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461304 Ave neighs/atom = 230.652 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.641003786135, Press = 0.511964444267769 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -71331.866 -3093.2424 -73234.298 -3175.7397 319.27301 319.27301 40594.001 40594.001 -483.25044 -489.65351 34000 -71242.432 -3089.3642 -73267.175 -3177.1654 339.79955 339.79955 40546.375 40546.375 -98.206969 -99.508211 Loop time of 147.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.929 hours/ns, 6.787 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.73 | 131.73 | 131.73 | 0.0 | 89.41 Neigh | 1.3542 | 1.3542 | 1.3542 | 0.0 | 0.92 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 0.02 Output | 5.844e-05 | 5.844e-05 | 5.844e-05 | 0.0 | 0.00 Modify | 14.211 | 14.211 | 14.211 | 0.0 | 9.64 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461268 ave 461268 max 461268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461268 Ave neighs/atom = 230.634 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.557457676099, Press = -1.48455558523526 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -71242.432 -3089.3642 -73267.175 -3177.1654 339.79955 339.79955 40546.375 40546.375 -98.206969 -99.508211 35000 -71285.442 -3091.2293 -73236.371 -3175.8296 327.41179 327.41179 40400.05 40400.05 363.51197 368.32851 Loop time of 147.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.011 hours/ns, 6.773 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132 | 132 | 132 | 0.0 | 89.41 Neigh | 1.3573 | 1.3573 | 1.3573 | 0.0 | 0.92 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 0.02 Output | 7.9369e-05 | 7.9369e-05 | 7.9369e-05 | 0.0 | 0.00 Modify | 14.235 | 14.235 | 14.235 | 0.0 | 9.64 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7767 ave 7767 max 7767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464009 ave 464009 max 464009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464009 Ave neighs/atom = 232.0045 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.563264354359, Press = 0.875564608623772 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -71285.442 -3091.2293 -73236.371 -3175.8296 327.41179 327.41179 40400.05 40400.05 363.51197 368.32851 36000 -71276.292 -3090.8325 -73254.45 -3176.6136 331.98155 331.98155 40775.826 40775.826 -1069.2544 -1083.422 Loop time of 147.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.920 hours/ns, 6.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.72 | 131.72 | 131.72 | 0.0 | 89.42 Neigh | 1.3542 | 1.3542 | 1.3542 | 0.0 | 0.92 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 0.02 Output | 0.00011392 | 0.00011392 | 0.00011392 | 0.0 | 0.00 Modify | 14.191 | 14.191 | 14.191 | 0.0 | 9.63 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7675 ave 7675 max 7675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460284 ave 460284 max 460284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460284 Ave neighs/atom = 230.142 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.463814172157, Press = -0.864770376953068 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -71276.292 -3090.8325 -73254.45 -3176.6136 331.98155 331.98155 40775.826 40775.826 -1069.2544 -1083.422 37000 -71263.36 -3090.2717 -73285.177 -3177.946 339.30859 339.30859 40396.221 40396.221 645.23206 653.78139 Loop time of 147.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.019 hours/ns, 6.772 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.03 | 132.03 | 132.03 | 0.0 | 89.41 Neigh | 1.3533 | 1.3533 | 1.3533 | 0.0 | 0.92 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.02 Output | 6.9059e-05 | 6.9059e-05 | 6.9059e-05 | 0.0 | 0.00 Modify | 14.244 | 14.244 | 14.244 | 0.0 | 9.65 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463223 ave 463223 max 463223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463223 Ave neighs/atom = 231.6115 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.450845182605, Press = -0.672080775406577 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -71263.36 -3090.2717 -73285.177 -3177.946 339.30859 339.30859 40396.221 40396.221 645.23206 653.78139 38000 -71236.561 -3089.1096 -73178.531 -3173.3214 325.90831 325.90831 40546.104 40546.104 -289.29224 -293.12536 Loop time of 147.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.936 hours/ns, 6.786 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.79 | 131.79 | 131.79 | 0.0 | 89.43 Neigh | 1.2962 | 1.2962 | 1.2962 | 0.0 | 0.88 Comm | 0.033207 | 0.033207 | 0.033207 | 0.0 | 0.02 Output | 6.4721e-05 | 6.4721e-05 | 6.4721e-05 | 0.0 | 0.00 Modify | 14.243 | 14.243 | 14.243 | 0.0 | 9.67 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462061 ave 462061 max 462061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462061 Ave neighs/atom = 231.0305 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.428084453007, Press = 0.318009132770168 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -71236.561 -3089.1096 -73178.531 -3173.3214 325.90831 325.90831 40546.104 40546.104 -289.29224 -293.12536 39000 -71286.768 -3091.2868 -73253.358 -3176.5662 330.04018 330.04018 40530.138 40530.138 -86.311832 -87.455464 Loop time of 147.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.990 hours/ns, 6.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.95 | 131.95 | 131.95 | 0.0 | 89.42 Neigh | 1.3553 | 1.3553 | 1.3553 | 0.0 | 0.92 Comm | 0.033234 | 0.033234 | 0.033234 | 0.0 | 0.02 Output | 5.842e-05 | 5.842e-05 | 5.842e-05 | 0.0 | 0.00 Modify | 14.209 | 14.209 | 14.209 | 0.0 | 9.63 Other | | 0.01145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462742 ave 462742 max 462742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462742 Ave neighs/atom = 231.371 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.413427358611, Press = -1.08241501272878 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -71286.768 -3091.2868 -73253.358 -3176.5662 330.04018 330.04018 40530.138 40530.138 -86.311832 -87.455464 40000 -71188.497 -3087.0254 -73200.073 -3174.2556 337.58989 337.58989 40463.484 40463.484 242.85143 246.06921 Loop time of 147.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.054 hours/ns, 6.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.16 | 132.16 | 132.16 | 0.0 | 89.42 Neigh | 1.3563 | 1.3563 | 1.3563 | 0.0 | 0.92 Comm | 0.033374 | 0.033374 | 0.033374 | 0.0 | 0.02 Output | 7.0793e-05 | 7.0793e-05 | 7.0793e-05 | 0.0 | 0.00 Modify | 14.233 | 14.233 | 14.233 | 0.0 | 9.63 Other | | 0.0114 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463176 ave 463176 max 463176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463176 Ave neighs/atom = 231.588 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.391757130451, Press = 0.361874659201772 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -71188.497 -3087.0254 -73200.073 -3174.2556 337.58989 337.58989 40463.484 40463.484 242.85143 246.06921 41000 -71258.341 -3090.0541 -73254.198 -3176.6027 334.95177 334.95177 40529.915 40529.915 -120.40306 -121.9984 Loop time of 147.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.055 hours/ns, 6.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.15 | 132.15 | 132.15 | 0.0 | 89.41 Neigh | 1.3556 | 1.3556 | 1.3556 | 0.0 | 0.92 Comm | 0.033316 | 0.033316 | 0.033316 | 0.0 | 0.02 Output | 6.6074e-05 | 6.6074e-05 | 6.6074e-05 | 0.0 | 0.00 Modify | 14.247 | 14.247 | 14.247 | 0.0 | 9.64 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462587 ave 462587 max 462587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462587 Ave neighs/atom = 231.2935 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.412140000297, Press = -0.862194352895011 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -71258.341 -3090.0541 -73254.198 -3176.6027 334.95177 334.95177 40529.915 40529.915 -120.40306 -121.9984 42000 -71159.537 -3085.7696 -73146.56 -3171.935 333.46918 333.46918 40499.584 40499.584 76.702111 77.718414 Loop time of 147.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.049 hours/ns, 6.767 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.19 | 132.19 | 132.19 | 0.0 | 89.45 Neigh | 1.296 | 1.296 | 1.296 | 0.0 | 0.88 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 0.02 Output | 7.3939e-05 | 7.3939e-05 | 7.3939e-05 | 0.0 | 0.00 Modify | 14.247 | 14.247 | 14.247 | 0.0 | 9.64 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462429 ave 462429 max 462429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462429 Ave neighs/atom = 231.2145 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.500373104947, Press = -0.0975635031138317 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -71159.537 -3085.7696 -73146.56 -3171.935 333.46918 333.46918 40499.584 40499.584 76.702111 77.718414 43000 -71275.521 -3090.7991 -73282.249 -3177.8191 336.77618 336.77618 40570.535 40570.535 -198.36572 -200.99407 Loop time of 147.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.049 hours/ns, 6.767 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.15 | 132.15 | 132.15 | 0.0 | 89.43 Neigh | 1.3547 | 1.3547 | 1.3547 | 0.0 | 0.92 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 0.02 Output | 7.434e-05 | 7.434e-05 | 7.434e-05 | 0.0 | 0.00 Modify | 14.226 | 14.226 | 14.226 | 0.0 | 9.63 Other | | 0.01149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461723 ave 461723 max 461723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461723 Ave neighs/atom = 230.8615 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.548318287928, Press = -0.360300647864191 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -71275.521 -3090.7991 -73282.249 -3177.8191 336.77618 336.77618 40570.535 40570.535 -198.36572 -200.99407 44000 -71164.282 -3085.9753 -73143.135 -3171.7865 332.09812 332.09812 40538.937 40538.937 -127.57993 -129.27037 Loop time of 147.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.989 hours/ns, 6.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 89.46 Neigh | 1.297 | 1.297 | 1.297 | 0.0 | 0.88 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 0.02 Output | 6.7206e-05 | 6.7206e-05 | 6.7206e-05 | 0.0 | 0.00 Modify | 14.211 | 14.211 | 14.211 | 0.0 | 9.63 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7741 ave 7741 max 7741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462281 ave 462281 max 462281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462281 Ave neighs/atom = 231.1405 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.634654208639, Press = -1.2489681748828 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -71164.282 -3085.9753 -73143.135 -3171.7865 332.09812 332.09812 40538.937 40538.937 -127.57993 -129.27037 45000 -71256.665 -3089.9814 -73246.146 -3176.2535 333.8817 333.8817 40408.532 40408.532 456.33569 462.38213 Loop time of 147.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.069 hours/ns, 6.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.16 | 132.16 | 132.16 | 0.0 | 89.39 Neigh | 1.4142 | 1.4142 | 1.4142 | 0.0 | 0.96 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.02 Output | 6.0373e-05 | 6.0373e-05 | 6.0373e-05 | 0.0 | 0.00 Modify | 14.229 | 14.229 | 14.229 | 0.0 | 9.62 Other | | 0.01145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463450 ave 463450 max 463450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463450 Ave neighs/atom = 231.725 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.744306505336, Press = 0.55692100840865 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -71256.665 -3089.9814 -73246.146 -3176.2535 333.8817 333.8817 40408.532 40408.532 456.33569 462.38213 46000 -71185.114 -3086.8787 -73191.313 -3173.8757 336.68749 336.68749 40702.453 40702.453 -843.40006 -854.57511 Loop time of 147.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 40.996 hours/ns, 6.776 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.97 | 131.97 | 131.97 | 0.0 | 89.42 Neigh | 1.3528 | 1.3528 | 1.3528 | 0.0 | 0.92 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 0.02 Output | 8e-05 | 8e-05 | 8e-05 | 0.0 | 0.00 Modify | 14.217 | 14.217 | 14.217 | 0.0 | 9.63 Other | | 0.01131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460415 ave 460415 max 460415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460415 Ave neighs/atom = 230.2075 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.778312883152, Press = -0.757108245002095 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -71185.114 -3086.8787 -73191.313 -3173.8757 336.68749 336.68749 40702.453 40702.453 -843.40006 -854.57511 47000 -71272.468 -3090.6667 -73237.3 -3175.8699 329.74507 329.74507 40402.33 40402.33 323.55026 327.8373 Loop time of 147.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.012 hours/ns, 6.773 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 89.41 Neigh | 1.355 | 1.355 | 1.355 | 0.0 | 0.92 Comm | 0.033328 | 0.033328 | 0.033328 | 0.0 | 0.02 Output | 5.867e-05 | 5.867e-05 | 5.867e-05 | 0.0 | 0.00 Modify | 14.23 | 14.23 | 14.23 | 0.0 | 9.64 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463534 ave 463534 max 463534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463534 Ave neighs/atom = 231.767 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.795867606785, Press = -0.871519176405746 Setting up Verlet run ... Unit style : real Current step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -71272.468 -3090.6667 -73237.3 -3175.8699 329.74507 329.74507 40402.33 40402.33 323.55026 327.8373 48000 -71234.873 -3089.0364 -73192.429 -3173.9241 328.52403 328.52403 40493.212 40493.212 -18.900023 -19.150448 Loop time of 147.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.084 hours/ns, 6.761 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.26 | 132.26 | 132.26 | 0.0 | 89.42 Neigh | 1.3567 | 1.3567 | 1.3567 | 0.0 | 0.92 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 0.02 Output | 7.3228e-05 | 7.3228e-05 | 7.3228e-05 | 0.0 | 0.00 Modify | 14.239 | 14.239 | 14.239 | 0.0 | 9.63 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462569 ave 462569 max 462569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462569 Ave neighs/atom = 231.2845 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.873408202041, Press = 0.424619592346669 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -71234.873 -3089.0364 -73192.429 -3173.9241 328.52403 328.52403 40493.212 40493.212 -18.900023 -19.150448 49000 -71246.059 -3089.5215 -73238.401 -3175.9176 334.36188 334.36188 40567.621 40567.621 -284.89431 -288.66916 Loop time of 147.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.957 hours/ns, 6.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.82 | 131.82 | 131.82 | 0.0 | 89.40 Neigh | 1.3541 | 1.3541 | 1.3541 | 0.0 | 0.92 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 0.02 Output | 6.3529e-05 | 6.3529e-05 | 6.3529e-05 | 0.0 | 0.00 Modify | 14.227 | 14.227 | 14.227 | 0.0 | 9.65 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7724 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461546 ave 461546 max 461546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461546 Ave neighs/atom = 230.773 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.882707599655, Press = -0.599612957455007 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -71246.059 -3089.5215 -73238.401 -3175.9176 334.36188 334.36188 40567.621 40567.621 -284.89431 -288.66916 50000 -71235.571 -3089.0667 -73232.196 -3175.6486 335.08071 335.08071 40412.352 40412.352 414.75252 420.24799 Loop time of 147.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 89.41 Neigh | 1.3584 | 1.3584 | 1.3584 | 0.0 | 0.92 Comm | 0.033458 | 0.033458 | 0.033458 | 0.0 | 0.02 Output | 5.7729e-05 | 5.7729e-05 | 5.7729e-05 | 0.0 | 0.00 Modify | 14.237 | 14.237 | 14.237 | 0.0 | 9.64 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7849 ave 7849 max 7849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463332 ave 463332 max 463332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463332 Ave neighs/atom = 231.666 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 332.881687025059, Press = -0.163526369961637 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -71235.571 -3089.0667 -73232.196 -3175.6486 335.08071 335.08071 40412.352 40412.352 414.75252 420.24799 51000 -71312.059 -3092.3835 -73283.986 -3177.8944 330.93593 330.93593 40596.01 40596.01 -241.05812 -244.25214 Loop time of 147.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.058 hours/ns, 6.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.23 | 132.23 | 132.23 | 0.0 | 89.46 Neigh | 1.2988 | 1.2988 | 1.2988 | 0.0 | 0.88 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 0.02 Output | 7.2887e-05 | 7.2887e-05 | 7.2887e-05 | 0.0 | 0.00 Modify | 14.232 | 14.232 | 14.232 | 0.0 | 9.63 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462096 ave 462096 max 462096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462096 Ave neighs/atom = 231.048 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.828684762151, Press = 0.164898175219301 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -71312.059 -3092.3835 -73283.986 -3177.8944 330.93593 330.93593 40596.01 40596.01 -241.05812 -244.25214 52000 -71209.678 -3087.9439 -73229.167 -3175.5172 338.91788 338.91788 40564.951 40564.951 -262.94028 -266.42423 Loop time of 147.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.037 hours/ns, 6.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 89.38 Neigh | 1.4148 | 1.4148 | 1.4148 | 0.0 | 0.96 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 0.02 Output | 6.364e-05 | 6.364e-05 | 6.364e-05 | 0.0 | 0.00 Modify | 14.225 | 14.225 | 14.225 | 0.0 | 9.63 Other | | 0.01136 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7740 ave 7740 max 7740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462020 ave 462020 max 462020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462020 Ave neighs/atom = 231.01 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.881786514301, Press = -2.35178933221394 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -71209.678 -3087.9439 -73229.167 -3175.5172 338.91788 338.91788 40564.951 40564.951 -262.94028 -266.42423 53000 -71228.098 -3088.7427 -73234.932 -3175.7672 336.794 336.794 40403.015 40403.015 449.44382 455.39895 Loop time of 147.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.094 hours/ns, 6.760 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.33 | 132.33 | 132.33 | 0.0 | 89.45 Neigh | 1.3001 | 1.3001 | 1.3001 | 0.0 | 0.88 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 0.02 Output | 6.8529e-05 | 6.8529e-05 | 6.8529e-05 | 0.0 | 0.00 Modify | 14.262 | 14.262 | 14.262 | 0.0 | 9.64 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7824 ave 7824 max 7824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464300 ave 464300 max 464300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464300 Ave neighs/atom = 232.15 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.917070949301, Press = 0.823315101997156 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -71228.098 -3088.7427 -73234.932 -3175.7672 336.794 336.794 40403.015 40403.015 449.44382 455.39895 54000 -71282.721 -3091.1113 -73248.698 -3176.3642 329.93722 329.93722 40610.349 40610.349 -371.45505 -376.37683 Loop time of 147.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.002 hours/ns, 6.775 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 89.44 Neigh | 1.2983 | 1.2983 | 1.2983 | 0.0 | 0.88 Comm | 0.033397 | 0.033397 | 0.033397 | 0.0 | 0.02 Output | 6.1546e-05 | 6.1546e-05 | 6.1546e-05 | 0.0 | 0.00 Modify | 14.251 | 14.251 | 14.251 | 0.0 | 9.65 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7725 ave 7725 max 7725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460881 ave 460881 max 460881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460881 Ave neighs/atom = 230.4405 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.979561051355, Press = -0.517140573688239 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -71282.721 -3091.1113 -73248.698 -3176.3642 329.93722 329.93722 40610.349 40610.349 -371.45505 -376.37683 55000 -71229.899 -3088.8207 -73221.069 -3175.166 334.16526 334.16526 40433.44 40433.44 203.71102 206.41019 Loop time of 147.