LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 45332.2795258328 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.827 | 5.827 | 5.827 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58702.369 -58702.369 -58964.114 -58964.114 253.15 253.15 45332.28 45332.28 6167.3032 6167.3032 1000 -58416.824 -58416.824 -58687.273 -58687.273 261.56813 261.56813 45532.041 45532.041 713.81755 713.81755 Loop time of 54.4203 on 1 procs for 1000 steps with 8000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.376 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.917 | 53.917 | 53.917 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 0.09 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.41893 | 0.41893 | 0.41893 | 0.0 | 0.77 Other | | 0.03298 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58416.824 -58416.824 -58687.273 -58687.273 261.56813 261.56813 45532.041 45532.041 713.81755 713.81755 2000 -58443.605 -58443.605 -58702.122 -58702.122 250.02829 250.02829 45548.587 45548.587 -1889.9626 -1889.9626 Loop time of 55.9898 on 1 procs for 1000 steps with 8000 atoms Performance: 1.543 ns/day, 15.553 hours/ns, 17.860 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.481 | 55.481 | 55.481 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083735 | 0.083735 | 0.083735 | 0.0 | 0.15 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.37208 | 0.37208 | 0.37208 | 0.0 | 0.66 Other | | 0.05276 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58402.314 -58402.314 -58678.854 -58678.854 267.45988 267.45988 45525.443 45525.443 1781.1586 1781.1586 3000 -58390.533 -58390.533 -58671.113 -58671.113 271.36696 271.36696 45538.909 45538.909 704.69406 704.69406 Loop time of 54.7286 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.202 hours/ns, 18.272 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.268 | 54.268 | 54.268 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051222 | 0.051222 | 0.051222 | 0.0 | 0.09 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3561 | 0.3561 | 0.3561 | 0.0 | 0.65 Other | | 0.05334 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58390.533 -58390.533 -58671.113 -58671.113 271.36696 271.36696 45538.909 45538.909 704.69406 704.69406 4000 -58392.754 -58392.754 -58681.463 -58681.463 279.22917 279.22917 45543.394 45543.394 120.65746 120.65746 Loop time of 54.0716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.626 | 53.626 | 53.626 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048818 | 0.048818 | 0.048818 | 0.0 | 0.09 Output | 5.39e-05 | 5.39e-05 | 5.39e-05 | 0.0 | 0.00 Modify | 0.36364 | 0.36364 | 0.36364 | 0.0 | 0.67 Other | | 0.03343 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58392.754 -58392.754 -58681.463 -58681..005 332.86337 332.86337 45586.741 45586.741 1137.4041 1137.4041 5000 -58272.196 -58272.196 -58610.955 -58610.955 327.63517 327.63517 45618.11 45618.11 -2128.5696 -2128.5696 Loop time of 55.8569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.516 hours/ns, 17.903 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.246 | 55.246 | 55.246 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.20 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.44912 | 0.44912 | 0.44912 | 0.0 | 0.80 Other | | 0.05232 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.421091162218, Press = 606.522764646025 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58272.196 -58272.196 -58610.955 -58610.955 327.63517 327.63517 45618.11 45618.11 -2128.5696 -2128.5696 6000 -58261.537 -58261.537 -58615.989 -58615.989 342.81368 342.81368 45600.785 45600.785 -555.13974 -555.13974 Loop time of 53.996 on 1 procs for 1000 steps with 8000 atoms Performance: 1.600 ns/day, 14.999 hours/ns, 18.520 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.473 | 53.473 | 53.473 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050471 | 0.050471 | 0.050471 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.43946 | 0.43946 | 0.43946 | 0.0 | 0.81 Other | | 0.03344 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705119712493, Press = -55.899782112364 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58261.537 -58261.537 -58615.989 -58615.989 342.81368 342.81368 45600.785 45600.785 -555.13974 -555.13974 7000 -58273.765 -58273.765 -58609.193 -58609.193 324.41371 324.41371 45550.317 45550.317 4057.6968 4057.6968 Loop time of 56.5412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.528 ns/day, 15.706 hours/ns, 17.686 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.112 | 56.112 | 56.112 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070885 | 0.070885 | 0.070885 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.3245 | 0.3245 | 0.3245 | 0.0 | 0.57 Other | | 0.03351 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960780269535, Press = 37.1503972600281 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58273.765 -58273.765 -58609.193 -58609.193 324.41371 324.41371 45550.317 45550.317 4057.6968 4057.6968 8000 -58262.992 -58262.992 -58607.532 -58607.532 333.22681 333.22681 45604.163 45604.163 -667.52971 -667.52971 Loop time of 53.6688 on 1 procs for 1000 steps with 8000 atoms Performance: 1.610 ns/day, 14.908 hours/ns, 18.633 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.16 | 53.16 | 53.16 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069859 | 0.069859 | 0.069859 | 0.0 | 0.13 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.39174 | 0.39174 | 0.39174 | 0.0 | 0.73 Other | | 0.04691 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096976485779, Press = 29.5618153778234 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58262.992 -58262.992 -58607.532 -58607.532 333.22681 333.22681 45604.163 45604.163 -667.52971 -667.52971 9000 -58269.835 -58269.835 -58613.873 -58613.873 332.74105 332.74105 45603.272 45603.272 -731.55182 -731.55182 Loop time of 52.8277 on 1 procs for 1000 steps with 8000 atoms Performance: 1.636 ns/day, 14.674 hours/ns, 18.929 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.289 | 52.289 | 52.289 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056379 | 0.056379 | 0.056379 | 0.0 | 0.11 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.44963 | 0.44963 | 0.44963 | 0.0 | 0.85 Other | | 0.0324 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.030362981676, Press = 17.7509220932877 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58353.297 -58353.297 -58653.199 -58653.199 290.05408 290.05408 45567.309 45567.309 -465.34533 -465.34533 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 Loop time of 54.5821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.321 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.102 | 54.102 | 54.102 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059853 | 0.059853 | 0.059853 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.36679 | 0.36679 | 0.36679 | 0.0 | 0.67 Other | | 0.053 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129018203843, Press = 8.74552189137436 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 11000 -58347.921 -58347.921 -58653.163 -58653.163 295.21865 295.21865 45572.197 45572.197 -660.521 -660.521 Loop time of 56.4015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.667 hours/ns, 17.730 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.804 | 55.804 | 55.804 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069913 | 0.069913 | 0.069913 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.48478 | 0.48478 | 0.48478 | 0.0 | 0.86 Other | | 0.04243 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002367178715, Press = -4.35977235074588 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/an/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58432.383 -58432.383 -58696.07 -58696.07 255.0285 255.0285 45551.507 45551.507 -1832.487 -1832.487 12000 -58440.257 -58440.257 -58699.667 -58699.667 250.89221 250.89221 45562.913 45562.913 -3059.259 -3059.259 Loop time of 53.7992 on 1 procs for 1000 steps with 8000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.274 | 53.274 | 53.274 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089616 | 0.089616 | 0.089616 | 0.0 | 0.17 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.40293 | 0.40293 | 0.40293 | 0.0 | 0.75 Other | | 0.03259 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001881547383, Press = -12.9080016824483 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58440.257 -58440.257 -58699.667 -58699.667 250.89221 250.89221 45562.913 45562.913 -3059.259 -3059.259 13000 -58434.304 -58434.304 -58697.241 -58697.241 254.30314 254.30314 45519.035 45519.035 1266.1388 1266.1388 Loop time of 52.0172 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.449 hours/ns, 19.224 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.531 | 51.531 | 51.531 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.21 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.34741 | 0.34741 | 0.34741 | 0.0 | 0.67 Other | | 0.03131 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91020711151, Press = -12.3498744339688 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.304 -58434.304 -58697.241 -58697.241 254.30314 254.30314 45519.035 45519.035 1266.1388 1266.1388 14000 -58443.564 -58443.564 -58699.526 -58699.526 247.55716 247.55716 45504.53 45504.53 2190.9446 2190.9446 