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.065 hours/ns, 6.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.2 | 132.2 | 132.2 | 0.0 | 89.43 Neigh | 1.3575 | 1.3575 | 1.3575 | 0.0 | 0.92 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.02 Output | 7.2096e-05 | 7.2096e-05 | 7.2096e-05 | 0.0 | 0.00 Modify | 14.231 | 14.231 | 14.231 | 0.0 | 9.63 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7707 ave 7707 max 7707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463056 ave 463056 max 463056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463056 Ave neighs/atom = 231.528 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.014647006579, Press = -0.307092489824148 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -71229.899 -3088.8207 -73221.069 -3175.166 334.16526 334.16526 40433.44 40433.44 203.71102 206.41019 56000 -71222.886 -3088.5166 -73213.469 -3174.8365 334.06672 334.06672 40555.9 40555.9 -266.04273 -269.5678 Loop time of 148.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.135 hours/ns, 6.753 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.44 | 132.44 | 132.44 | 0.0 | 89.43 Neigh | 1.3598 | 1.3598 | 1.3598 | 0.0 | 0.92 Comm | 0.033297 | 0.033297 | 0.033297 | 0.0 | 0.02 Output | 6.9631e-05 | 6.9631e-05 | 6.9631e-05 | 0.0 | 0.00 Modify | 14.244 | 14.244 | 14.244 | 0.0 | 9.62 Other | | 0.01138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462801 ave 462801 max 462801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462801 Ave neighs/atom = 231.4005 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.090079378499, Press = 0.39883379120757 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -71222.886 -3088.5166 -73213.469 -3174.8365 334.06672 334.06672 40555.9 40555.9 -266.04273 -269.5678 57000 -71252.816 -3089.8145 -73205.414 -3174.4872 327.69186 327.69186 40532.212 40532.212 -326.98132 -331.31383 Loop time of 147.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.95 | 131.95 | 131.95 | 0.0 | 89.43 Neigh | 1.3561 | 1.3561 | 1.3561 | 0.0 | 0.92 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.02 Output | 8.002e-05 | 8.002e-05 | 8.002e-05 | 0.0 | 0.00 Modify | 14.199 | 14.199 | 14.199 | 0.0 | 9.62 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7631 ave 7631 max 7631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461278 ave 461278 max 461278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461278 Ave neighs/atom = 230.639 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.091766684376, Press = -1.26064079644844 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -71252.816 -3089.8145 -73205.414 -3174.4872 327.69186 327.69186 40532.212 40532.212 -326.98132 -331.31383 58000 -71324.965 -3092.9432 -73233.219 -3175.6929 320.25 320.25 40300.704 40300.704 760.02798 770.09835 Loop time of 148.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.178 hours/ns, 6.746 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.52 | 132.52 | 132.52 | 0.0 | 89.39 Neigh | 1.4206 | 1.4206 | 1.4206 | 0.0 | 0.96 Comm | 0.033483 | 0.033483 | 0.033483 | 0.0 | 0.02 Output | 6.6706e-05 | 6.6706e-05 | 6.6706e-05 | 0.0 | 0.00 Modify | 14.259 | 14.259 | 14.259 | 0.0 | 9.62 Other | | 0.01135 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853 ave 7853 max 7853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464590 ave 464590 max 464590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464590 Ave neighs/atom = 232.295 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.127512714706, Press = 0.642820197290437 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp ess v_P_metal 58000 -71474.227 -3099.4158 -73337.542 -3180.2168 312.70812 312.70812 40391.576 40391.576 541.15269 548.32296 59000 -71508.2 -3100.889 -73330.31 -3179.9032 305.79285 305.79285 40713.427 40713.427 -1022.0247 -1035.5665 Loop time of 145.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.340 hours/ns, 6.886 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.74 | 129.74 | 129.74 | 0.0 | 89.34 Neigh | 1.2937 | 1.2937 | 1.2937 | 0.0 | 0.89 Comm | 0.033216 | 0.033216 | 0.033216 | 0.0 | 0.02 Output | 4.797e-05 | 4.797e-05 | 4.797e-05 | 0.0 | 0.00 Modify | 14.147 | 14.147 | 14.147 | 0.0 | 9.74 Other | | 0.01001 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460037 ave 460037 max 460037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460037 Ave neighs/atom = 230.0185 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.582591339049, Press = 0.275342243943051 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -71508.2 -3100.889 -73330.31 -3179.9032 305.79285 305.79285 40713.427 40713.427 -1022.0247 -1035.5665 60000 -71523.578 -3101.5559 -73416.226 -3183.6288 317.63082 317.63082 40372.663 40372.663 618.93359 627.13446 Loop time of 145.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.410 hours/ns, 6.874 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 89.36 Neigh | 1.2954 | 1.2954 | 1.2954 | 0.0 | 0.89 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 0.02 Output | 4.818e-05 | 4.818e-05 | 4.818e-05 | 0.0 | 0.00 Modify | 14.143 | 14.143 | 14.143 | 0.0 | 9.72 Other | | 0.01005 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7934 ave 7934 max 7934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463534 ave 463534 max 463534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463534 Ave neighs/atom = 231.767 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.536447555475, Press = 1.04349773846103 Setting up Verlet run ... Unit style : real Current step : 60000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -71523.578 -3101.5559 -73416.226 -3183.6288 317.63082 317.63082 40372.663 40372.663 618.93359 627.13446 61000 -71521.162 -3101.4511 -73358.84 -3181.1404 308.40569 308.40569 40623.502 40623.502 -535.99563 -543.09757 Loop time of 146.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.590 ns/day, 40.671 hours/ns, 6.830 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 89.40 Neigh | 1.2985 | 1.2985 | 1.2985 | 0.0 | 0.89 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 0.02 Output | 5.2428e-05 | 5.2428e-05 | 5.2428e-05 | 0.0 | 0.00 Modify | 14.172 | 14.172 | 14.172 | 0.0 | 9.68 Other | | 0.01104 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7834 ave 7834 max 7834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461237 ave 461237 max 461237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461237 Ave neighs/atom = 230.6185 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.54395255128, Press = 0.8983908964206 Setting up Verlet run ... Unit style : real Current step : 61000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -71521.162 -3101.4511 -73358.84 -3181.1404 308.40569 308.40569 40623.502 40623.502 -535.99563 -543.09757 62000 -71526.478 -3101.6816 -73367.625 -3181.5213 308.9878 308.9878 40381.938 40381.938 469.25099 475.46856 Loop time of 146.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.592 ns/day, 40.561 hours/ns, 6.848 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 89.39 Neigh | 1.2974 | 1.2974 | 1.2974 | 0.0 | 0.89 Comm | 0.034241 | 0.034241 | 0.034241 | 0.0 | 0.02 Output | 4.9393e-05 | 4.9393e-05 | 4.9393e-05 | 0.0 | 0.00 Modify | 14.148 | 14.148 | 14.148 | 0.0 | 9.69 Other | | 0.01055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853 ave 7853 max 7853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463340 ave 463340 max 463340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463340 Ave neighs/atom = 231.67 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.528044671509, Press = 0.641864988110562 Setting up Verlet run ... Unit style : real Current step : 62000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -71526.478 -3101.6816 -73367.625 -3181.5213 308.9878 308.9878 40381.938 40381.938 469.25099 475.46856 63000 -71486.762 -3099.9594 -73374.107 -3181.8024 316.74095 316.74095 40659.28 40659.28 -652.15297 -660.79399 Loop time of 145.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.365 hours/ns, 6.882 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.89 | 129.89 | 129.89 | 0.0 | 89.39 Neigh | 1.2372 | 1.2372 | 1.2372 | 0.0 | 0.85 Comm | 0.033532 | 0.033532 | 0.033532 | 0.0 | 0.02 Output | 5.6216e-05 | 5.6216e-05 | 5.6216e-05 | 0.0 | 0.00 Modify | 14.14 | 14.14 | 14.14 | 0.0 | 9.73 Other | | 0.01023 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461389 ave 461389 max 461389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461389 Ave neighs/atom = 230.6945 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.526583894087, Press = 0.964422235744679 Setting up Verlet run ... Unit style : real Current step : 63000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -71486.762 -3099.9594 -73374.107 -3181.8024 316.74095 316.74095 40659.28 40659.28 -652.15297 -660.79399 64000 -71562.561 -3103.2463 -73400.57 -3182.9499 308.46113 308.46113 40335.328 40335.328 767.21127 777.37682 Loop time of 145.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.320 hours/ns, 6.889 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.73 | 129.73 | 129.73 | 0.0 | 89.38 Neigh | 1.2364 | 1.2364 | 1.2364 | 0.0 | 0.85 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 0.02 Output | 4.6949e-05 | 4.6949e-05 | 4.6949e-05 | 0.0 | 0.00 Modify | 14.14 | 14.14 | 14.14 | 0.0 | 9.74 Other | | 0.01015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7848 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463009 ave 463009 max 463009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463009 Ave neighs/atom = 231.5045 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.493370732773, Press = 0.427352573183095 Setting up Verlet run ... Unit style : real Current step : 64000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -71562.561 -3103.2463 -73400.57 -3182.9499 308.46113 308.46113 40335.328 40335.328 767.21127 777.37682 65000 -71515.779 -3101.2177 -73400.671 -3182.9543 316.3292 316.3292 40654.264 40654.264 -478.56577 -484.90677 Loop time of 150.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.802 hours/ns, 6.645 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.86 | 134.86 | 134.86 | 0.0 | 89.62 Neigh | 1.36 | 1.36 | 1.36 | 0.0 | 0.90 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.02 Output | 5.859e-05 | 5.859e-05 | 5.859e-05 | 0.0 | 0.00 Modify | 14.219 | 14.219 | 14.219 | 0.0 | 9.45 Other | | 0.0109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460165 ave 460165 max 460165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460165 Ave neighs/atom = 230.0825 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.499956911261, Press = 1.15945186697468 Setting up Verlet run ... Unit style : real Current step : 65000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -71515.779 -3101.2177 -73400.671 -3182.9543 316.3292 316.3292 40654.264 40654.264 -478.56577 -484.90677 66000 -71565.896 -3103.3909 -73426.332 -3184.0671 312.22508 312.22508 40415.61 40415.61 483.70332 490.11239 Loop time of 144.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.245 hours/ns, 6.902 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.41 | 129.41 | 129.41 | 0.0 | 89.32 Neigh | 1.2933 | 1.2933 | 1.2933 | 0.0 | 0.89 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 0.02 Output | 4.8471e-05 | 4.8471e-05 | 4.8471e-05 | 0.0 | 0.00 Modify | 14.133 | 14.133 | 14.133 | 0.0 | 9.75 Other | | 0.01011 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7832 ave 7832 max 7832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462194 ave 462194 max 462194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462194 Ave neighs/atom = 231.097 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.491241062232, Press = 0.360338218324729 Setting up Verlet run ... Unit style : real Current step : 66000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -71565.896 -3103.3909 -73426.332 -3184.0671 312.22508 312.22508 40415.61 40415.61 483.70332 490.11239 67000 -71403.529 -3096.3501 -73327.943 -3179.8005 322.96195 322.96195 40597.096 40597.096 -318.38917 -322.60783 Loop time of 145.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.312 hours/ns, 6.891 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.66 | 129.66 | 129.66 | 0.0 | 89.34 Neigh | 1.2878 | 1.2878 | 1.2878 | 0.0 | 0.89 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 0.02 Output | 4.1588e-05 | 4.1588e-05 | 4.1588e-05 | 0.0 | 0.00 Modify | 14.132 | 14.132 | 14.132 | 0.0 | 9.74 Other | | 0.01013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7731 ave 7731 max 7731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461129 ave 461129 max 461129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461129 Ave neighs/atom = 230.5645 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.527216264352, Press = 1.03992258535594 Setting up Verlet run ... Unit style : real Current step : 67000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -71403.529 -3096.3501 -73327.943 -3179.8005 322.96195 322.96195 40597.096 40597.096 -318.38917 -322.60783 68000 -71498.303 -3100.4598 -73393.719 -3182.6529 318.09552 318.09552 40507.036 40507.036 141.2276 143.09887 Loop time of 144.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.205 hours/ns, 6.909 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.33 | 129.33 | 129.33 | 0.0 | 89.36 Neigh | 1.2324 | 1.2324 | 1.2324 | 0.0 | 0.85 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 0.02 Output | 0.00014563 | 0.00014563 | 0.00014563 | 0.0 | 0.00 Modify | 14.131 | 14.131 | 14.131 | 0.0 | 9.76 Other | | 0.01008 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461439 ave 461439 max 461439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461439 Ave neighs/atom = 230.7195 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.547905436486, Press = 0.376308360279135 Setting up Verlet run ... Unit style : real Current step : 68000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -71498.303 -3100.4598 -73393.719 -3182.6529 318.09552 318.09552 40507.036 40507.036 141.2276 143.09887 69000 -71508.552 -3100.9043 -73400.242 -3182.9357 317.47011 317.47011 40591.273 40591.273 -153.13225 -155.16125 Loop time of 145.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.454 hours/ns, 6.866 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.18 | 130.18 | 130.18 | 0.0 | 89.39 Neigh | 1.2395 | 1.2395 | 1.2395 | 0.0 | 0.85 Comm | 0.03397 | 0.03397 | 0.03397 | 0.0 | 0.02 Output | 5.1026e-05 | 5.1026e-05 | 5.1026e-05 | 0.0 | 0.00 Modify | 14.173 | 14.173 | 14.173 | 0.0 | 9.73 Other | | 0.01034 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461239 ave 461239 max 461239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461239 Ave neighs/atom = 230.6195 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.568926966301, Press = 0.880701324484109 Setting up Verlet run ... Unit style : real Current step : 69000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -71508.552 -3100.9043 -73400.242 -3182.9357 317.47011 317.47011 40591.273 40591.273 -153.13225 -155.16125 70000 -71429.527 -3097.4774 -73320.734 -3179.4879 317.38911 317.38911 40486.267 40486.267 57.741869 58.506949 Loop time of 145.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.350 hours/ns, 6.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.76 | 129.76 | 129.76 | 0.0 | 89.33 Neigh | 1.296 | 1.296 | 1.296 | 0.0 | 0.89 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 0.02 Output | 5.0946e-05 | 5.0946e-05 | 5.0946e-05 | 0.0 | 0.00 Modify | 14.16 | 14.16 | 14.16 | 0.0 | 9.75 Other | | 0.01002 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462219 ave 462219 max 462219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462219 Ave neighs/atom = 231.1095 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.592036502824, Press = 0.378518454953741 Setting up Verlet run ... Unit style : real Current step : 70000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -71429.527 -3097.4774 -73320.734 -3179.4879 317.38911 317.38911 40486.267 40486.267 57.741869 58.506949 71000 -71540.22 -3102.2775 -73358.341 -3181.1187 305.12361 305.12361 40599.008 40599.008 -374.22954 -379.18808 Loop time of 147.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.980 hours/ns, 6.778 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 89.51 Neigh | 1.2359 | 1.2359 | 1.2359 | 0.0 | 0.84 Comm | 0.033438 | 0.033438 | 0.033438 | 0.0 | 0.02 Output | 5.9092e-05 | 5.9092e-05 | 5.9092e-05 | 0.0 | 0.00 Modify | 14.197 | 14.197 | 14.197 | 0.0 | 9.62 Other | | 0.01024 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461518 ave 461518 max 461518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461518 Ave neighs/atom = 230.759 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.637079777825, Press = 0.529080218089989 Setting up Verlet run ... Unit style : real Current step : 71000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -71540.22 -3102.2775 -73358.341 -3181.1187 305.12361 305.12361 40599.008 40599.008 -374.22954 -379.18808 72000 -71440.486 -3097.9527 -73327.979 -3179.8021 316.76583 316.76583 40427.375 40427.375 377.65217 382.65606 Loop time of 145.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.381 hours/ns, 6.879 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.88 | 129.88 | 129.88 | 0.0 | 89.34 Neigh | 1.2937 | 1.2937 | 1.2937 | 0.0 | 0.89 Comm | 0.035896 | 0.035896 | 0.035896 | 0.0 | 0.02 Output | 5.4653e-05 | 5.4653e-05 | 5.4653e-05 | 0.0 | 0.00 Modify | 14.15 | 14.15 | 14.15 | 0.0 | 9.73 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7815 ave 7815 max 7815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463183 ave 463183 max 463183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463183 Ave neighs/atom = 231.5915 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.67215646112, Press = 0.865009769737881 Setting up Verlet run ... Unit style : real Current step : 72000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -71440.486 -3097.9527 -73327.979 -3179.8021 316.76583 316.76583 40427.375 40427.375 377.65217 382.65606 73000 -71535.439 -3102.0702 -73341.843 -3180.4033 303.15715 303.15715 40602.793 40602.793 -372.53584 -377.47194 Loop time of 145.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.314 hours/ns, 6.890 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.71 | 129.71 | 129.71 | 0.0 | 89.38 Neigh | 1.234 | 1.234 | 1.234 | 0.0 | 0.85 Comm | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.02 Output | 4.8791e-05 | 4.8791e-05 | 4.8791e-05 | 0.0 | 0.00 Modify | 14.138 | 14.138 | 14.138 | 0.0 | 9.74 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460664 ave 460664 max 460664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460664 Ave neighs/atom = 230.332 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.700048751485, Press = 0.331084031347225 Setting up Verlet run ... Unit style : real Current step : 73000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -71535.439 -3102.0702 -73341.843 -3180.4033 303.15715 303.15715 40602.793 40602.793 -372.53584 -377.47194 74000 -71567.373 -3103.455 -73376.271 -3181.8963 303.57582 303.57582 40367.553 40367.553 581.68127 589.38854 Loop time of 155.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.158 hours/ns, 6.436 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.88 | 139.88 | 139.88 | 0.0 | 90.03 Neigh | 1.1776 | 1.1776 | 1.1776 | 0.0 | 0.76 Comm | 0.036064 | 0.036064 | 0.036064 | 0.0 | 0.02 Output | 5.2018e-05 | 5.2018e-05 | 5.2018e-05 | 0.0 | 0.00 Modify | 14.261 | 14.261 | 14.261 | 0.0 | 9.18 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7847 ave 7847 max 7847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463882 ave 463882 max 463882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463882 Ave neighs/atom = 231.941 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 312.664735748917, Press = 1.14694849803687 Setting up Verlet run ... Unit style : real Current step : 74000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -71567.373 -3103.455 -73376.271 -3181.8963 303.57582 303.57582 40367.553 40367.553 581.68127 589.38854 75000 -71453.509 -3098.5174 -73347.213 -3180.6362 317.80818 317.80818 40689.212 40689.212 -738.01281 -747.79148 Loop time of 145.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.351 hours/ns, 6.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 89.33 Neigh | 1.2936 | 1.2936 | 1.2936 | 0.0 | 0.89 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 0.02 Output | 5.1267e-05 | 5.1267e-05 | 5.1267e-05 | 0.0 | 0.00 Modify | 14.154 | 14.154 | 14.154 | 0.0 | 9.74 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459802 ave 459802 max 459802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459802 Ave neighs/atom = 229.901 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.671811894434, Press = -0.0658196757409081 Setting up Verlet run ... Unit style : real Current step : 75000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -71453.509 -3098.5174 -73347.213 -3180.6362 317.80818 317.80818 40689.212 40689.212 -738.01281 -747.79148 76000 -71563.567 -3103.29 -73409.079 -3183.3189 309.72029 309.72029 40442.047 40442.047 284.91441 288.68953 Loop time of 148.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.209 hours/ns, 6.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.87 | 132.87 | 132.87 | 0.0 | 89.57 Neigh | 1.2375 | 1.2375 | 1.2375 | 0.0 | 0.83 Comm | 0.036098 | 0.036098 | 0.036098 | 0.0 | 0.02 Output | 4.6016e-05 | 4.6016e-05 | 4.6016e-05 | 0.0 | 0.00 Modify | 14.195 | 14.195 | 14.195 | 0.0 | 9.57 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7781 ave 7781 max 7781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462666 ave 462666 max 462666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462666 Ave neighs/atom = 231.333 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.659572420387, Press = 0.93508232436029 Setting up Verlet run ... Unit style : real Current step : 76000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -71563.567 -3103.29 -73409.079 -3183.3189 309.72029 309.72029 40442.047 40442.047 284.91441 288.68953 77000 -71481.814 -3099.7448 -73309.693 -3179.0091 306.76119 306.76119 40578.807 40578.807 -514.57754 -521.39569 Loop time of 145.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.475 hours/ns, 6.863 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.19 | 130.19 | 130.19 | 0.0 | 89.35 Neigh | 1.2977 | 1.2977 | 1.2977 | 0.0 | 0.89 Comm | 0.035703 | 0.035703 | 0.035703 | 0.0 | 0.02 Output | 5.6506e-05 | 5.6506e-05 | 5.6506e-05 | 0.0 | 0.00 Modify | 14.177 | 14.177 | 14.177 | 0.0 | 9.73 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7677 ave 7677 max 7677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460644 ave 460644 max 460644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460644 Ave neighs/atom = 230.322 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.669314524705, Press = 0.316513433279619 Setting up Verlet run ... Unit style : real Current step : 77000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -71481.814 -3099.7448 -73309.693 -3179.0091 306.76119 306.76119 40578.807 40578.807 -514.57754 -521.39569 78000 -71547.542 -3102.5951 -73388.733 -3182.4367 308.99524 308.99524 40402.985 40402.985 321.17378 325.42933 Loop time of 145.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.481 hours/ns, 6.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 89.41 Neigh | 1.24 | 1.24 | 1.24 | 0.0 | 0.85 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 0.02 Output | 5.302e-05 | 5.302e-05 | 5.302e-05 | 0.0 | 0.00 Modify | 14.15 | 14.15 | 14.15 | 0.0 | 9.71 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462023 ave 462023 max 462023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462023 Ave neighs/atom = 231.0115 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.635918643204, Press = 0.742263450851587 Setting up Verlet run ... Unit style : real Current step : 78000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -71547.542 -3102.5951 -73388.733 -3182.4367 308.99524 308.99524 40402.985 40402.985 321.17378 325.42933 79000 -71519.133 -3101.3631 -73343.003 -3180.4536 306.08823 306.08823 40643.984 40643.984 -758.29465 -768.34205 Loop time of 145.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.495 hours/ns, 6.860 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 89.34 Neigh | 1.297 | 1.297 | 1.297 | 0.0 | 0.89 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.02 Output | 5.8571e-05 | 5.8571e-05 | 5.8571e-05 | 0.0 | 0.00 Modify | 14.203 | 14.203 | 14.203 | 0.0 | 9.74 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7600 ave 7600 max 7600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460311 ave 460311 max 460311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460311 Ave neighs/atom = 230.1555 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.634862137043, Press = 0.382751816825579 Setting up Verlet run ... Unit style : real Current step : 79000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -71519.133 -3101.3631 -73343.003 -3180.4536 306.08823 306.08823 40643.984 40643.984 -758.29465 -768.34205 80000 -71540.207 -3102.277 -73378.695 -3182.0013 308.54153 308.54153 40290.324 40290.324 893.33404 905.17071 Loop time of 145.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.497 hours/ns, 6.859 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 89.36 Neigh | 1.2981 | 1.2981 | 1.2981 | 0.0 | 0.89 Comm | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.02 Output | 5.1708e-05 | 5.1708e-05 | 5.1708e-05 | 0.0 | 0.00 Modify | 14.172 | 14.172 | 14.172 | 0.0 | 9.72 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7767 ave 7767 max 7767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463517 ave 463517 max 463517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463517 Ave neighs/atom = 231.7585 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.604784435852, Press = 0.870812031928167 Setting up Verlet run ... Unit style : real Current step : 80000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -71540.207 -3102.277 -73378.695 -3182.0013 308.54153 308.54153 40290.324 40290.324 893.33404 905.17071 81000 -71511.663 -3101.0392 -73388.167 -3182.4121 314.92153 314.92153 40817.43 40817.43 -1377.8045 -1396.0605 Loop time of 145.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.502 hours/ns, 6.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 89.36 Neigh | 1.2968 | 1.2968 | 1.2968 | 0.0 | 0.89 Comm | 0.035659 | 0.035659 | 0.035659 | 0.0 | 0.02 Output | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 | 0.0 | 0.00 Modify | 14.173 | 14.173 | 14.173 | 0.0 | 9.72 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 458248 ave 458248 max 458248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458248 Ave neighs/atom = 229.124 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.6476370807, Press = 0.425027302373664 Setting up Verlet run ... Unit style : real Current step : 81000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -71511.663 -3101.0392 -73388.167 -3182.4121 314.92153 314.92153 40817.43 40817.43 -1377.8045 -1396.0605 82000 -71429.518 -3097.477 -73351.5 -3180.8221 322.55388 322.55388 40411.055 40411.055 512.58893 519.38073 Loop time of 152.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.264 hours/ns, 6.572 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.57 | 136.57 | 136.57 | 0.0 | 89.76 Neigh | 1.2992 | 1.2992 | 1.2992 | 0.0 | 0.85 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 0.02 Output | 4.9894e-05 | 4.9894e-05 | 4.9894e-05 | 0.0 | 0.00 Modify | 14.233 | 14.233 | 14.233 | 0.0 | 9.35 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462069 ave 462069 max 462069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462069 Ave neighs/atom = 231.0345 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.672671750661, Press = 0.689345244438481 Setting up Verlet run ... Unit style : real Current step : 82000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -71429.518 -3097.477 -73351.5 -3180.8221 322.55388 322.55388 40411.055 40411.055 512.58893 519.38073 83000 -71529.849 -3101.8278 -73408.851 -3183.309 315.34086 315.34086 40557.877 40557.877 -89.468499 -90.653956 Loop time of 144.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.081 hours/ns, 6.930 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.91 | 128.91 | 128.91 | 0.0 | 89.34 Neigh | 1.1774 | 1.1774 | 1.1774 | 0.0 | 0.82 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.02 Output | 5.2579e-05 | 5.2579e-05 | 5.2579e-05 | 0.0 | 0.00 Modify | 14.155 | 14.155 | 14.155 | 0.0 | 9.81 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460492 ave 460492 max 460492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460492 Ave neighs/atom = 230.246 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 312.68555761327, Press = 0.488961650860195 Setting up Verlet run ... Unit style : real Current step : 83000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -71529.849 -3101.8278 -73408.851 -3183.309 315.34086 315.34086 40557.877 40557.877 -89.468498 -90.653956 84000 -71613.801 -3105.4683 -73422.859 -3183.9165 303.60253 303.60253 40491.271 40491.271 109.81955 111.27466 Loop time of 143.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.870 hours/ns, 6.967 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.17 | 128.17 | 128.17 | 0.0 | 89.30 Neigh | 1.1801 | 1.1801 | 1.1801 | 0.0 | 0.82 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.02 Output | 5.1066e-05 | 5.1066e-05 | 5.1066e-05 | 0.0 | 0.00 Modify | 14.138 | 14.138 | 14.138 | 0.0 | 9.85 Other | | 0.01017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7754 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460943 ave 460943 max 460943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460943 Ave neighs/atom = 230.4715 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 312.682456611131, Press = 0.630543862808177 Setting up Verlet run ... Unit style : real Current step : 84000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -71613.801 -3105.4683 -73422.859 -3183.9165 303.60253 303.60253 40491.271 40491.271 109.81955 111.27466 85000 -71500.799 -3100.5681 -73340.173 -3180.3309 308.69027 308.69027 40554.78 40554.78 -107.87939 -109.30879 Loop time of 143.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.887 hours/ns, 6.964 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.16 | 128.16 | 128.16 | 0.0 | 89.25 Neigh | 1.2383 | 1.2383 | 1.2383 | 0.0 | 0.86 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.02 Output | 4.824e-05 | 4.824e-05 | 4.824e-05 | 0.0 | 0.00 Modify | 14.152 | 14.152 | 14.152 | 0.0 | 9.86 Other | | 0.01004 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7656 ave 7656 max 7656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461137 ave 461137 max 461137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461137 Ave neighs/atom = 230.5685 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.655465648154, Press = 0.639326345031927 Setting up Verlet run ... Unit style : real Current step : 85000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -71500.799 -3100.5681 -73340.173 -3180.3309 308.69027 308.69027 40554.78 40554.78 -107.87939 -109.30879 86000 -71579.506 -3103.9811 -73450.526 -3185.1162 314.00131 314.00131 40458.342 40458.342 288.11213 291.92962 Loop time of 143.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.947 hours/ns, 6.954 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.32 | 128.32 | 128.32 | 0.0 | 89.23 Neigh | 1.2953 | 1.2953 | 1.2953 | 0.0 | 0.90 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 0.02 Output | 5.1567e-05 | 5.1567e-05 | 5.1567e-05 | 0.0 | 0.00 Modify | 14.155 | 14.155 | 14.155 | 0.0 | 9.84 Other | | 0.01012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461572 ave 461572 max 461572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461572 Ave neighs/atom = 230.786 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.656203469714, Press = 0.548605647174573 Setting up Verlet run ... Unit style : real Current step : 86000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -71579.506 -3103.9811 -73450.526 -3185.1162 314.00131 314.00131 40458.342 40458.342 288.11213 291.92962 87000 -71522.946 -3101.5285 -73377.909 -3181.9673 311.30657 311.30657 40537.567 40537.567 -31.001956 -31.412732 Loop time of 143.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.930 hours/ns, 6.957 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.32 | 128.32 | 128.32 | 0.0 | 89.26 Neigh | 1.2368 | 1.2368 | 1.2368 | 0.0 | 0.86 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 0.02 Output | 4.2771e-05 | 4.2771e-05 | 4.2771e-05 | 0.0 | 0.00 Modify | 14.152 | 14.152 | 14.152 | 0.0 | 9.84 Other | | 0.01008 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7599 ave 7599 max 7599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461513 ave 461513 max 461513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461513 Ave neighs/atom = 230.7565 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.621764231572, Press = 0.646130318929372 Setting up Verlet run ... Unit style : real Current step : 87000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -71522.946 -3101.5285 -73377.909 -3181.9673 311.30657 311.30657 40537.567 40537.567 -31.001956 -31.412732 88000 -71492.413 -3100.2044 -73385.852 -3182.3117 317.76365 317.76365 40455.271 40455.271 369.73182 374.63076 Loop time of 143.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.854 hours/ns, 6.970 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.1 | 128.1 | 128.1 | 0.0 | 89.29 Neigh | 1.1763 | 1.1763 | 1.1763 | 0.0 | 0.82 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 0.02 Output | 5.5494e-05 | 5.5494e-05 | 5.5494e-05 | 0.0 | 0.00 Modify | 14.151 | 14.151 | 14.151 | 0.0 | 9.86 Other | | 0.0101 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461169 ave 461169 max 461169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461169 Ave neighs/atom = 230.5845 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 312.624053085354, Press = 0.225545629343925 Setting up Verlet run ... Unit style : real Current step : 88000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -71492.413 -3100.2044 -73385.852 -3182.3117 317.76365 317.76365 40455.271 40455.271 369.73182 374.63076 89000 -71578.111 -3103.9206 -73418.621 -3183.7327 308.88098 308.88098 40648.059 40648.059 -534.21532 -541.29367 Loop time of 143.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.922 hours/ns, 6.958 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.28 | 128.28 | 128.28 | 0.0 | 89.26 Neigh | 1.2359 | 1.2359 | 1.2359 | 0.0 | 0.86 Comm | 0.033177 | 0.033177 | 0.033177 | 0.0 | 0.02 Output | 4.7429e-05 | 4.7429e-05 | 4.7429e-05 | 0.0 | 0.00 Modify | 14.157 | 14.157 | 14.157 | 0.0 | 9.85 Other | | 0.009903 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460228 ave 460228 max 460228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460228 Ave neighs/atom = 230.114 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.589753802195, Press = 0.970320583759878 Setting up Verlet run ... Unit style : real Current step : 89000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -71578.111 -3103.9206 -73418.621 -3183.7327 308.88098 308.88098 40648.059 40648.059 -534.21532 -541.29367 90000 -71484.374 -3099.8558 -73383.077 -3182.1914 318.64699 318.64699 40401.551 40401.551 587.15944 594.9393 Loop time of 143.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.874 hours/ns, 6.966 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.15 | 128.15 | 128.15 | 0.0 | 89.27 Neigh | 1.2344 | 1.2344 | 1.2344 | 0.0 | 0.86 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 0.02 Output | 4.793e-05 | 4.793e-05 | 4.793e-05 | 0.0 | 0.00 Modify | 14.121 | 14.121 | 14.121 | 0.0 | 9.84 Other | | 0.009845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777 ave 7777 max 7777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461595 ave 461595 max 461595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461595 Ave neighs/atom = 230.7975 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.57681883242, Press = 0.0353419139974296 Setting up Verlet run ... Unit style : real Current step : 90000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -71484.374 -3099.8558 -73383.077 -3182.1914 318.64699 318.64699 40401.551 40401.551 587.15944 594.9393 91000 -71454.025 -3098.5398 -73344.373 -3180.513 317.24492 317.24492 40538.925 40538.925 -82.118902 -83.206978 Loop time of 144.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.037 hours/ns, 6.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.62 | 128.62 | 128.62 | 0.0 | 89.24 Neigh | 1.2974 | 1.2974 | 1.2974 | 0.0 | 0.90 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.02 Output | 4.761e-05 | 4.761e-05 | 4.761e-05 | 0.0 | 0.00 Modify | 14.172 | 14.172 | 14.172 | 0.0 | 9.83 Other | | 0.009889 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7713 ave 7713 max 7713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461315 ave 461315 max 461315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461315 Ave neighs/atom = 230.6575 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.568961260872, Press = 0.943499596981194 Setting up Verlet run ... Unit style : real Current step : 91000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -71454.025 -3098.5398 -73344.373 -3180.513 317.24492 317.24492 40538.925 40538.925 -82.118902 -83.206978 92000 -71553.456 -3102.8515 -73359.325 -3181.1614 303.06746 303.06746 40530.15 40530.15 -183.23787 -185.66577 Loop time of 143.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.923 hours/ns, 6.958 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.3 | 128.3 | 128.3 | 0.0 | 89.27 Neigh | 1.2366 | 1.2366 | 1.2366 | 0.0 | 0.86 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 0.02 Output | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 | 0.0 | 0.00 Modify | 14.143 | 14.143 | 14.143 | 0.0 | 9.84 Other | | 0.009821 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461110 ave 461110 max 461110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461110 Ave neighs/atom = 230.555 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.573949054149, Press = 0.346715224945918 Setting up Verlet run ... Unit style : real Current step : 92000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -71553.456 -3102.8515 -73359.325 -3181.1614 303.06746 303.06746 40530.15 40530.15 -183.23787 -185.66577 93000 -71504.904 -3100.7461 -73348.315 -3180.684 309.36788 309.36788 40521.771 40521.771 -70.043499 -70.971575 Loop time of 144.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.007 hours/ns, 6.943 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.53 | 128.53 | 128.53 | 0.0 | 89.24 Neigh | 1.2989 | 1.2989 | 1.2989 | 0.0 | 0.90 Comm | 0.033306 | 0.033306 | 0.033306 | 0.0 | 0.02 Output | 5.0094e-05 | 5.0094e-05 | 5.0094e-05 | 0.0 | 0.00 Modify | 14.152 | 14.152 | 14.152 | 0.0 | 9.83 Other | | 0.009824 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461758 ave 461758 max 461758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461758 Ave neighs/atom = 230.879 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.585887439096, Press = 0.675863479491811 Setting up Verlet run ... Unit style : real Current step : 93000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -71504.904 -3100.7461 -73348.315 -3180.684 309.36788 309.36788 40521.771 40521.771 -70.043499 -70.971575 94000 -71563.34 -3103.2801 -73391.899 -3182.574 306.8754 306.8754 40509.422 40509.422 -70.641787 -71.577791 Loop time of 143.