Loop time of 55.1985 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.685 | 54.685 | 54.685 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047133 | 0.047133 | 0.047133 | 0.0 | 0.09 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.43192 | 0.43192 | 0.43192 | 0.0 | 0.78 Other | | 0.03434 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863404538902, Press = -3.2524229973066 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58443.564 -58443.564 -58699.526 -58699.526 247.55716 247.55716 45504.53 45504.53 2190.9446 2190.9446 15000 -58434.811 -58434.811 -58694.457 -58694.457 251.11978 251.11978 45525.865 45525.865 569.38102 569.38102 Loop time of 54.4957 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.914 | 53.914 | 53.914 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047712 | 0.047712 | 0.047712 | 0.0 | 0.09 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.48228 | 0.48228 | 0.48228 | 0.0 | 0.88 Other | | 0.05144 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817263965401, Press = 0.39600611958987 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58434.811 -58434.811 -58694.457 -58694.457 251.11978 251.11978 45525.865 45525.865 569.38102 569.38102 16000 -58435.456 -58435.456 -58696.611 -58696.611 252.57939 252.57939 45551.093 45551.093 -1940.9779 -1940.9779 Loop time of 50.8543 on 1 procs for 1000 steps with 8000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.664 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.3 | 50.3 | 50.3 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047154 | 0.047154 | 0.047154 | 0.0 | 0.09 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.47568 | 0.47568 | 0.47568 | 0.0 | 0.94 Other | | 0.03133 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808939144363, Press = -2.29408455500727 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58435.456 -58435.456 -58696.611 -58696.611 252.57939 252.57939 45551.093 45551.093 -1940.9779 -1940.9779 17000 -58435.088 -58435.088 -58694.088 -58694.088 250.49547 250.49547 45542.554 45542.554 -900.26674 -900.26674 Loop time of 53.5712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.881 hours/ns, 18.667 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.032 | 53.032 | 53.032 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06702 | 0.06702 | 0.06702 | 0.0 | 0.13 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.42064 | 0.42064 | 0.42064 | 0.0 | 0.79 Other | | 0.05165 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894413158424, Press = -6.842105562979 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58435.088 -58435.088 -58694.088 -58694.088 250.49547 250.49547 45542.554 45542.554 -900.26674 -900.26674 18000 -58427.618 -58427.618 -58692.926 -58692.926 256.59553 256.59553 45508.382 45508.382 2405.7729 2405.7729 Loop time of 55.5345 on 1 procs for 1000 steps with 8000 atoms Performance: 1.556 ns/day, 15.426 hours/ns, 18.007 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.97 | 54.97 | 54.97 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067631 | 0.067631 | 0.067631 | 0.0 | 0.12 Output | 6.05e-05 | 6.05e-05 | 6.05e-05 | 0.0 | 0.00 Modify | 0.46559 | 0.46559 | 0.46559 | 0.0 | 0.84 Other | | 0.03157 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96567656231, Press = -5.31662523264727 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58427.618 -58427.618 -58692.926 -58692.926 256.59553 256.59553 45508.382 45508.382 2405.7729 2405.7729 19000 -58439.107 -58439.107 -58697.831 -58697.831 250.22793 250.22793 45496.696 45496.696 3170.3628 3170.3628 Loop time of 49.1531 on 1 procs for 1000 steps with 8000 atoms Performance: 1.758 ns/day, 13.654 hours/ns, 20.345 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.673 | 48.673 | 48.673 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.40196 | 0.40196 | 0.40196 | 0.0 | 0.82 Other | | 0.0312 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022639303576, Press = 1.96911093311842 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58439.107 -58439.107 -58697.831 -58697.831 250.22793 250.22793 45496.696 45496.696 3170.3628 3170.3628 20000 -58432.999 -58432.999 -58699.075 -58699.075 257.33857 257.33857 45546.416 45546.416 -1446.1969 -1446.1969 Loop time of 54.4621 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.128 hours/ns, 18.361 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.917 | 53.917 | 53.917 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047524 | 0.047524 | 0.047524 | 0.0 | 0.09 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.46537 | 0.46537 | 0.46537 | 0.0 | 0.85 Other | | 0.03227 