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.960 hours/ns, 6.951 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.43 | 128.43 | 128.43 | 0.0 | 89.28 Neigh | 1.2374 | 1.2374 | 1.2374 | 0.0 | 0.86 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 0.02 Output | 4.9593e-05 | 4.9593e-05 | 4.9593e-05 | 0.0 | 0.00 Modify | 14.141 | 14.141 | 14.141 | 0.0 | 9.83 Other | | 0.009876 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685 ave 7685 max 7685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460552 ave 460552 max 460552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460552 Ave neighs/atom = 230.276 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.590864376799, Press = 0.111931716340462 Setting up Verlet run ... Unit style : real Current step : 94000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -71563.34 -3103.2801 -73391.899 -3182.574 306.8754 306.8754 40509.422 40509.422 -70.641787 -71.577791 95000 -71456.707 -3098.6561 -73378.68 -3182.0007 322.55234 322.55234 40419.237 40419.237 454.16287 460.18053 Loop time of 144.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.029 hours/ns, 6.939 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.68 | 128.68 | 128.68 | 0.0 | 89.29 Neigh | 1.2391 | 1.2391 | 1.2391 | 0.0 | 0.86 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 0.02 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 14.146 | 14.146 | 14.146 | 0.0 | 9.82 Other | | 0.009878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463763 ave 463763 max 463763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463763 Ave neighs/atom = 231.8815 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.612945430845, Press = 1.20838747983145 Setting up Verlet run ... Unit style : real Current step : 95000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -71456.707 -3098.6561 -73378.68 -3182.0007 322.55234 322.55234 40419.237 40419.237 454.16287 460.18053 96000 -71517.552 -3101.2946 -73401.348 -3182.9837 316.1453 316.1453 40569.453 40569.453 -182.70943 -185.13033 Loop time of 143.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.989 hours/ns, 6.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.45 | 128.45 | 128.45 | 0.0 | 89.22 Neigh | 1.3554 | 1.3554 | 1.3554 | 0.0 | 0.94 Comm | 0.033354 | 0.033354 | 0.033354 | 0.0 | 0.02 Output | 5.1326e-05 | 5.1326e-05 | 5.1326e-05 | 0.0 | 0.00 Modify | 14.114 | 14.114 | 14.114 | 0.0 | 9.80 Other | | 0.009839 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7637 ave 7637 max 7637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460803 ave 460803 max 460803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460803 Ave neighs/atom = 230.4015 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.634510411053, Press = 0.133246124609994 Setting up Verlet run ... Unit style : real Current step : 96000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -71517.552 -3101.2946 -73401.348 -3182.9837 316.1453 316.1453 40569.453 40569.453 -182.70943 -185.13033 97000 -71493.033 -3100.2313 -73371.74 -3181.6998 315.29127 315.29127 40451.639 40451.639 183.33254 185.7617 Loop time of 144.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.011 hours/ns, 6.943 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.56 | 128.56 | 128.56 | 0.0 | 89.25 Neigh | 1.2977 | 1.2977 | 1.2977 | 0.0 | 0.90 Comm | 0.033306 | 0.033306 | 0.033306 | 0.0 | 0.02 Output | 3.9424e-05 | 3.9424e-05 | 3.9424e-05 | 0.0 | 0.00 Modify | 14.14 | 14.14 | 14.14 | 0.0 | 9.82 Other | | 0.009797 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462422 ave 462422 max 462422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462422 Ave neighs/atom = 231.211 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.645848300974, Press = 0.578050157569514 Setting up Verlet run ... Unit style : real Current step : 97000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -71493.033 -3100.2313 -73371.74 -3181.6998 315.29127 315.29127 40451.639 40451.639 183.33254 185.7617 98000 -71403.231 -3096.3371 -73299.127 -3178.551 318.1759 318.1759 40559.486 40559.486 -265.53124 -269.04953 Loop time of 143.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.916 hours/ns, 6.959 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.25 | 128.25 | 128.25 | 0.0 | 89.25 Neigh | 1.2347 | 1.2347 | 1.2347 | 0.0 | 0.86 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 0.02 Output | 5.0154e-05 | 5.0154e-05 | 5.0154e-05 | 0.0 | 0.00 Modify | 14.17 | 14.17 | 14.17 | 0.0 | 9.86 Other | | 0.009892 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461135 ave 461135 max 461135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461135 Ave neighs/atom = 230.5675 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.653276483781, Press = 0.186119028650987 Setting up Verlet run ... Unit style : real Current step : 98000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -71403.231 -3096.3371 -73299.127 -3178.551 318.1759 318.1759 40559.486 40559.486 -265.53124 -269.04953 99000 -71532.518 -3101.9435 -73382.169 -3182.152 310.41497 310.41497 40429.873 40429.873 354.20045 358.89361 Loop time of 144.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.058 hours/ns, 6.934 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.69 | 128.69 | 128.69 | 0.0 | 89.24 Neigh | 1.2971 | 1.2971 | 1.2971 | 0.0 | 0.90 Comm | 0.033271 | 0.033271 | 0.033271 | 0.0 | 0.02 Output | 5.0525e-05 | 5.0525e-05 | 5.0525e-05 | 0.0 | 0.00 Modify | 14.176 | 14.176 | 14.176 | 0.0 | 9.83 Other | | 0.009849 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7778 ave 7778 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462403 ave 462403 max 462403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462403 Ave neighs/atom = 231.2015 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.690534947848, Press = 0.801476374797661 Setting up Verlet run ... Unit style : real Current step : 99000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -71532.518 -3101.9435 -73382.169 -3182.152 310.41497 310.41497 40429.873 40429.873 354.20045 358.89361 100000 -71433.119 -3097.6332 -73359.002 -3181.1474 323.20864 323.20864 40604.447 40604.447 -407.68986 -413.09175 Loop time of 143.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.933 hours/ns, 6.956 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.31 | 128.31 | 128.31 | 0.0 | 89.25 Neigh | 1.295 | 1.295 | 1.295 | 0.0 | 0.90 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 0.02 Output | 4.6698e-05 | 4.6698e-05 | 4.6698e-05 | 0.0 | 0.00 Modify | 14.112 | 14.112 | 14.112 | 0.0 | 9.82 Other | | 0.009859 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460234 ave 460234 max 460234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460234 Ave neighs/atom = 230.117 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.701626683637, Press = -0.118465390776565 Setting up Verlet run ... Unit style : real Current step : 100000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -71433.119 -3097.6332 -73359.002 -3181.1474 323.20864 323.20864 40604.447 40604.447 -407.68986 -413.09175 101000 -71541.982 -3102.3539 -73333.613 -3180.0464 300.67796 300.67796 40378.108 40378.108 401.9243 407.2498 Loop time of 144.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.054 hours/ns, 6.935 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.67 | 128.67 | 128.67 | 0.0 | 89.23 Neigh | 1.2987 | 1.2987 | 1.2987 | 0.0 | 0.90 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 0.02 Output | 5.4172e-05 | 5.4172e-05 | 5.4172e-05 | 0.0 | 0.00 Modify | 14.181 | 14.181 | 14.181 | 0.0 | 9.83 Other | | 0.009865 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463630 ave 463630 max 463630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463630 Ave neighs/atom = 231.815 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.728289609155, Press = 1.33090942599584 Setting up Verlet run ... Unit style : real Current step : 101000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -71541.982 -3102.3539 -73333.613 -3180.0464 300.67796 300.67796 40378.108 40378.108 401.9243 407.2498 102000 -71471.179 -3099.2837 -73325.595 -3179.6987 311.2146 311.2146 40570.61 40570.61 -131.06524 -132.80186 Loop time of 143.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.904 hours/ns, 6.961 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.14 | 128.14 | 128.14 | 0.0 | 89.20 Neigh | 1.3522 | 1.3522 | 1.3522 | 0.0 | 0.94 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 0.02 Output | 4.0877e-05 | 4.0877e-05 | 4.0877e-05 | 0.0 | 0.00 Modify | 14.117 | 14.117 | 14.117 | 0.0 | 9.83 Other | | 0.009847 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461637 ave 461637 max 461637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461637 Ave neighs/atom = 230.8185 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.752934362872, Press = 0.352715093840545 Setting up Verlet run ... Unit style : real Current step : 102000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -71471.179 -3099.2837 -73325.595 -3179.6987 311.2146 311.2146 40570.61 40570.61 -131.06524 -132.80186 103000 -71573.934 -3103.7395 -73383.474 -3182.2086 303.68345 303.68345 40434.43 40434.43 282.14493 285.88336 Loop time of 144.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.038 hours/ns, 6.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.62 | 128.62 | 128.62 | 0.0 | 89.24 Neigh | 1.2972 | 1.2972 | 1.2972 | 0.0 | 0.90 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 0.02 Output | 5.299e-05 | 5.299e-05 | 5.299e-05 | 0.0 | 0.00 Modify | 14.174 | 14.174 | 14.174 | 0.0 | 9.83 Other | | 0.009831 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7734 ave 7734 max 7734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462565 ave 462565 max 462565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462565 Ave neighs/atom = 231.2825 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.76786156522, Press = 0.565713262422808 Setting up Verlet run ... Unit style : real Current step : 103000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -71573.934 -3103.7395 -73383.474 -3182.2086 303.68345 303.68345 40434.43 40434.43 282.14493 285.88336 104000 -71437.033 -3097.8029 -73290.112 -3178.16 310.99021 310.99021 40563.399 40563.399 -254.674 -258.04843 Loop time of 143.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.983 hours/ns, 6.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.51 | 128.51 | 128.51 | 0.0 | 89.28 Neigh | 1.2358 | 1.2358 | 1.2358 | 0.0 | 0.86 Comm | 0.033243 | 0.033243 | 0.033243 | 0.0 | 0.02 Output | 5.4422e-05 | 5.4422e-05 | 5.4422e-05 | 0.0 | 0.00 Modify | 14.151 | 14.151 | 14.151 | 0.0 | 9.83 Other | | 0.009951 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461181 ave 461181 max 461181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461181 Ave neighs/atom = 230.5905 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.783124903439, Press = 0.271056399400037 Setting up Verlet run ... Unit style : real Current step : 104000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -71437.033 -3097.8029 -73290.112 -3178.16 310.99021 310.99021 40563.399 40563.399 -254.674 -258.04843 105000 -71520.294 -3101.4135 -73348.537 -3180.6936 306.82227 306.82227 40369.377 40369.377 550.68845 557.98507 Loop time of 144.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.017 hours/ns, 6.941 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.58 | 128.58 | 128.58 | 0.0 | 89.25 Neigh | 1.2967 | 1.2967 | 1.2967 | 0.0 | 0.90 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 0.02 Output | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 | 0.0 | 0.00 Modify | 14.142 | 14.142 | 14.142 | 0.0 | 9.82 Other | | 0.009835 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735 ave 7735 max 7735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463905 ave 463905 max 463905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463905 Ave neighs/atom = 231.9525 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.817155129559, Press = 0.7411339529173 Setting up Verlet run ... Unit style : real Current step : 105000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -71520.294 -3101.4135 -73348.537 -3180.6936 306.82227 306.82227 40369.377 40369.377 550.68845 557.98507 106000 -71469.127 -3099.1947 -73354.418 -3180.9486 316.39619 316.39619 40764.054 40764.054 -1053.338 -1067.2947 Loop time of 143.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 89.22 Neigh | 1.2941 | 1.2941 | 1.2941 | 0.0 | 0.90 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 0.02 Output | 4.6918e-05 | 4.6918e-05 | 4.6918e-05 | 0.0 | 0.00 Modify | 14.153 | 14.153 | 14.153 | 0.0 | 9.85 Other | | 0.009864 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459089 ave 459089 max 459089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459089 Ave neighs/atom = 229.5445 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.8195390963, Press = 0.177199081921895 Setting up Verlet run ... Unit style : real Current step : 106000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -71469.127 -3099.1947 -73354.418 -3180.9486 316.39619 316.39619 40764.054 40764.054 -1053.338 -1067.2947 107000 -71530.993 -3101.8774 -73396.342 -3182.7666 313.04957 313.04957 40368.554 40368.554 606.66606 614.70438 Loop time of 143.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.992 hours/ns, 6.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.44 | 128.44 | 128.44 | 0.0 | 89.21 Neigh | 1.3557 | 1.3557 | 1.3557 | 0.0 | 0.94 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 0.02 Output | 4.4964e-05 | 4.4964e-05 | 4.4964e-05 | 0.0 | 0.00 Modify | 14.134 | 14.134 | 14.134 | 0.0 | 9.82 Other | | 0.009777 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7909 ave 7909 max 7909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463888 ave 463888 max 463888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463888 Ave neighs/atom = 231.944 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.853524052587, Press = 0.713765547036832 Setting up Verlet run ... Unit style : real Current step : 107000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -71530.993 -3101.8774 -73396.342 -3182.7666 313.04957 313.04957 40368.554 40368.554 606.66606 614.70438 108000 -71454.458 -3098.5586 -73354.207 -3180.9394 318.82252 318.82252 40645.167 40645.167 -547.37331 -554.62601 Loop time of 143.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.993 hours/ns, 6.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.5 | 128.5 | 128.5 | 0.0 | 89.25 Neigh | 1.2969 | 1.2969 | 1.2969 | 0.0 | 0.90 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 0.02 Output | 5.0245e-05 | 5.0245e-05 | 5.0245e-05 | 0.0 | 0.00 Modify | 14.137 | 14.137 | 14.137 | 0.0 | 9.82 Other | | 0.009693 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460525 ave 460525 max 460525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460525 Ave neighs/atom = 230.2625 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.868808616414, Press = 0.422875997563292 Setting up Verlet run ... Unit style : real Current step : 108000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -71454.458 -3098.5586 -73354.207 -3180.9394 318.82252 318.82252 40645.167 40645.167 -547.37331 -554.62601 109000 -71550.805 -3102.7365 -73401.6 -3182.9946 310.60705 310.60705 40346.656 40346.656 597.69138 605.61079 Loop time of 143.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.994 hours/ns, 6.945 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.55 | 128.55 | 128.55 | 0.0 | 89.29 Neigh | 1.2363 | 1.2363 | 1.2363 | 0.0 | 0.86 Comm | 0.032563 | 0.032563 | 0.032563 | 0.0 | 0.02 Output | 0.00014085 | 0.00014085 | 0.00014085 | 0.0 | 0.00 Modify | 14.147 | 14.147 | 14.147 | 0.0 | 9.83 Other | | 0.009394 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463649 ave 463649 max 463649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463649 Ave neighs/atom = 231.8245 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.889739573992, Press = 0.477579854353907 Setting up Verlet run ... Unit style : real Current step : 109000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -71550.805 -3102.7365 -73401.6 -3182.9946 310.60705 310.60705 40346.656 40346.656 597.69138 605.61079 110000 -71403.428 -3096.3457 -73297.967 -3178.5007 317.94831 317.94831 40638.768 40638.768 -640.84672 -649.33794 Loop time of 143.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.986 hours/ns, 6.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.46 | 128.46 | 128.46 | 0.0 | 89.24 Neigh | 1.2941 | 1.2941 | 1.2941 | 0.0 | 0.90 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 0.02 Output | 4.5486e-05 | 4.5486e-05 | 4.5486e-05 | 0.0 | 0.00 Modify | 14.15 | 14.15 | 14.15 | 0.0 | 9.83 Other | | 0.009341 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461868 ave 461868 max 461868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461868 Ave neighs/atom = 230.934 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.905103001023, Press = 0.42065868639613 Setting up Verlet run ... Unit style : real Current step : 110000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -71403.428 -3096.3457 -73297.967 -3178.5007 317.94831 317.94831 40638.768 40638.768 -640.84672 -649.33794 111000 -71546.076 -3102.5315 -73369.922 -3181.6209 306.08441 306.08441 40494.378 40494.378 44.482191 45.07158 Loop time of 143.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.897 hours/ns, 6.962 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.15 | 128.15 | 128.15 | 0.0 | 89.22 Neigh | 1.2939 | 1.2939 | 1.2939 | 0.0 | 0.90 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 0.02 Output | 4.5696e-05 | 4.5696e-05 | 4.5696e-05 | 0.0 | 0.00 Modify | 14.145 | 14.145 | 14.145 | 0.0 | 9.85 Other | | 0.009383 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7765 ave 7765 max 7765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462124 ave 462124 max 462124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462124 Ave neighs/atom = 231.062 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.920607034999, Press = 0.613917624575932 Setting up Verlet run ... Unit style : real Current step : 111000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -71546.076 -3102.5315 -73369.922 -3181.6209 306.08441 306.08441 40494.378 40494.378 44.482191 45.07158 112000 -71477.726 -3099.5675 -73354.223 -3180.9402 314.9205 314.9205 40510.17 40510.17 -43.72941 -44.308824 Loop time of 143.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.35 | 128.35 | 128.35 | 0.0 | 89.30 Neigh | 1.2335 | 1.2335 | 1.2335 | 0.0 | 0.86 Comm | 0.032556 | 0.032556 | 0.032556 | 0.0 | 0.02 Output | 4.1949e-05 | 4.1949e-05 | 4.1949e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.82 Other | | 0.009421 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462428 ave 462428 max 462428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462428 Ave neighs/atom = 231.214 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.943479647183, Press = 0.379942662307975 Setting up Verlet run ... Unit style : real Current step : 112000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -71477.726 -3099.5675 -73354.223 -3180.9402 314.9205 314.9205 40510.17 40510.17 -43.72941 -44.308824 113000 -71499.384 -3100.5067 -73373.726 -3181.7859 314.55875 314.55875 40530.667 40530.667 -11.965858 -12.124405 Loop time of 143.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.887 hours/ns, 6.964 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.13 | 128.13 | 128.13 | 0.0 | 89.23 Neigh | 1.2909 | 1.2909 | 1.2909 | 0.0 | 0.90 Comm | 0.032693 | 0.032693 | 0.032693 | 0.0 | 0.02 Output | 5.0806e-05 | 5.0806e-05 | 5.0806e-05 | 0.0 | 0.00 Modify | 14.132 | 14.132 | 14.132 | 0.0 | 9.84 Other | | 0.009444 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7755 ave 7755 max 7755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461816 ave 461816 max 461816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461816 Ave neighs/atom = 230.908 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.925844112929, Press = 0.475095357068414 Setting up Verlet run ... Unit style : real Current step : 113000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -71499.384 -3100.5067 -73373.726 -3181.7859 314.55875 314.55875 40530.667 40530.667 -11.965858 -12.124405 114000 -71584.156 -3104.1828 -73385.314 -3182.2884 302.27666 302.27666 40486.652 40486.652 -23.753982 -24.068722 Loop time of 143.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.913 hours/ns, 6.960 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.25 | 128.25 | 128.25 | 0.0 | 89.25 Neigh | 1.2898 | 1.2898 | 1.2898 | 0.0 | 0.90 Comm | 0.032593 | 0.032593 | 0.032593 | 0.0 | 0.02 Output | 4.9623e-05 | 4.9623e-05 | 4.9623e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.82 Other | | 0.009383 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7740 ave 7740 max 7740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462620 ave 462620 max 462620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462620 Ave neighs/atom = 231.31 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.918321254404, Press = 0.328178513894412 Setting up Verlet run ... Unit style : real Current step : 114000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -71584.156 -3104.1828 -73385.314 -3182.2884 302.27666 302.27666 40486.652 40486.652 -23.753982 -24.068722 115000 -71471.095 -3099.28 -73326.168 -3179.7236 311.32505 311.32505 40568.632 40568.632 -319.96778 -324.20736 Loop time of 143.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.897 hours/ns, 6.962 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.21 | 128.21 | 128.21 | 0.0 | 89.27 Neigh | 1.2365 | 1.2365 | 1.2365 | 0.0 | 0.86 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 0.02 Output | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 | 0.0 | 0.00 Modify | 14.137 | 14.137 | 14.137 | 0.0 | 9.84 Other | | 0.009433 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462037 ave 462037 max 462037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462037 Ave neighs/atom = 231.0185 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.90906604614, Press = 0.542580420000057 Setting up Verlet run ... Unit style : real Current step : 115000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -71471.095 -3099.28 -73326.168 -3179.7236 311.32505 311.32505 40568.632 40568.632 -319.96779 -324.20736 116000 -71477.069 -3099.5391 -73334.567 -3180.0878 311.73191 311.73191 40453.978 40453.978 248.94245 252.24094 Loop time of 143.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.853 hours/ns, 6.970 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.09 | 128.09 | 128.09 | 0.0 | 89.28 Neigh | 1.2341 | 1.2341 | 1.2341 | 0.0 | 0.86 Comm | 0.032493 | 0.032493 | 0.032493 | 0.0 | 0.02 Output | 4.5405e-05 | 4.5405e-05 | 4.5405e-05 | 0.0 | 0.00 Modify | 14.11 | 14.11 | 14.11 | 0.0 | 9.83 Other | | 0.009402 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7805 ave 7805 max 7805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462169 ave 462169 max 462169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462169 Ave neighs/atom = 231.0845 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.910829593519, Press = 0.27255235040786 Setting up Verlet run ... Unit style : real Current step : 116000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -71477.069 -3099.5391 -73334.567 -3180.0878 311.73191 311.73191 40453.978 40453.978 248.94245 252.24094 117000 -71520.839 -3101.4371 -73373.779 -3181.7882 310.96684 310.96684 40525.394 40525.394 -33.982608 -34.432878 Loop time of 143.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.988 hours/ns, 6.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.49 | 128.49 | 128.49 | 0.0 | 89.26 Neigh | 1.2977 | 1.2977 | 1.2977 | 0.0 | 0.90 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 0.02 Output | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 | 0.0 | 0.00 Modify | 14.122 | 14.122 | 14.122 | 0.0 | 9.81 Other | | 0.009385 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461574 ave 461574 max 461574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461574 Ave neighs/atom = 230.787 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.935313245867, Press = 0.413696728745484 Setting up Verlet run ... Unit style : real Current step : 117000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -71520.839 -3101.4371 -73373.779 -3181.7882 310.96684 310.96684 40525.394 40525.394 -33.982608 -34.432878 118000 -71503.807 -3100.6985 -73364.495 -3181.3856 312.2673 312.2673 40535.789 40535.789 -162.57569 -164.72982 Loop time of 143.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.949 hours/ns, 6.953 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.42 | 128.42 | 128.42 | 0.0 | 89.29 Neigh | 1.2361 | 1.2361 | 1.2361 | 0.0 | 0.86 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 0.02 Output | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 | 0.0 | 0.00 Modify | 14.121 | 14.121 | 14.121 | 0.0 | 9.82 Other | | 0.009355 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461357 ave 461357 max 461357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461357 Ave neighs/atom = 230.6785 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.936235195867, Press = 0.194322107735484 Setting up Verlet run ... Unit style : real Current step : 118000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -71503.807 -3100.6985 -73364.495 -3181.3856 312.2673 312.2673 40535.789 40535.789 -162.57569 -164.72982 119000 -71560.006 -3103.1355 -73388.16 -3182.4118 306.80729 306.80729 40441.136 40441.136 248.02058 251.30685 Loop time of 144.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.046 hours/ns, 6.936 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.68 | 128.68 | 128.68 | 0.0 | 89.26 Neigh | 1.2954 | 1.2954 | 1.2954 | 0.0 | 0.90 Comm | 0.032636 | 0.032636 | 0.032636 | 0.0 | 0.02 Output | 4.785e-05 | 4.785e-05 | 4.785e-05 | 0.0 | 0.00 Modify | 14.15 | 14.15 | 14.15 | 0.0 | 9.82 Other | | 0.009387 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462167 ave 462167 max 462167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462167 Ave neighs/atom = 231.0835 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.932840801018, Press = 0.68844196005292 Setting up Verlet run ... Unit style : real Current step : 119000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -71560.006 -3103.1355 -73388.16 -3182.4118 306.80729 306.80729 40441.136 40441.136 248.02058 251.30685 120000 -71531.53 -3101.9007 -73363.707 -3181.3514 307.48241 307.48241 40618.971 40618.971 -592.80461 -600.65927 Loop time of 143.745 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.929 hours/ns, 6.957 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.3 | 128.3 | 128.3 | 0.0 | 89.26 Neigh | 1.2962 | 1.2962 | 1.2962 | 0.0 | 0.90 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 0.02 Output | 5.1016e-05 | 5.1016e-05 | 5.1016e-05 | 0.0 | 0.00 Modify | 14.107 | 14.107 | 14.107 | 0.0 | 9.81 Other | | 0.009364 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459755 ave 459755 max 459755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459755 Ave neighs/atom = 229.8775 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.926063117626, Press = 0.0298391017794353 Setting up Verlet run ... Unit style : real Current step : 120000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -71531.53 -3101.9007 -73363.707 -3181.3514 307.48241 307.48241 40618.971 40618.971 -592.80461 -600.65927 121000 -71488.169 -3100.0204 -73376.991 -3181.9275 316.98892 316.98892 40389.816 40389.816 593.77095 601.63841 Loop time of 144.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.065 hours/ns, 6.933 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.74 | 128.74 | 128.74 | 0.0 | 89.26 Neigh | 1.2984 | 1.2984 | 1.2984 | 0.0 | 0.90 Comm | 0.032726 | 0.032726 | 0.032726 | 0.0 | 0.02 Output | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 | 0.0 | 0.00 Modify | 14.155 | 14.155 | 14.155 | 0.0 | 9.81 Other | | 0.009349 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462683 ave 462683 max 462683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462683 Ave neighs/atom = 231.3415 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.948669865363, Press = 0.653141347193174 Setting up Verlet run ... Unit style : real Current step : 121000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -71488.169 -3100.0204 -73376.991 -3181.9275 316.98892 316.98892 40389.816 40389.816 593.77095 601.63841 122000 -71548.106 -3102.6195 -73387.234 -3182.3717 308.64906 308.64906 40611.82 40611.82 -509.09021 -515.83565 Loop time of 143.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.954 hours/ns, 6.952 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.37 | 128.37 | 128.37 | 0.0 | 89.25 Neigh | 1.2907 | 1.2907 | 1.2907 | 0.0 | 0.90 Comm | 0.032582 | 0.032582 | 0.032582 | 0.0 | 0.02 Output | 4.0677e-05 | 4.0677e-05 | 4.0677e-05 | 0.0 | 0.00 Modify | 14.128 | 14.128 | 14.128 | 0.0 | 9.82 Other | | 0.009394 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460389 ave 460389 max 460389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460389 Ave neighs/atom = 230.1945 Neighbor list builds = 22 Dangerous builds = 0 40512.60hs/atom = 230.2405 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.845106859282, Press = 0.185192532962989 Setting up Verlet run ... Unit style : real Current step : 122000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -71867.147 -3116.4544 -73553.027 -3189.5611 282.9303 282.9303 40481.875 40481.875 0.84853318 0.85977625 123000 -71727.516 -3110.3995 -73487.122 -3186.7032 295.30331 295.30331 40556.872 40556.872 -186.59902 -189.07146 Loop time of 143.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.947 hours/ns, 6.954 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.47 | 128.47 | 128.47 | 0.0 | 89.34 Neigh | 1.1779 | 1.1779 | 1.1779 | 0.0 | 0.82 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 0.02 Output | 5.4823e-05 | 5.4823e-05 | 5.4823e-05 | 0.0 | 0.00 Modify | 14.115 | 14.115 | 14.115 | 0.0 | 9.82 Other | | 0.01008 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7718 ave 7718 max 7718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459780 ave 459780 max 459780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459780 Ave neighs/atom = 229.89 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.836909276729, Press = -0.231750672720034 Setting up Verlet run ... Unit style : real Current step : 123000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -71727.516 -3110.3995 -73487.122 -3186.7032 295.30331 295.30331 40556.872 40556.872 -186.59902 -189.07146 124000 -71734.419 -3110.6988 -73524.656 -3188.3308 300.44396 300.44396 40564.298 40564.298 -194.67676 -197.25623 Loop time of 148.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.227 hours/ns, 6.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.92 | 132.92 | 132.92 | 0.0 | 89.56 Neigh | 1.238 | 1.238 | 1.238 | 0.0 | 0.83 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 0.02 Output | 5.0595e-05 | 5.0595e-05 | 5.0595e-05 | 0.0 | 0.00 Modify | 14.213 | 14.213 | 14.213 | 0.0 | 9.58 Other | | 0.01048 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460430 ave 460430 max 460430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460430 Ave neighs/atom = 230.215 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.828875257918, Press = 0.544035625574346 Setting up Verlet run ... Unit style : real Current step : 124000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -71734.419 -3110.6988 -73524.656 -3188.3308 300.44396 300.44396 40564.298 40564.298 -194.67676 -197.25623 125000 -71790.503 -3113.1308 -73533.048 -3188.6948 292.44012 292.44012 40405.84 40405.84 539.71041 546.86158 Loop time of 142.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.703 hours/ns, 6.996 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.52 | 127.52 | 127.52 | 0.0 | 89.22 Neigh | 1.2387 | 1.2387 | 1.2387 | 0.0 | 0.87 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 0.02 Output | 8.1143e-05 | 8.1143e-05 | 8.1143e-05 | 0.0 | 0.00 Modify | 14.125 | 14.125 | 14.125 | 0.0 | 9.88 Other | | 0.01017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461850 ave 461850 max 461850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461850 Ave neighs/atom = 230.925 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.848010140441, Press = -0.057495732941224 Setting up Verlet run ... Unit style : real Current step : 125000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -71790.503 -3113.1308 -73533.048 -3188.6948 292.44012 292.44012 40405.84 40405.84 539.71041 546.86158 126000 -71801.217 -3113.5954 -73510.001 -3187.6953 286.77421 286.77421 40600.575 40600.575 -411.88659 -417.34408 Loop time of 142.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.692 hours/ns, 6.998 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.58 | 127.58 | 127.58 | 0.0 | 89.28 Neigh | 1.1178 | 1.1178 | 1.1178 | 0.0 | 0.78 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 0.02 Output | 5.0385e-05 | 5.0385e-05 | 5.0385e-05 | 0.0 | 0.00 Modify | 14.152 | 14.152 | 14.152 | 0.0 | 9.90 Other | | 0.0102 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7614 ave 7614 max 7614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459962 ave 459962 max 459962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459962 Ave neighs/atom = 229.981 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.865486478747, Press = 0.0767937847716968 Setting up Verlet run ... Unit style : real Current step : 126000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -71801.217 -3113.5954 -73510.001 -3187.6953 286.77421 286.77421 40600.575 40600.575 -411.88659 -417.34408 127000 -71726.717 -3110.3648 -73489.339 -3186.7993 295.80951 295.80951 40491.931 40491.931 75.963672 76.970191 Loop time of 143.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.742 hours/ns, 6.990 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.71 | 127.71 | 127.71 | 0.0 | 89.26 Neigh | 1.1788 | 1.1788 | 1.1788 | 0.0 | 0.82 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 0.02 Output | 5.0415e-05 | 5.0415e-05 | 5.0415e-05 | 0.0 | 0.00 Modify | 14.143 | 14.143 | 14.143 | 0.0 | 9.89 Other | | 0.01009 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461598 ave 461598 max 461598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461598 Ave neighs/atom = 230.799 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.889817742611, Press = 0.0552058325706973 Setting up Verlet run ... Unit style : real Current step : 127000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -71726.717 -3110.3648 -73489.339 -3186.7993 295.80951 295.80951 40491.931 40491.931 75.963672 76.970191 128000 -71769.164 -3112.2055 -73480.186 -3186.4024 287.14986 287.14986 40507.182 40507.182 -37.570986 -38.068801 Loop time of 142.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.697 hours/ns, 6.998 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.62 | 127.62 | 127.62 | 0.0 | 89.30 Neigh | 1.1203 | 1.1203 | 1.1203 | 0.0 | 0.78 Comm | 0.032297 | 0.032297 | 0.032297 | 0.0 | 0.02 Output | 5.2298e-05 | 5.2298e-05 | 5.2298e-05 | 0.0 | 0.00 Modify | 14.125 | 14.125 | 14.125 | 0.0 | 9.88 Other | | 0.00997 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460809 ave 460809 max 460809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460809 Ave neighs/atom = 230.4045 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.898716022724, Press = 0.0464729860230135 Setting up Verlet run ... Unit style : real Current step : 128000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -71769.164 -3112.2055 -73480.186 -3186.4024 287.14986 287.14986 40507.182 40507.182 -37.570986 -38.068801 129000 -71785.584 -3112.9175 -73509.189 -3187.6601 289.26143 289.26143 40541.556 40541.556 -284.66944 -288.44131 Loop time of 143.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.724 hours/ns, 6.993 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.66 | 127.66 | 127.66 | 0.0 | 89.27 Neigh | 1.1788 | 1.1788 | 1.1788 | 0.0 | 0.82 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 0.02 Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00 Modify | 14.126 | 14.126 | 14.126 | 0.0 | 9.88 Other | | 0.009711 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461383 ave 461383 max 461383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461383 Ave neighs/atom = 230.6915 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.90724957271, Press = 0.0345862600110676 Setting up Verlet run ... Unit style : real Current step : 129000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -71785.584 -3112.9175 -73509.189 -3187.6601 289.26143 289.26143 40541.556 40541.556 -284.66944 -288.44131 130000 -71674.238 -3108.0891 -73456.678 -3185.383 299.13554 299.13554 40478.448 40478.448 22.383396 22.679976 Loop time of 143.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.793 hours/ns, 6.981 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.84 | 127.84 | 127.84 | 0.0 | 89.24 Neigh | 1.2427 | 1.2427 | 1.2427 | 0.0 | 0.87 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 0.02 Output | 4.7009e-05 | 4.7009e-05 | 4.7009e-05 | 0.0 | 0.00 Modify | 14.13 | 14.13 | 14.13 | 0.0 | 9.86 Other | | 0.009482 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7754 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461989 ave 461989 max 461989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461989 Ave neighs/atom = 230.9945 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.920140566137, Press = 0.0611011793882646 Setting up Verlet run ... Unit style : real Current step : 130000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -71674.238 -3108.0891 -73456.678 -3185.383 299.13554 299.13554 40478.448 40478.448 22.383396 22.679976 131000 -71800.018 -3113.5434 -73540.056 -3188.9986 292.01935 292.01935 40571.209 40571.209 -256.37309 -259.77003 Loop time of 143.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.733 hours/ns, 6.991 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.64 | 127.64 | 127.64 | 0.0 | 89.23 Neigh | 1.2382 | 1.2382 | 1.2382 | 0.0 | 0.87 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.02 Output | 4.6497e-05 | 4.6497e-05 | 4.6497e-05 | 0.0 | 0.00 Modify | 14.12 | 14.12 | 14.12 | 0.0 | 9.87 Other | | 0.00947 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460782 ave 460782 max 460782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460782 Ave neighs/atom = 230.391 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.928289202599, Press = -0.0230031002918964 Setting up Verlet run ... Unit style : real Current step : 131000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -71800.018 -3113.5434 -73540.056 -3188.9986 292.01935 292.01935 40571.209 40571.209 -256.37309 -259.77003 132000 -71823.22 -3114.5496 -73562.142 -3189.9564 291.83205 291.83205 40503.834 40503.834 15.481585 15.686716 Loop time of 142.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.700 hours/ns, 6.997 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.6 | 127.6 | 127.6 | 0.0 | 89.28 Neigh | 1.1796 | 1.1796 | 1.1796 | 0.0 | 0.83 Comm | 0.031979 | 0.031979 | 0.031979 | 0.0 | 0.02 Output | 4.9012e-05 | 4.9012e-05 | 4.9012e-05 | 0.0 | 0.00 Modify | 14.103 | 14.103 | 14.103 | 0.0 | 9.87 Other | | 0.009365 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7784 ave 7784 max 7784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461791 ave 461791 max 461791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461791 Ave neighs/atom = 230.8955 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.925369671923, Press = 0.236206800016975 Setting up Verlet run ... Unit style : real Current step : 132000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -71823.22 -3114.5496 -73562.142 -3189.9564 291.83205 291.83205 40503.834 40503.834 15.481585 15.686716 133000 -71764.779 -3112.0153 -73467.967 -3185.8725 285.83506 285.83506 40467.975 40467.975 186.98938 189.46699 Loop time of 142.