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.018868800959, Press = 0.67856116693717 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58432.999 -58432.999 -58699.075 -58699.075 257.33857 257.33857 45546.416 45546.416 -1446.1969 -1446.1969 21000 -58439.037 -58439.037 -58699.617 -58699.617 252.02274 252.02274 45541.427 45541.427 -1015.3462 -1015.3462 Loop time of 56.399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.666 hours/ns, 17.731 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.88 | 55.88 | 55.88 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068237 | 0.068237 | 0.068237 | 0.0 | 0.12 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.39907 | 0.39907 | 0.39907 | 0.0 | 0.71 Other | | 0.05146 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039674164795, Press = -3.04313906965939 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58439.037 -58439.037 -58699.617 -58699.617 252.02274 252.02274 45541.427 45541.427 -1015.3462 -1015.3462 22000 -58433.531 -58433.531 -58696.077 -58696.077 253.92486 253.92486 45528.848 45528.848 279.90341 279.90341 Loop time of 53.2972 on 1 procs for 1000 steps with 8000 atoms Performance: 1.621 ns/day, 14.805 hours/ns, 18.763 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.785 | 52.785 | 52.785 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087024 | 0.087024 | 0.087024 | 0.0 | 0.16 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.37355 | 0.37355 | 0.37355 | 0.0 | 0.70 Other | | 0.05177 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08791075604, Press = -3.46872150235095 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58433.531 -58433.531 -58696.077 -58696.077 253.92486 253.92486 45528.848 45528.848 279.90341 279.90341 23000 -58437.517 -58437.517 -58696.847 -58696.847 250.81416 250.81416 45513.298 45513.298 1612.1856 1612.1856 Loop time of 52.9001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.633 ns/day, 14.694 hours/ns, 18.904 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.443 | 52.443 | 52.443 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 0.09 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.35879 | 0.35879 | 0.35879 | 0.0 | 0.68 Other | | 0.05154 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13248984678, Press = -1.76237869316708 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58437.517 -58437.517 -58696.847 -58696.847 250.81416 250.81416 45513.298 45513.298 1612.1856 1612.1856 24000 -58430.32 -58430.32 -58693.815 -58693.815 254.84326 254.84326 45528.635 45528.635 351.50704 351.50704 Loop time of 55.5214 on 1 procs for 1000 steps with 8000 atoms Performance: 1.556 ns/day, 15.423 hours/ns, 18.011 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.075 | 55.075 | 55.075 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047965 | 0.047965 | 0.047965 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.3663 | 0.3663 | 0.3663 | 0.0 | 0.66 Other | | 0.03202 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16733526465, Press = 1.57243525826292 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58430.32 -58430.32 -58693.815 -58693.815 254.84326 254.84326 45528.635 45528.635 351.50704 351.50704 25000 -58437.93 -58437.93 -58696.384 -58696.384 249.96679 249.96679 45567.221 45567.221 -3285.8625 -3285.8625 Loop time of 51.4813 on 1 procs for 1000 steps with 8000 atoms Performance: 1.678 ns/day, 14.300 hours/ns, 19.425 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.978 | 50.978 | 50.978 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046646 | 0.046646 | 0.046646 | 0.0 | 0.09 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.40519 | 0.40519 | 0.40519 | 0.0 | 0.79 Other | | 0.05123 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178546099664, Press = -0.970295383511056 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58437.93 -58437.93 -58696.384 -58696.384 249.96679 249.96679 45567.221 45567.221 -3285.8625 -3285.8625 26000 -58434.411 -58434.411 -58699.917 -58699.917 256.78738 256.78738 45545.409 45545.409 -1326.4444 -1326.4444 Loop time of 54.3993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.893 | 53.893 | 53.893 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 0.72 Other | | 0.05072 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173227891331, Press = -4.29806502647875 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.411 -58434.411 -58699.917 -58699.917 256.78738 256.78738 45545.409 45545.409 -1326.4444 -1326.4444 27000 -58440.709 -58440.709 -58699.733 -58699.733 250.51872 250.51872 45515.314 45515.314 1384.8892 1384.8892 Loop time of 51.0902 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.192 hours/ns, 19.573 