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.648 hours/ns, 7.006 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.41 | 127.41 | 127.41 | 0.0 | 89.26 Neigh | 1.1783 | 1.1783 | 1.1783 | 0.0 | 0.83 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 0.02 Output | 4.6948e-05 | 4.6948e-05 | 4.6948e-05 | 0.0 | 0.00 Modify | 14.109 | 14.109 | 14.109 | 0.0 | 9.88 Other | | 0.009417 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7756 ave 7756 max 7756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461251 ave 461251 max 461251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461251 Ave neighs/atom = 230.6255 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.907697589379, Press = -0.262965306920152 Setting up Verlet run ... Unit style : real Current step : 133000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -71764.779 -3112.0153 -73467.967 -3185.8725 285.83506 285.83506 40467.975 40467.975 186.98938 189.46699 134000 -71820.989 -3114.4528 -73546.338 -3189.2711 289.55432 289.55432 40655.045 40655.045 -602.35974 -610.34101 Loop time of 142.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.715 hours/ns, 6.994 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 89.27 Neigh | 1.1786 | 1.1786 | 1.1786 | 0.0 | 0.82 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 0.02 Output | 4.6908e-05 | 4.6908e-05 | 4.6908e-05 | 0.0 | 0.00 Modify | 14.124 | 14.124 | 14.124 | 0.0 | 9.88 Other | | 0.009415 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460474 ave 460474 max 460474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460474 Ave neighs/atom = 230.237 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.904138103126, Press = 0.281951680629587 Setting up Verlet run ... Unit style : real Current step : 134000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -71820.989 -3114.4528 -73546.338 -3189.2711 289.55432 289.55432 40655.045 40655.045 -602.35974 -610.34101 135000 -71803.642 -3113.7006 -73538.254 -3188.9205 291.10865 291.10865 40375.32 40375.32 669.12673 677.99266 Loop time of 142.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.570 hours/ns, 7.020 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 89.29 Neigh | 1.1192 | 1.1192 | 1.1192 | 0.0 | 0.79 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 0.02 Output | 5.2989e-05 | 5.2989e-05 | 5.2989e-05 | 0.0 | 0.00 Modify | 14.096 | 14.096 | 14.096 | 0.0 | 9.90 Other | | 0.009451 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462097 ave 462097 max 462097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462097 Ave neighs/atom = 231.0485 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.883842166332, Press = -0.000825688340097717 Setting up Verlet run ... Unit style : real Current step : 135000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -71803.642 -3113.7006 -73538.254 -3188.9205 291.10865 291.10865 40375.32 40375.32 669.12673 677.99266 136000 -71737.192 -3110.8191 -73484.929 -3186.6081 293.31132 293.31132 40598.511 40598.511 -541.12855 -548.29851 Loop time of 142.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.612 hours/ns, 7.012 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.3 | 127.3 | 127.3 | 0.0 | 89.27 Neigh | 1.1767 | 1.1767 | 1.1767 | 0.0 | 0.83 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 0.02 Output | 4.8672e-05 | 4.8672e-05 | 4.8672e-05 | 0.0 | 0.00 Modify | 14.087 | 14.087 | 14.087 | 0.0 | 9.88 Other | | 0.009419 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460395 ave 460395 max 460395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460395 Ave neighs/atom = 230.1975 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.873899863206, Press = -0.0825134635179986 Setting up Verlet run ... Unit style : real Current step : 136000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -71737.192 -3110.8191 -73484.929 -3186.6081 293.31132 293.31132 40598.511 40598.511 -541.12855 -548.29851 137000 -71723.846 -3110.2403 -73465.603 -3185.7701 292.30786 292.30786 40464.446 40464.446 69.837074 70.762415 Loop time of 143.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.762 hours/ns, 6.986 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.75 | 127.75 | 127.75 | 0.0 | 89.24 Neigh | 1.2367 | 1.2367 | 1.2367 | 0.0 | 0.86 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 0.02 Output | 4.746e-05 | 4.746e-05 | 4.746e-05 | 0.0 | 0.00 Modify | 14.12 | 14.12 | 14.12 | 0.0 | 9.86 Other | | 0.009506 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716 ave 7716 max 7716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461798 ave 461798 max 461798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461798 Ave neighs/atom = 230.899 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.869043399365, Press = 0.225607065821955 Setting up Verlet run ... Unit style : real Current step : 137000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -71723.846 -3110.2403 -73465.603 -3185.7701 292.30786 292.30786 40464.446 40464.446 69.837074 70.762415 138000 -71746.918 -3111.2408 -73519.371 -3188.1016 297.4593 297.4593 40450.131 40450.131 160.48712 162.61358 Loop time of 142.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.721 hours/ns, 6.993 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.66 | 127.66 | 127.66 | 0.0 | 89.27 Neigh | 1.1784 | 1.1784 | 1.1784 | 0.0 | 0.82 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 0.02 Output | 4.8622e-05 | 4.8622e-05 | 4.8622e-05 | 0.0 | 0.00 Modify | 14.117 | 14.117 | 14.117 | 0.0 | 9.87 Other | | 0.009389 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461901 ave 461901 max 461901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461901 Ave neighs/atom = 230.9505 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.893700477731, Press = -0.0169217470163643 Setting up Verlet run ... Unit style : real Current step : 138000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -71746.918 -3111.2408 -73519.371 -3188.1016 297.4593 297.4593 40450.131 40450.131 160.48712 162.61358 139000 -71775.177 -3112.4662 -73508.297 -3187.6214 290.85846 290.85846 40535.421 40535.421 -291.99191 -295.8608 Loop time of 142.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.705 hours/ns, 6.996 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 89.29 Neigh | 1.1791 | 1.1791 | 1.1791 | 0.0 | 0.82 Comm | 0.032239 | 0.032239 | 0.032239 | 0.0 | 0.02 Output | 4.782e-05 | 4.782e-05 | 4.782e-05 | 0.0 | 0.00 Modify | 14.09 | 14.09 | 14.09 | 0.0 | 9.86 Other | | 0.009582 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461108 ave 461108 max 461108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461108 Ave neighs/atom = 230.554 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.893427647311, Press = -0.0309679317265733 Setting up Verlet run ... Unit style : real Current step : 139000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -71775.177 -3112.4662 -73508.297 -3187.6214 290.85846 290.85846 40535.421 40535.421 -291.99191 -295.8608 140000 -71820.746 -3114.4423 -73548.001 -3189.3432 289.87402 289.87402 40560.395 40560.395 -343.34904 -347.89842 Loop time of 143.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.734 hours/ns, 6.991 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.71 | 127.71 | 127.71 | 0.0 | 89.28 Neigh | 1.18 | 1.18 | 1.18 | 0.0 | 0.82 Comm | 0.032087 | 0.032087 | 0.032087 | 0.0 | 0.02 Output | 4.7018e-05 | 4.7018e-05 | 4.7018e-05 | 0.0 | 0.00 Modify | 14.11 | 14.11 | 14.11 | 0.0 | 9.86 Other | | 0.00947 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460578 ave 460578 max 460578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460578 Ave neighs/atom = 230.289 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.890230994323, Press = 0.0684993199020613 Setting up Verlet run ... Unit style : real Current step : 140000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -71820.746 -3114.4423 -73548.001 -3189.3432 289.87402 289.87402 40560.395 40560.395 -343.34904 -347.89842 141000 -71792.811 -3113.2309 -73514.53 -3187.8917 288.94494 288.94494 40419.089 40419.089 281.46658 285.19602 Loop time of 142.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.683 hours/ns, 7.000 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.54 | 127.54 | 127.54 | 0.0 | 89.28 Neigh | 1.1782 | 1.1782 | 1.1782 | 0.0 | 0.82 Comm | 0.032148 | 0.032148 | 0.032148 | 0.0 | 0.02 Output | 5.5124e-05 | 5.5124e-05 | 5.5124e-05 | 0.0 | 0.00 Modify | 14.096 | 14.096 | 14.096 | 0.0 | 9.87 Other | | 0.009474 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461516 ave 461516 max 461516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461516 Ave neighs/atom = 230.758 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.866183522054, Press = -0.0153462731595433 Setting up Verlet run ... Unit style : real Current step : 141000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -71792.811 -3113.2309 -73514.53 -3187.8917 288.94494 288.94494 40419.089 40419.089 281.46658 285.19602 142000 -71732.335 -3110.6084 -73487.459 -3186.7178 294.55112 294.55112 40602.812 40602.812 -339.26569 -343.76096 Loop time of 142.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.707 hours/ns, 6.996 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.62 | 127.62 | 127.62 | 0.0 | 89.28 Neigh | 1.1784 | 1.1784 | 1.1784 | 0.0 | 0.82 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 0.02 Output | 4.6989e-05 | 4.6989e-05 | 4.6989e-05 | 0.0 | 0.00 Modify | 14.11 | 14.11 | 14.11 | 0.0 | 9.87 Other | | 0.009468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7724 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460293 ave 460293 max 460293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460293 Ave neighs/atom = 230.1465 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.854418096391, Press = 0.0239029058079278 Setting up Verlet run ... Unit style : real Current step : 142000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -71732.335 -3110.6084 -73487.459 -3186.7178 294.55112 294.55112 40602.812 40602.812 -339.26569 -343.76096 143000 -71811.992 -3114.0627 -73560.37 -3189.8795 293.41894 293.41894 40337.356 40337.356 826.00216 836.94668 Loop time of 142.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.645 hours/ns, 7.007 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.34 | 127.34 | 127.34 | 0.0 | 89.22 Neigh | 1.2362 | 1.2362 | 1.2362 | 0.0 | 0.87 Comm | 0.032212 | 0.032212 | 0.032212 | 0.0 | 0.02 Output | 4.8732e-05 | 4.8732e-05 | 4.8732e-05 | 0.0 | 0.00 Modify | 14.102 | 14.102 | 14.102 | 0.0 | 9.88 Other | | 0.00947 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462514 ave 462514 max 462514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462514 Ave neighs/atom = 231.257 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.855712880716, Press = 0.027442961155558 Setting up Verlet run ... Unit style : real Current step : 143000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -71811.992 -3114.0627 -73560.37 -3189.8795 293.41894 293.41894 40337.356 40337.356 826.00216 836.94668 144000 -71751.836 -3111.4541 -73517.439 -3188.0178 296.30969 296.30969 40649.066 40649.066 -602.97157 -610.96094 Loop time of 142.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.678 hours/ns, 7.001 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.47 | 127.47 | 127.47 | 0.0 | 89.24 Neigh | 1.2334 | 1.2334 | 1.2334 | 0.0 | 0.86 Comm | 0.032169 | 0.032169 | 0.032169 | 0.0 | 0.02 Output | 4.6568e-05 | 4.6568e-05 | 4.6568e-05 | 0.0 | 0.00 Modify | 14.099 | 14.099 | 14.099 | 0.0 | 9.87 Other | | 0.009551 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7683 ave 7683 max 7683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459500 ave 459500 max 459500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459500 Ave neighs/atom = 229.75 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.859791859052, Press = -0.173408719387002 Setting up Verlet run ... Unit style : real Current step : 144000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -71751.836 -3111.4541 -73517.439 -3188.0178 296.30969 296.30969 40649.066 40649.066 -602.97157 -610.96094 145000 -71848.928 -3115.6644 -73511.049 -3187.7408 278.94316 278.94316 40491.344 40491.344 89.776259 90.965794 Loop time of 142.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.646 hours/ns, 7.006 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.4 | 127.4 | 127.4 | 0.0 | 89.26 Neigh | 1.179 | 1.179 | 1.179 | 0.0 | 0.83 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 0.02 Output | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 | 0.0 | 0.00 Modify | 14.106 | 14.106 | 14.106 | 0.0 | 9.88 Other | | 0.009577 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460955 ave 460955 max 460955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460955 Ave neighs/atom = 230.4775 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.84658028692, Press = 0.212388897454038 Setting up Verlet run ... Unit style : real Current step : 145000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -71848.928 -3115.6644 -73511.049 -3187.7408 278.94316 278.94316 40491.344 40491.344 89.776259 90.965794 146000 -71722.947 -3110.2013 -73464.944 -3185.7415 292.3482 292.3482 40490.708 40490.708 145.35927 147.28528 Loop time of 142.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.591 hours/ns, 7.016 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.27 | 127.27 | 127.27 | 0.0 | 89.30 Neigh | 1.1159 | 1.1159 | 1.1159 | 0.0 | 0.78 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 0.02 Output | 4.9864e-05 | 4.9864e-05 | 4.9864e-05 | 0.0 | 0.00 Modify | 14.095 | 14.095 | 14.095 | 0.0 | 9.89 Other | | 0.009516 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461322 ave 461322 max 461322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461322 Ave neighs/atom = 230.661 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.841418024627, Press = -0.0049022265629318 Setting up Verlet run ... Unit style : real Current step : 146000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -71722.947 -3110.2013 -73464.944 -3185.7415 292.3482 292.3482 40490.708 40490.708 145.35927 147.28528 147000 -71788.545 -3113.0459 -73536.858 -3188.8599 293.40814 293.40814 40516.606 40516.606 61.749442 62.567623 Loop time of 142.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.666 hours/ns, 7.003 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.42 | 127.42 | 127.42 | 0.0 | 89.23 Neigh | 1.2355 | 1.2355 | 1.2355 | 0.0 | 0.87 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 0.02 Output | 5.0244e-05 | 5.0244e-05 | 5.0244e-05 | 0.0 | 0.00 Modify | 14.101 | 14.101 | 14.101 | 0.0 | 9.87 Other | | 0.009463 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460956 ave 460956 max 460956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460956 Ave neighs/atom = 230.478 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.838779846752, Press = -0.0134722496176923 Setting up Verlet run ... Unit style : real Current step : 147000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -71788.545 -3113.0459 -73536.858 -3188.8599 293.40814 293.40814 40516.606 40516.606 61.749442 62.567623 148000 -71662.293 -3107.5711 -73422.006 -3183.8795 295.32122 295.32122 40551.765 40551.765 -371.72882 -376.65422 Loop time of 142.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.687 hours/ns, 6.999 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.49 | 127.49 | 127.49 | 0.0 | 89.23 Neigh | 1.2364 | 1.2364 | 1.2364 | 0.0 | 0.87 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 0.02 Output | 4.6919e-05 | 4.6919e-05 | 4.6919e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.87 Other | | 0.00949 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461801 ave 461801 max 461801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461801 Ave neighs/atom = 230.9005 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.849055447999, Press = -0.0119682052028574 Setting up Verlet run ... Unit style : real Current step : 148000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -71662.293 -3107.5711 -73422.006 -3183.8795 295.32122 295.32122 40551.765 40551.765 -371.72882 -376.65422 149000 -71805 -3113.7595 -73530.188 -3188.5707 289.52715 289.52715 40539.499 40539.499 -210.62532 -213.41611 Loop time of 143.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.776 hours/ns, 6.984 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.81 | 127.81 | 127.81 | 0.0 | 89.25 Neigh | 1.2346 | 1.2346 | 1.2346 | 0.0 | 0.86 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 0.02 Output | 4.6477e-05 | 4.6477e-05 | 4.6477e-05 | 0.0 | 0.00 Modify | 14.112 | 14.112 | 14.112 | 0.0 | 9.85 Other | | 0.009481 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461021 ave 461021 max 461021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461021 Ave neighs/atom = 230.5105 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.867767080569, Press = 0.156633090483208 Setting up Verlet run ... Unit style : real Current step : 149000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -71805 -3113.7595 -73530.188 -3188.5707 289.52715 289.52715 40539.499 40539.499 -210.62532 -213.41611 150000 -71734.681 -3110.7102 -73467.34 -3185.8454 290.78092 290.78092 40390.623 40390.623 430.28029 435.98151 Loop time of 142.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.655 hours/ns, 7.005 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 89.23 Neigh | 1.2314 | 1.2314 | 1.2314 | 0.0 | 0.86 Comm | 0.032249 | 0.032249 | 0.032249 | 0.0 | 0.02 Output | 4.9553e-05 | 4.9553e-05 | 4.9553e-05 | 0.0 | 0.00 Modify | 14.1 | 14.1 | 14.1 | 0.0 | 9.88 Other | | 0.009533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462565 ave 462565 max 462565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462565 Ave neighs/atom = 231.2825 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.876787027205, Press = -0.0764999249794342 Setting up Verlet run ... Unit style : real Current step : 150000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -71734.681 -3110.7102 -73467.34 -3185.8454 290.78092 290.78092 40390.623 40390.623 430.28029 435.98151 151000 -71783.697 -3112.8357 -73483.111 -3186.5293 285.20174 285.20174 40704.006 40704.006 -848.34321 -859.58375 Loop time of 142.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.648 hours/ns, 7.006 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.35 | 127.35 | 127.35 | 0.0 | 89.22 Neigh | 1.2349 | 1.2349 | 1.2349 | 0.0 | 0.87 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 0.02 Output | 4.6587e-05 | 4.6587e-05 | 4.6587e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.88 Other | | 0.009465 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7713 ave 7713 max 7713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459226 ave 459226 max 459226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459226 Ave neighs/atom = 229.613 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.869505822378, Press = 0.0286301282108783 Setting up Verlet run ... Unit style : real Current step : 151000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -71783.697 -3112.8357 -73483.111 -3186.5293 285.20174 285.20174 40704.006 40704.006 -848.34321 -859.58375 152000 -71768.542 -3112.1785 -73537.235 -3188.8763 296.82833 296.82833 40340.668 40340.668 803.8699 814.52118 Loop time of 142.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.567 hours/ns, 7.020 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.13 | 127.13 | 127.13 | 0.0 | 89.25 Neigh | 1.1756 | 1.1756 | 1.1756 | 0.0 | 0.83 Comm | 0.031988 | 0.031988 | 0.031988 | 0.0 | 0.02 Output | 4.7991e-05 | 4.7991e-05 | 4.7991e-05 | 0.0 | 0.00 Modify | 14.095 | 14.095 | 14.095 | 0.0 | 9.90 Other | | 0.009499 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7859 ave 7859 max 7859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462752 ave 462752 max 462752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462752 Ave neighs/atom = 231.376 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.851633449616, Press = 0.0786917140160719 Setting up Verlet run ... Unit style : real Current step : 152000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -71768.542 -3112.1785 -73537.235 -3188.8763 296.82833 296.82833 40340.668 40340.668 803.8699 814.52118 153000 -71834.656 -3115.0455 -73556.437 -3189.709 288.9554 288.9554 40635.888 40635.888 -535.36851 -542.46214 Loop time of 142.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.552 hours/ns, 7.023 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 89.25 Neigh | 1.1731 | 1.1731 | 1.1731 | 0.0 | 0.82 Comm | 0.032119 | 0.032119 | 0.032119 | 0.0 | 0.02 Output | 4.6147e-05 | 4.6147e-05 | 4.6147e-05 | 0.0 | 0.00 Modify | 14.099 | 14.099 | 14.099 | 0.0 | 9.90 Other | | 0.009556 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7688 ave 7688 max 7688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459689 ave 459689 max 459689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459689 Ave neighs/atom = 229.8445 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.847514838317, Press = -0.117647783429061 Setting up Verlet run ... Unit style : real Current step : 153000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -71834.656 -3115.0455 -73556.437 -3189.709 288.9554 288.9554 40635.888 40635.888 -535.36851 -542.46214 154000 -71759.14 -3111.7708 -73500.903 -3187.3008 292.30889 292.30889 40512.228 40512.228 45.518005 46.121118 Loop time of 142.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.605 hours/ns, 7.014 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.28 | 127.28 | 127.28 | 0.0 | 89.27 Neigh | 1.1742 | 1.1742 | 1.1742 | 0.0 | 0.82 Comm | 0.032005 | 0.032005 | 0.032005 | 0.0 | 0.02 Output | 4.791e-05 | 4.791e-05 | 4.791e-05 | 0.0 | 0.00 Modify | 14.083 | 14.083 | 14.083 | 0.0 | 9.88 Other | | 0.009522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461763 ave 461763 max 461763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461763 Ave neighs/atom = 230.8815 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.850774342957, Press = 0.0409524771297042 Setting up Verlet run ... Unit style : real Current step : 154000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -71759.14 -3111.7708 -73500.903 -3187.3008 292.30889 292.30889 40512.228 40512.228 45.518005 46.121118 155000 -71801.227 -3113.5959 -73532.346 -3188.6643 290.5226 290.5226 40488.355 40488.355 53.849401 54.562906 Loop time of 142.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.674 hours/ns, 7.001 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.49 | 127.49 | 127.49 | 0.0 | 89.26 Neigh | 1.2305 | 1.2305 | 1.2305 | 0.0 | 0.86 Comm | 0.032295 | 0.032295 | 0.032295 | 0.0 | 0.02 Output | 4.6167e-05 | 4.6167e-05 | 4.6167e-05 | 0.0 | 0.00 Modify | 14.066 | 14.066 | 14.066 | 0.0 | 9.85 Other | | 0.009575 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460842 ave 460842 max 460842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460842 Ave neighs/atom = 230.421 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.859221252656, Press = 0.0785367091596365 Setting up Verlet run ... Unit style : real Current step : 155000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -71801.227 -3113.5959 -73532.346 -3188.6643 290.5226 290.5226 40488.355 40488.355 53.849401 54.562906 156000 -71760.457 -3111.8279 -73498.376 -3187.1912 291.66367 291.66367 40487.635 40487.635 5.010284 5.0766702 Loop time of 142.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.583 hours/ns, 7.018 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 89.25 Neigh | 1.1749 | 1.1749 | 1.1749 | 0.0 | 0.82 Comm | 0.032054 | 0.032054 | 0.032054 | 0.0 | 0.02 Output | 5.838e-05 | 5.838e-05 | 5.838e-05 | 0.0 | 0.00 Modify | 14.097 | 14.097 | 14.097 | 0.0 | 9.89 Other | | 0.009565 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460903 ave 460903 max 460903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460903 Ave neighs/atom = 230.4515 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.867382466422, Press = -0.141832703456557 Setting up Verlet run ... Unit style : real Current step : 156000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -71760.457 -3111.8279 -73498.376 -3187.1912 291.66367 291.66367 40487.635 40487.635 5.010284 5.0766703 157000 -71833.926 -3115.0138 -73556.142 -3189.6962 289.02825 289.02825 40748.258 40748.258 -985.04146 -998.09325 Loop time of 143.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.740 hours/ns, 6.990 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.67 | 127.67 | 127.67 | 0.0 | 89.24 Neigh | 1.2371 | 1.2371 | 1.2371 | 0.0 | 0.86 Comm | 0.032221 | 0.032221 | 0.032221 | 0.0 | 0.02 Output | 4.8892e-05 | 4.8892e-05 | 4.8892e-05 | 0.0 | 0.00 Modify | 14.12 | 14.12 | 14.12 | 0.0 | 9.87 Other | | 0.009503 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7731 ave 7731 max 7731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459771 ave 459771 max 459771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459771 Ave neighs/atom = 229.8855 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.868161646401, Press = 0.390865680063978 Setting up Verlet run ... Unit style : real Current step : 157000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -71833.926 -3115.0138 -73556.142 -3189.6962 289.02825 289.02825 40748.258 40748.258 -985.04146 -998.09325 158000 -71754.422 -3111.5662 -73466.118 -3185.7924 287.26287 287.26287 40321.702 40321.702 784.32411 794.7164 Loop time of 142.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.616 hours/ns, 7.012 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 89.21 Neigh | 1.2351 | 1.2351 | 1.2351 | 0.0 | 0.87 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 0.02 Output | 4.9043e-05 | 4.9043e-05 | 4.9043e-05 | 0.0 | 0.00 Modify | 14.117 | 14.117 | 14.117 | 0.0 | 9.90 Other | | 0.009579 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462838 ave 462838 max 462838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462838 Ave neighs/atom = 231.419 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.860189502584, Press = -0.033758653061029 Setting up Verlet run ... Unit style : real Current step : 158000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -71754.422 -3111.5662 -73466.118 -3185.7924 287.26287 287.26287 40321.702 40321.702 784.32411 794.7164 159000 -71844.71 -3115.4815 -73584.477 -3190.9249 291.97389 291.97389 40628.439 40628.439 -439.43552 -445.25804 Loop time of 142.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.623 hours/ns, 7.011 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.2 | 127.2 | 127.2 | 0.0 | 89.18 Neigh | 1.2897 | 1.2897 | 1.2897 | 0.0 | 0.90 Comm | 0.032448 | 0.032448 | 0.032448 | 0.0 | 0.02 Output | 0.00014224 | 0.00014224 | 0.00014224 | 0.0 | 0.00 Modify | 14.106 | 14.106 | 14.106 | 0.0 | 9.89 Other | | 0.009547 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459347 ave 459347 max 459347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459347 Ave neighs/atom = 229.6735 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.846316740885, Press = -0.0885307795552785 Setting up Verlet run ... Unit style : real Current step : 159000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -71844.71 -3115.4815 -73584.477 -3190.9249 291.97389 291.97389 40628.439 40628.439 -439.43552 -445.25804 160000 -71752.358 -3111.4767 -73490.215 -3186.8373 291.65325 291.65325 40415.805 40415.805 321.0859 325.34029 Loop time of 142.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.585 hours/ns, 7.017 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 89.25 Neigh | 1.1761 | 1.1761 | 1.1761 | 0.0 | 0.83 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 0.02 Output | 5.0675e-05 | 5.0675e-05 | 5.0675e-05 | 0.0 | 0.00 Modify | 14.104 | 14.104 | 14.104 | 0.0 | 9.90 Other | | 0.009522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775 ave 7775 max 7775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462060 ave 462060 max 462060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462060 Ave neighs/atom = 231.03 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.827102274845, Press = 0.224177620908944 Setting up Verlet run ... Unit style : real Current step : 160000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -71752.358 -3111.4767 -73490.215 -3186.8373 291.65325 291.65325 40415.805 40415.805 321.0859 325.34029 161000 -71807.529 -3113.8691 -73564.039 -3190.0386 294.78374 294.78374 40542.645 40542.645 -43.978397 -44.561111 Loop time of 142.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.634 hours/ns, 7.009 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.37 | 127.37 | 127.37 | 0.0 | 89.27 Neigh | 1.1757 | 1.1757 | 1.1757 | 0.0 | 0.82 Comm | 0.032146 | 0.032146 | 0.032146 | 0.0 | 0.02 Output | 4.8762e-05 | 4.8762e-05 | 4.8762e-05 | 0.0 | 0.00 Modify | 14.092 | 14.092 | 14.092 | 0.0 | 9.88 Other | | 0.009525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460200 ave 460200 max 460200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460200 Ave neighs/atom = 230.1 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.832935728814, Press = -0.0936871477608709 Setting up Verlet run ... Unit style : real Current step : 161000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -71807.529 -3113.8691 -73564.039 -3190.0386 294.78374 294.78374 40542.645 40542.645 -43.978397 -44.561111 162000 -71680.229 -3108.3489 -73440.037 -3184.6614 295.33719 295.33719 40524.68 40524.68 -158.38282 -160.4814 Loop time of 142.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.707 hours/ns, 6.996 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 89.23 Neigh | 1.2361 | 1.2361 | 1.2361 | 0.0 | 0.86 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 0.02 Output | 4.6618e-05 | 4.6618e-05 | 4.6618e-05 | 0.0 | 0.00 Modify | 14.12 | 14.12 | 14.12 | 0.0 | 9.88 Other | | 0.009549 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7677 ave 7677 max 7677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461032 ave 461032 max 461032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461032 Ave neighs/atom = 230.516 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.846419963634, Press = 0.201099143133462 Setting up Verlet run ... Unit style : real Current step : 162000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -71680.229 -3108.3489 -73440.037 -3184.6614 295.33719 295.33719 40524.68 40524.68 -158.38282 -160.4814 163000 -71802.254 -3113.6404 -73549.151 -3189.393 293.17041 293.17041 40481.36 40481.36 215.82417 218.68384 Loop time of 142.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.642 hours/ns, 7.007 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 89.26 Neigh | 1.1767 | 1.1767 | 1.1767 | 0.0 | 0.82 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 0.02 Output | 5.0114e-05 | 5.0114e-05 | 5.0114e-05 | 0.0 | 0.00 Modify | 14.105 | 14.105 | 14.105 | 0.0 | 9.88 Other | | 0.009523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460773 ave 460773 max 460773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460773 Ave neighs/atom = 230.3865 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.862379258857, Press = -0.0560938368210968 Setting up Verlet run ... Unit style : real Current step : 163000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -71802.254 -3113.6404 -73549.151 -3189.393 293.17041 293.17041 40481.36 40481.36 215.82417 218.68384 164000 -71679.229 -3108.3055 -73505.997 -3187.5217 306.57469 306.57469 40554.044 40554.044 -136.76339 -138.57551 Loop time of 142.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.669 hours/ns, 7.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.47 | 127.47 | 127.47 | 0.0 | 89.26 Neigh | 1.1763 | 1.1763 | 1.1763 | 0.0 | 0.82 Comm | 0.032048 | 0.032048 | 0.032048 | 0.0 | 0.02 Output | 4.791e-05 | 4.791e-05 | 4.791e-05 | 0.0 | 0.00 Modify | 14.119 | 14.119 | 14.119 | 0.0 | 9.89 Other | | 0.009533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7696 ave 7696 max 7696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460600 ave 460600 max 460600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460600 Ave neighs/atom = 230.3 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.870945030161, Press = 0.102835057758168 Setting up Verlet run ... Unit style : real Current step : 164000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -71679.229 -3108.3055 -73505.997 -3187.5217 306.57469 306.57469 40554.044 40554.044 -136.76339 -138.5755 165000 -71786.271 -3112.9473 -73514.483 -3187.8897 290.03465 290.03465 40471.381 40471.381 71.491921 72.439189 Loop time of 142.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.589 hours/ns, 7.017 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 89.27 Neigh | 1.1758 | 1.1758 | 1.1758 | 0.0 | 0.82 Comm | 0.032052 | 0.032052 | 0.032052 | 0.0 | 0.02 Output | 4.5345e-05 | 4.5345e-05 | 4.5345e-05 | 0.0 | 0.00 Modify | 14.081 | 14.081 | 14.081 | 0.0 | 9.88 Other | | 0.009462 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7706 ave 7706 max 7706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460968 ave 460968 max 460968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460968 Ave neighs/atom = 230.484 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.879984495716, Press = -0.0808276152851235 Setting up Verlet run ... Unit style : real Current step : 165000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -71786.271 -3112.9473 -73514.483 -3187.8897 290.03465 290.03465 40471.381 40471.381 71.491921 72.439189 166000 -71779.195 -3112.6405 -73517.809 -3188.0339 291.78025 291.78025 40741.222 40741.222 -904.37772 -916.36073 Loop time of 142.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.636 hours/ns, 7.008 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.36 | 127.36 | 127.36 | 0.0 | 89.26 Neigh | 1.1771 | 1.1771 | 1.1771 | 0.0 | 0.82 Comm | 0.032132 | 0.032132 | 0.032132 | 0.0 | 0.02 Output | 4.6247e-05 | 4.6247e-05 | 4.6247e-05 | 0.0 | 0.00 Modify | 14.111 | 14.111 | 14.111 | 0.0 | 9.89 Other | | 0.00953 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459060 ave 459060 max 459060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459060 Ave neighs/atom = 229.53 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.882687189221, Press = 0.14676784861077 Setting up Verlet run ... Unit style : real Current step : 166000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -71779.195 -3112.6405 -73517.809 -3188.0339 291.78025 291.78025 40741.222 40741.222 -904.37772 -916.36073 167000 -71796.797 -3113.4038 -73529.605 -3188.5454 290.80594 290.80594 40380.979 40380.979 699.64772 708.91806 Loop time of 142.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.524 hours/ns, 7.028 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.98 | 126.98 | 126.98 | 0.0 | 89.25 Neigh | 1.1734 | 1.1734 | 1.1734 | 0.0 | 0.82 Comm | 0.031983 | 0.031983 | 0.031983 | 0.0 | 0.02 Output | 4.7799e-05 | 4.7799e-05 | 4.7799e-05 | 0.0 | 0.00 Modify | 14.087 | 14.087 | 14.087 | 0.0 | 9.90 Other | | 0.009614 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7769 ave 7769 max 7769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461529 ave 461529 max 461529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461529 Ave neighs/atom = 230.7645 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.866047458179, Press = 0.150119448759139 Setting up Verlet run ... Unit style : real Current step : 167000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -71796.797 -3113.4038 -73529.605 -3188.5454 290.80594 290.80594 40380.979 40380.979 699.64772 708.91806 168000 -71802.289 -3113.6419 -73545.204 -3189.2219 292.50206 292.50206 40533.137 40533.137 -72.801485 -73.766104 Loop time of 142.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.608 hours/ns, 7.013 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.25 | 127.25 | 127.25 | 0.0 | 89.24 Neigh | 1.2325 | 1.2325 | 1.2325 | 0.0 | 0.86 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 0.02 Output | 5.0275e-05 | 5.0275e-05 | 5.0275e-05 | 0.0 | 0.00 Modify | 14.061 | 14.061 | 14.061 | 0.0 | 9.86 Other | | 0.009557 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460777 ave 460777 max 460777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460777 Ave neighs/atom = 230.3885 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.871875924853, Press = -0.099361187354422 Setting up Verlet run ... Unit style : real Current step : 168000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -71802.289 -3113.6419 -73545.204 -3189.2219 292.50206 292.50206 40533.137 40533.137 -72.801485 -73.766104 169000 -71700.157 -3109.2131 -73495.929 -3187.0851 301.37285 301.37285 40474.593 40474.593 200.8381 203.4992 Loop time of 142.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.708 hours/ns, 6.995 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.62 | 127.62 | 127.62 | 0.0 | 89.28 Neigh | 1.1769 | 1.1769 | 1.1769 | 0.0 | 0.82 Comm | 0.032093 | 0.032093 | 0.032093 | 0.0 | 0.02 Output | 4.6337e-05 | 4.6337e-05 | 4.6337e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.87 Other | | 0.00957 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461455 ave 461455 max 461455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461455 Ave neighs/atom = 230.7275 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.887423227164, Press = 0.117280903478177 Setting up Verlet run ... Unit style : real Current step : 169000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -71700.157 -3109.2131 -73495.929 -3187.0851 301.37285 301.37285 40474.593 40474.593 200.8381 203.4992 170000 -71764.939 -3112.0223 -73503.158 -3187.3986 291.71407 291.71407 40498.371 40498.371 35.119702 35.585038 Loop time of 142.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.672 hours/ns, 7.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.5 | 127.5 | 127.5 | 0.0 | 89.28 Neigh | 1.1769 | 1.1769 | 1.1769 | 0.0 | 0.82 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 0.02 Output | 4.5075e-05 | 4.5075e-05 | 4.5075e-05 | 0.0 | 0.00 Modify | 14.098 | 14.098 | 14.098 | 0.0 | 9.87 Other | | 0.009523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7741 ave 7741 max 7741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460341 ave 460341 max 460341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460341 Ave neighs/atom = 230.1705 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.896727857922, Press = -0.117654890134198 Setting up Verlet run ... Unit style : real Current step : 170000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -71764.939 -3112.0223 -73503.158 -3187.3986 291.71407 291.71407 40498.371 40498.371 35.119702 35.585038 171000 -71781.265 -3112.7302 -73536.75 -3188.8553 294.61181 294.61181 40525.975 40525.975 -43.681785 -44.260569 Loop time of 142.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.710 hours/ns, 6.995 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.62 | 127.62 | 127.62 | 0.0 | 89.27 Neigh | 1.176 | 1.176 | 1.176 | 0.0 | 0.82 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 0.02 Output | 4.5295e-05 | 4.5295e-05 | 4.5295e-05 | 0.0 | 0.00 Modify | 14.123 | 14.123 | 14.123 | 0.0 | 9.88 Other | | 0.009533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460796 ave 460796 max 460796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460796 Ave neighs/atom = 230.398 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.913814768655, Press = 0.113798932297284 Setting up Verlet run ... Unit style : real Current step : 171000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -71781.265 -3112.7302 -73536.75 -3188.8553 294.61181 294.61181 40525.975 40525.975 -43.681785 -44.260569 172000 -71752.777 -3111.4949 -73498.608 -3187.2013 292.99151 292.99151 40473.257 40473.257 194.97366 197.55706 Loop time of 142.