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.546 | 50.546 | 50.546 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.46708 | 0.46708 | 0.46708 | 0.0 | 0.91 Other | | 0.03084 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158677443607, Press = -2.69014136890897 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58440.709 -58440.709 -58699.733 -58699.733 250.51872 250.51872 45515.314 45515.314 1384.8892 1384.8892 28000 -58433.784 -58433.784 -58698.532 -58698.532 256.05532 256.05532 45517.706 45517.706 1289.4908 1289.4908 Loop time of 55.0692 on 1 procs for 1000 steps with 8000 atoms Performance: 1.569 ns/day, 15.297 hours/ns, 18.159 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.517 | 54.517 | 54.517 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067164 | 0.067164 | 0.067164 | 0.0 | 0.12 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.42809 | 0.42809 | 0.42809 | 0.0 | 0.78 Other | | 0.05669 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127053271615, Press = -0.670166381442109 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58433.784 -58433.784 -58698.532 -58698.532 256.05532 256.05532 45517.706 45517.706 1289.4908 1289.4908 29000 -58436.804 -58436.804 -58697.476 -58697.476 252.11218 252.11218 45536.647 45536.647 -562.56888 -562.56888 Loop time of 51.1874 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.219 hours/ns, 19.536 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.792 | 50.792 | 50.792 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046426 | 0.046426 | 0.046426 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.31382 | 0.31382 | 0.31382 | 0.0 | 0.61 Other | | 0.0352 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077993664284, Press = -0.440066363321353 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58436.804 -58436.804 -58697.476 -58697.476 252.11218 252.11218 45536.647 45536.647 -562.56888 -562.56888 30000 -58439.995 -58439.995 -58698.332 -58698.332 249.85379 249.85379 45545.242 45545.242 -1454.0533 -1454.0533 Loop time of 51.6208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.192 | 51.192 | 51.192 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 0.09 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.64 Other | | 0.05101 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.067493551631, Press = -1.79763298112697 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58439.995 -58439.995 -58698.332 -58698.332 249.85379 249.85379 45545.242 45545.242 -1454.0533 -1454.0533 31000 -58435.369 -58435.369 -58697.503 -58697.503 253.52655 253.52655 45535.207 45535.207 -409.65991 -409.65991 Loop time of 52.3392 on 1 procs for 1000 steps with 8000 atoms Performance: 1.651 ns/day, 14.539 hours/ns, 19.106 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.849 | 51.849 | 51.849 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067477 | 0.067477 | 0.067477 | 0.0 | 0.13 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.37158 | 0.37158 | 0.37158 | 0.0 | 0.71 Other | | 0.05127 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095460475481, Press = -3.82147814437381 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58435.369 -58435.369 -58697.503 -58697.503 253.52655 253.52655 45535.207 45535.207 -409.65991 -409.65991 32000 -58430.114 -58430.114 -58693.222 -58693.222 254.46863 254.46863 45493.501 45493.501 3754.0465 3754.0465 Loop time of 47.8456 on 1 procs for 1000 steps with 8000 atoms Performance: 1.806 ns/day, 13.290 hours/ns, 20.901 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.341 | 47.341 | 47.341 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.42811 | 0.42811 | 0.42811 | 0.0 | 0.89 Other | | 0.03066 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120703325681, Press = -2.09424960400643 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58430.114 -58430.114 -58693.222 -58693.222 254.46863 254.46863 45493.501 45493.501 3754.0465 3754.0465 33000 -58438.007 -58438.007 -58699.354 -58699.354 252.76561 252.76561 45513.864 45513.864 1557.9003 1557.9003 Loop time of 47.6709 on 1 procs for 1000 steps with 8000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.26 | 47.26 | 47.26 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046496 | 0.046496 | 0.046496 | 0.0 | 0.10 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.33156 | 0.33156 | 0.33156 | 0.0 | 0.70 Other | | 0.03248 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15548302601, Press = 0.760361699910229 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58438.007 -58438.007 -58699.354 -58699.354 252.76561 252.76561 45513.864 45513.864 1557.9003 1557.9003 34000 -58442.242 -58442.242 -58697.565 -58697.565 246.93835 246.93835 45539.812 45539.812 -924.74099 -924.74099 Loop time of 49.7428 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.817 hours/ns, 20.103 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.252 | 49.252 | 49.252 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050583 | 0.050583 | 0.050583 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.40881 | 0.40881 | 0.40881 | 0.0 | 0.82 Other | | 0.0312 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159661403746, Press = -0.637363256758176 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58442.242 -58442.242 -58697.565 -58697.565 246.93835 246.93835 45539.812 45539.812 -924.74099 -924.74099 35000 -58434.522 -58434.522 -58696.326 -58696.326 253.20726 253.20726 45542.26 45542.26 -913.69827 -913.69827 Loop time of 46.4835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.513 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.072 | 46.072 | 46.072 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.33251 | 0.33251 | 0.33251 | 0.0 | 0.72 Other | | 0.03133 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13025798256, Press = -1.79489144200611 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58434.522 -58434.522 -58696.326 -58696.326 253.20726 253.20726 45542.26 45542.26 -913.69827 -913.69827 36000 -58441.428 -58441.428 -58700.64 -58700.64 250.7003 250.7003 45522.432 45522.432 513.51319 513.51319 Loop time of 50.1687 on 1 procs for 1000 steps with 8000 atoms Performance: 1.722 ns/day, 13.936 hours/ns, 19.933 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.716 | 49.716 | 49.716 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046723 | 0.046723 | 0.046723 | 0.0 | 0.09 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.37507 | 0.37507 | 0.37507 | 0.0 | 0.75 Other | | 0.03119 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094055976065, Press = -2.05594245446579 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58441.428 -58441.428 -58700.64 -58700.64 250.7003 250.7003 45522.432 45522.432 513.51319 513.51319 37000 -58438.32 -58438.32 -58699.847 -58699.847 252.93909 252.93909 45512.017 45512.017 1603.3759 1603.3759 Loop time of 49.0746 on 1 procs for 1000 steps withs with 8000 atoms Performance: 1.824 ns/day, 13.160 hours/ns, 21.108 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.882 | 46.882 | 46.882 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047579 | 0.047579 | 0.047579 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.41354 | 0.41354 | 0.41354 | 0.0 | 0.87 Other | | 0.03155 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031794574754, Press = -1.32144986273336 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58388.681 -58388.681 -58674.592 -58674.592 276.52322 276.52322 45522.706 45522.706 2386.8455 2386.8455 38000 -58394.528 -58394.528 -58675.629 -58675.629 271.87024 271.87024 45527.278 45527.278 1819.4959 1819.4959 Loop time of 47.4469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.821 ns/day, 13.180 hours/ns, 21.076 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.948 | 46.948 | 46.948 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046305 | 0.046305 | 0.046305 | 0.0 | 0.10 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.40515 | 0.40515 | 0.40515 | 0.0 | 0.85 Other | | 0.04693 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023330153572, Press = -1.99448733532772 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58394.528 -58394.528 -58675.629 -58675.629 271.87024 271.87024 45527.278 45527.278 1819.4959 1819.4959 39000 -58399.104 -58399.104 -58680.31 -58680.31 271.97185 271.97185 45531.644 45531.644 1201.3101 1201.3101 Loop time of 47.8933 on 1 procs for 1000 steps with 8000 atoms Performance: 1.804 ns/day, 13.304 hours/ns, 20.880 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.484 | 47.484 | 47.484 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 0.10 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.33108 | 0.33108 | 0.33108 | 0.0 | 0.69 Other | | 0.0317 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007418689016, Press = -2.39142132078892 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58399.104 -58399.104 -58680.31 -58680.31 271.97185 271.97185 45531.644 45531.644 1201.3101 1201.3101 40000 -58391.093 -58391.093 -58674.113 -58674.113 273.72624 273.72624 45548.107 45548.107 34.008082 34.008082 Loop time of 45.9245 on 1 procs for 1000 steps with 8000 atoms Performance: 1.881 ns/day, 12.757 hours/ns, 21.775 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.488 | 45.488 | 45.488 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046798 | 