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.632 hours/ns, 7.009 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.32 | 127.32 | 127.32 | 0.0 | 89.23 Neigh | 1.2326 | 1.2326 | 1.2326 | 0.0 | 0.86 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 0.02 Output | 4.5676e-05 | 4.5676e-05 | 4.5676e-05 | 0.0 | 0.00 Modify | 14.087 | 14.087 | 14.087 | 0.0 | 9.87 Other | | 0.009495 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460694 ave 460694 max 460694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460694 Ave neighs/atom = 230.347 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.917503777755, Press = -0.178676921306463 Setting up Verlet run ... Unit style : real Current step : 172000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -71752.777 -3111.4949 -73498.608 -3187.2013 292.99151 292.99151 40473.257 40473.257 194.97366 197.55706 173000 -71806.319 -3113.8167 -73530.329 -3188.5768 289.3294 289.3294 40687.187 40687.187 -713.28446 -722.73548 Loop time of 142.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.684 hours/ns, 7.000 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 89.28 Neigh | 1.1768 | 1.1768 | 1.1768 | 0.0 | 0.82 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.02 Output | 4.6708e-05 | 4.6708e-05 | 4.6708e-05 | 0.0 | 0.00 Modify | 14.093 | 14.093 | 14.093 | 0.0 | 9.86 Other | | 0.009482 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459294 ave 459294 max 459294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459294 Ave neighs/atom = 229.647 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.919136607652, Press = 0.144826774177121 Setting up Verlet run ... Unit style : real Current step : 173000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -71806.319 -3113.8167 -73530.329 -3188.5768 289.3294 289.3294 40687.187 40687.187 -713.28446 -722.73548 174000 -71782.486 -3112.7832 -73547.442 -3189.3189 296.20107 296.20107 40292.653 40292.653 894.75711 906.61264 Loop time of 142.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.632 hours/ns, 7.009 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.29 | 127.29 | 127.29 | 0.0 | 89.22 Neigh | 1.236 | 1.236 | 1.236 | 0.0 | 0.87 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.02 Output | 4.4383e-05 | 4.4383e-05 | 4.4383e-05 | 0.0 | 0.00 Modify | 14.108 | 14.108 | 14.108 | 0.0 | 9.89 Other | | 0.009533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845 ave 7845 max 7845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462655 ave 462655 max 462655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462655 Ave neighs/atom = 231.3275 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.926721849271, Press = -0.00471799054278349 Setting up Verlet run ... Unit style : real Current step : 174000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -71782.486 -3112.7832 -73547.442 -3189.3189 296.20107 296.20107 40292.653 40292.653 894.75711 906.61264 175000 -71780.736 -3112.7073 -73531.92 -3188.6458 293.88982 293.88982 40627.389 40627.389 -510.04769 -516.80582 Loop time of 142.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.722 hours/ns, 6.993 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.61 | 127.61 | 127.61 | 0.0 | 89.24 Neigh | 1.2318 | 1.2318 | 1.2318 | 0.0 | 0.86 Comm | 0.032318 | 0.032318 | 0.032318 | 0.0 | 0.02 Output | 4.6367e-05 | 4.6367e-05 | 4.6367e-05 | 0.0 | 0.00 Modify | 14.115 | 14.115 | 14.115 | 0.0 | 9.87 Other | | 0.009523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460080 ave 460080 max 460080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460080 Ave neighs/atom = 230.04 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.936741416705, Press = -0.0348824633130525 Setting up Verlet run ... Unit style : real Current step : 175000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -71780.736 -3112.7073 -73531.92 -3188.6458 293.88982 293.88982 40627.389 40627.389 -510.04769 -516.80582 176000 -71727.668 -3110.406 -73502.629 -3187.3756 297.88031 297.88031 40456.048 40456.048 261.52015 264.98529 Loop time of 142.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.663 hours/ns, 7.003 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.49 | 127.49 | 127.49 | 0.0 | 89.29 Neigh | 1.176 | 1.176 | 1.176 | 0.0 | 0.82 Comm | 0.032139 | 0.032139 | 0.032139 | 0.0 | 0.02 Output | 4.5696e-05 | 4.5696e-05 | 4.5696e-05 | 0.0 | 0.00 Modify | 14.077 | 14.077 | 14.077 | 0.0 | 9.86 Other | | 0.009471 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462031 ave 462031 max 462031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462031 Ave neighs/atom = 231.0155 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.937516872348, Press = 0.0994516633159056 Setting up Verlet run ... Unit style : real Current step : 176000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -71727.668 -3110.406 -73502.629 -3187.3756 297.88031 297.88031 40456.048 40456.048 261.52015 264.98529 177000 -71865.148 -3116.3677 -73576.702 -3190.5878 287.23918 287.23918 40513.451 40513.451 -85.126919 -86.254851 Loop time of 142.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.647 hours/ns, 7.006 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.41 | 127.41 | 127.41 | 0.0 | 89.27 Neigh | 1.1781 | 1.1781 | 1.1781 | 0.0 | 0.83 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 0.02 Output | 4.5766e-05 | 4.5766e-05 | 4.5766e-05 | 0.0 | 0.00 Modify | 14.099 | 14.099 | 14.099 | 0.0 | 9.88 Other | | 0.009511 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460340 ave 460340 max 460340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460340 Ave neighs/atom = 230.17 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.927539549663, Press = -0.0698955856184634 Setting up Verlet run ... Unit style : real Current step : 177000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -71865.148 -3116.3677 -73576.702 -3190.5878 287.23918 287.23918 40513.451 40513.451 -85.126919 -86.254851 178000 -71748.234 -3111.2979 -73513.309 -3187.8388 296.22115 296.22115 40647.223 40647.223 -458.91138 -464.99196 Loop time of 142.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.601 hours/ns, 7.014 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 89.22 Neigh | 1.2337 | 1.2337 | 1.2337 | 0.0 | 0.87 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 0.02 Output | 4.5987e-05 | 4.5987e-05 | 4.5987e-05 | 0.0 | 0.00 Modify | 14.097 | 14.097 | 14.097 | 0.0 | 9.89 Other | | 0.009489 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7733 ave 7733 max 7733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460231 ave 460231 max 460231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460231 Ave neighs/atom = 230.1155 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.923523570937, Press = 0.136256217303586 Setting up Verlet run ... Unit style : real Current step : 178000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -71748.234 -3111.2979 -73513.309 -3187.8388 296.22115 296.22115 40647.223 40647.223 -458.91138 -464.99196 179000 -71827.154 -3114.7202 -73555.254 -3189.6577 290.01587 290.01587 40214.347 40214.347 1249.8144 1266.3745 Loop time of 142.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.625 hours/ns, 7.010 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 89.18 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 0.91 Comm | 0.032258 | 0.032258 | 0.032258 | 0.0 | 0.02 Output | 4.4754e-05 | 4.4754e-05 | 4.4754e-05 | 0.0 | 0.00 Modify | 14.099 | 14.099 | 14.099 | 0.0 | 9.88 Other | | 0.009472 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7872 ave 7872 max 7872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464398 ave 464398 max 464398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464398 Ave neighs/atom = 232.199 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.913976617257, Press = 0.114691571360683 Setting up Verlet run ... Unit style : real Current step : 179000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -71827.154 -3114.7202 -73555.254 -3189.6577 290.01587 290.01587 40214.347 40214.347 1249.8144 1266.3745 180000 -71731.733 -3110.5823 -73503.755 -3187.4245 297.38696 297.38696 40619.674 40619.674 -444.04916 -449.93281 Loop time of 142.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.667 hours/ns, 7.003 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.36 | 127.36 | 127.36 | 0.0 | 89.19 Neigh | 1.2916 | 1.2916 | 1.2916 | 0.0 | 0.90 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 0.02 Output | 4.6567e-05 | 4.6567e-05 | 4.6567e-05 | 0.0 | 0.00 Modify | 14.105 | 14.105 | 14.105 | 0.0 | 9.88 Other | | 0.009471 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460296 ave 460296 max 460296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460296 Ave neighs/atom = 230.148 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.903013957319, Press = -0.0439768662572335 Setting up Verlet run ... Unit style : real Current step : 180000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -71731.733 -3110.5823 -73503.755 -3187.4245 297.38696 297.38696 40619.674 40619.674 -444.04916 -449.93281 181000 -71707.771 -3109.5432 -73502.89 -3187.387 301.26331 301.26331 40464.385 40464.385 240.00001 243.18001 Loop time of 142.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.713 hours/ns, 6.995 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.58 | 127.58 | 127.58 | 0.0 | 89.23 Neigh | 1.2366 | 1.2366 | 1.2366 | 0.0 | 0.86 Comm | 0.032209 | 0.032209 | 0.032209 | 0.0 | 0.02 Output | 4.6788e-05 | 4.6788e-05 | 4.6788e-05 | 0.0 | 0.00 Modify | 14.114 | 14.114 | 14.114 | 0.0 | 9.87 Other | | 0.009528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461946 ave 461946 max 461946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461946 Ave neighs/atom = 230.973 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.903228898482, Press = 0.192026096471457 Setting up Verlet run ... Unit style : real Current step : 181000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -71707.771 -3109.5432 -73502.89 -3187.387 301.26331 301.26331 40464.385 40464.385 240.00001 243.18001 182000 -71815.695 -3114.2232 -73530.243 -3188.5731 287.7416 287.7416 40502.94 40502.94 21.530975 21.816261 Loop time of 142.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.583 hours/ns, 7.018 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.2 | 127.2 | 127.2 | 0.0 | 89.27 Neigh | 1.1727 | 1.1727 | 1.1727 | 0.0 | 0.82 Comm | 0.032111 | 0.032111 | 0.032111 | 0.0 | 0.02 Output | 4.6357e-05 | 4.6357e-05 | 4.6357e-05 | 0.0 | 0.00 Modify | 14.082 | 14.082 | 14.082 | 0.0 | 9.88 Other | | 0.009476 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7725 ave 7725 max 7725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461130 ave 461130 max 461130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461130 Ave neighs/atom = 230.565 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.906786150912, Press = -0.143723228516473 Setting up Verlet run ... Unit style : real Current step : 182000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -71815.695 -3114.2232 -73530.243 -3188.5731 287.7416 287.7416 40502.94 40502.94 21.530975 21.816261 183000 -71658.869 -3107.4227 -73469.293 -3185.9301 303.83178 303.83178 40567.44 40567.44 -207.8165 -210.57007 Loop time of 142.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.697 hours/ns, 6.997 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.58 | 127.58 | 127.58 | 0.0 | 89.27 Neigh | 1.1763 | 1.1763 | 1.1763 | 0.0 | 0.82 Comm | 0.032126 | 0.032126 | 0.032126 | 0.0 | 0.02 Output | 4.8711e-05 | 4.8711e-05 | 4.8711e-05 | 0.0 | 0.00 Modify | 14.114 | 14.114 | 14.114 | 0.0 | 9.88 Other | | 0.009546 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7728 ave 7728 max 7728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461532 ave 461532 max 461532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461532 Ave neighs/atom = 230.766 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.916763433209, Press = 0.209332756929613 Setting up Verlet run ... Unit style : real Current step : 183000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -71658.869 -3107.4227 -73469.293 -3185.9301 303.83178 303.83178 40567.44 40567.44 -207.8165 -210.57007 184000 -71776.841 -3112.5384 -73474.075 -3186.1374 284.83589 284.83589 40367.7 40367.7 558.17191 565.56768 Loop time of 142.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.574 hours/ns, 7.019 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 89.23 Neigh | 1.2322 | 1.2322 | 1.2322 | 0.0 | 0.86 Comm | 0.032172 | 0.032172 | 0.032172 | 0.0 | 0.02 Output | 4.8491e-05 | 4.8491e-05 | 4.8491e-05 | 0.0 | 0.00 Modify | 14.068 | 14.068 | 14.068 | 0.0 | 9.87 Other | | 0.009478 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7862 ave 7862 max 7862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462320 ave 462320 max 462320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462320 Ave neighs/atom = 231.16 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.925612887562, Press = -0.0255507355444692 Setting up Verlet run ... Unit style : real Current step : 184000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -71776.841 -3112.5384 -73474.075 -3186.1374 284.83589 284.83589 40367.7 40367.7 558.17191 565.56768 185000 -71734.263 -3110.692 -73489.768 -3186.8179 294.61503 294.61503 40702.181 40702.181 -889.39321 -901.17767 Loop time of 142.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.706 hours/ns, 6.996 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.57 | 127.57 | 127.57 | 0.0 | 89.25 Neigh | 1.2339 | 1.2339 | 1.2339 | 0.0 | 0.86 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 0.02 Output | 4.6076e-05 | 4.6076e-05 | 4.6076e-05 | 0.0 | 0.00 Modify | 14.09 | 14.09 | 14.09 | 0.0 | 9.86 Other | | 0.009524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460034 ave 460034 max 460034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460034 Ave neighs/atom = 230.017 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.941174024295, Press = -0.032939097826 Setting up Verlet run ... Unit style : real Current step : 185000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -71734.263 -3110.692 -73489.768 -3186.8179 294.61503 294.61503 40702.181 40702.181 -889.39321 -901.17767 186000 -71861.173 -3116.1954 -73565.91 -3190.1198 286.09504 286.09504 40458.956 40458.956 257.41944 260.83025 Loop time of 142.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.639 hours/ns, 7.008 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 89.27 Neigh | 1.1767 | 1.1767 | 1.1767 | 0.0 | 0.82 Comm | 0.032135 | 0.032135 | 0.032135 | 0.0 | 0.02 Output | 4.5615e-05 | 4.5615e-05 | 4.5615e-05 | 0.0 | 0.00 Modify | 14.097 | 14.097 | 14.097 | 0.0 | 9.88 Other | | 0.009585 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461782 ave 461782 max 461782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461782 Ave neighs/atom = 230.891 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.928141205475, Press = 0.172322504428876 Setting up Verlet run ... Unit style : real Current step : 186000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -71861.173 -3116.1954 -73565.91 -3190.1198 286.09504 286.09504 40458.956 40458.956 257.41944 260.83025 187000 -71769.338 -3112.213 -73538.307 -3188.9228 296.87466 296.87466 40536.862 40536.862 16.241891 16.457096 Loop time of 142.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.578 hours/ns, 7.018 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.2 | 127.2 | 127.2 | 0.0 | 89.28 Neigh | 1.1744 | 1.1744 | 1.1744 | 0.0 | 0.82 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.02 Output | 5.1938e-05 | 5.1938e-05 | 5.1938e-05 | 0.0 | 0.00 Modify | 14.064 | 14.064 | 14.064 | 0.0 | 9.87 Other | | 0.009564 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460844 ave 460844 max 460844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460844 Ave neighs/atom = 230.422 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.927441741022, Press = -0.0995436644176997 Setting up Verlet run ... Unit style : real Current step : 187000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -71769.338 -3112.213 -73538.307 -3188.9228 296.87466 296.87466 40536.862 40536.862 16.241891 16.457096 188000 -71739.322 -3110.9114 -73579.682 -3190.717 308.85576 308.85576 40527.95 40527.95 109.29248 110.7406 Loop time of 142.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.670 hours/ns, 7.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.43 | 127.43 | 127.43 | 0.0 | 89.23 Neigh | 1.232 | 1.232 | 1.232 | 0.0 | 0.86 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 0.02 Output | 5.0335e-05 | 5.0335e-05 | 5.0335e-05 | 0.0 | 0.00 Modify | 14.111 | 14.111 | 14.111 | 0.0 | 9.88 Other | | 0.009521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461236 ave 461236 max 461236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461236 Ave neighs/atom = 230.618 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.929470656548, Press = 0.139664883709725 Setting up Verlet run ... Unit style : real Current step : 188000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -71739.322 -3110.9114 -73579.682 -3190.717 308.85576 308.85576 40527.95 40527.95 109.29248 110.7406 189000 -71794.906 -3113.3218 -73561.302 -3189.9199 296.44285 296.44285 40462.191 40462.191 287.35346 291.16089 Loop time of 142.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.616 hours/ns, 7.012 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.3 | 127.3 | 127.3 | 0.0 | 89.26 Neigh | 1.175 | 1.175 | 1.175 | 0.0 | 0.82 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 0.02 Output | 5.1808e-05 | 5.1808e-05 | 5.1808e-05 | 0.0 | 0.00 Modify | 14.098 | 14.098 | 14.098 | 0.0 | 9.89 Other | | 0.0095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7742 ave 7742 max 7742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461391 ave 461391 max 461391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461391 Ave neighs/atom = 230.6955 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.946661384517, Press = -0.0530465880213121 Setting up Verlet run ... Unit style : real Current step : 189000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -71794.906 -3113.3218 -73561.302 -3189.9199 296.44285 296.44285 40462.191 40462.191 287.35346 291.16089 190000 -71737.545 -3110.8344 -73470.505 -3185.9826 290.83143 290.83143 40685.413 40685.413 -797.68473 -808.25405 Loop time of 142.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.630 hours/ns, 7.009 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.3 | 127.3 | 127.3 | 0.0 | 89.23 Neigh | 1.2336 | 1.2336 | 1.2336 | 0.0 | 0.86 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 0.02 Output | 4.5385e-05 | 4.5385e-05 | 4.5385e-05 | 0.0 | 0.00 Modify | 14.087 | 14.087 | 14.087 | 0.0 | 9.87 Other | | 0.009478 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459905 ave 459905 max 459905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459905 Ave neighs/atom = 229.9525 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.947620642702, Press = 0.114844606560599 Setting up Verlet run ... Unit style : real Current step : 190000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -71737.545 -3110.8344 -73470.505 -3185.9826 290.83143 290.83143 40685.413 40685.413 -797.68473 -808.25405 191000 -71739.319 -3110.9113 -73511.98 -3187.7812 297.49435 297.49435 40322.379 40322.379 916.57246 928.71704 Loop time of 142.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.611 hours/ns, 7.013 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.24 | 127.24 | 127.24 | 0.0 | 89.23 Neigh | 1.231 | 1.231 | 1.231 | 0.0 | 0.86 Comm | 0.03225 | 0.03225 | 0.03225 | 0.0 | 0.02 Output | 5.357e-05 | 5.357e-05 | 5.357e-05 | 0.0 | 0.00 Modify | 14.087 | 14.087 | 14.087 | 0.0 | 9.88 Other | | 0.00945 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7849 ave 7849 max 7849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 463304 ave 463304 max 463304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463304 Ave neighs/atom = 231.652 Neighbor list builds = 21 Dangerous builds = 0 40515.8599886338 LAMMPS calculation completed