0.046798 | 0.046798 | 0.0 | 0.10 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.33776 | 0.33776 | 0.33776 | 0.0 | 0.74 Other | | 0.0518 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980078909766, Press = -2.25486749778688 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58391.093 -58391.093 -58674.113 -58674.113 273.72624 273.72624 45548.107 45548.107 34.008082 34.008082 41000 -58388.057 -58388.057 -58672.592 -58672.592 275.19154 275.19154 45558.843 45558.843 -695.17557 -695.17557 Loop time of 50.0968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.916 hours/ns, 19.961 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.634 | 49.634 | 49.634 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047282 | 0.047282 | 0.047282 | 0.0 | 0.09 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.38323 | 0.38323 | 0.38323 | 0.0 | 0.76 Other | | 0.03211 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3680000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773684577221, Press = -0.202751640719516 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58315.803 -58315.803 -58635.599 -58635.599 309.29488 309.29488 45561.126 45561.126 1599.5829 1599.5829 42000 -58307.873 -58307.873 -58632.28 -58632.28 313.75407 313.75407 45591.317 45591.317 -940.03718 -940.03718 Loop time of 47.2226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.830 ns/day, 13.117 hours/ns, 21.176 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.797 | 46.797 | 46.797 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06631 | 0.06631 | 0.06631 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.32793 | 0.32793 | 0.32793 | 0.0 | 0.69 Other | | 0.03144 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770100772785, Press = 2.50095483766326 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58307.873 -58307.873 -58632.28 -58632.28 313.75407 313.75407 45591.317 45591.317 -940.03718 -940.03718 43000 -58311.118 -58311.118 -58633.146 -58633.146 311.45385 311.45385 45573.734 45573.734 508.20606 508.20606 Loop time of 46.0915 on 1 procs for 1000 steps with 8000 atoms Performance: 1.875 ns/day, 12.803 hours/ns, 21.696 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.603 | 45.603 | 45.603 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076382 | 0.076382 | 0.076382 | 0.0 | 0.17 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.36033 | 0.36033 | 0.36033 | 0.0 | 0.78 Other | | 0.05149 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.736924447324, Press = 0.0132924795918383 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58311.118 -58311.118 -58633.146 -58633.146 311.45385 311.45385 45573.734 45573.734 508.20606 508.20606 44000 06.11249 44000 -58434.971 -58434.971 -58696.906 -58696.906 253.33399 253.33399 45562.282 45562.282 -2867.5106 -2867.5106 Loop time of 57.6292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.499 ns/day, 16.008 hours/ns, 17.352 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.103 | 57.103 | 57.103 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087236 | 0.087236 | 0.087236 | 0.0 | 0.15 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.36746 | 0.36746 | 0.36746 | 0.0 | 0.64 Other | | 0.07129 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.107023146891, Press = -2.08625956292205 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.971 -58434.971 -58696.906 -58696.906 253.33399 253.33399 45562.282 45562.282 -2867.5106 -2867.5106 45000 -58432.782 -58432.782 -58694.566 -58694.566 253.18799 253.18799 45519.319 45519.319 1241.308 1241.308 Loop time of 63.895 on 1 procs for 1000 steps with 8000 atoms Performance: 1.352 ns/day, 17.749 hours/ns, 15.651 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.357 | 63.357 | 63.357 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089407 | 0.089407 | 0.089407 | 0.0 | 0.14 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.37743 | 0.37743 | 0.37743 | 0.0 | 0.59 Other | | 0.07075 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111524652853, Press = -2.92392738864227 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58432.782 -58432.782 -58694.566 -58694.566 253.18799 253.18799 45519.319 45519.319 1241.308 1241.308 46000 -58435.469 -58435.469 -58698.823 -58698.823 254.70703 254.70703 45497.185 45497.185 3217.0174 3217.0174 Loop time of 68.3272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.265 ns/day, 18.980 hours/ns, 14.635 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.704 | 67.704 | 67.704 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067072 | 0.067072 | 0.067072 | 0.0 | 0.10 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.50278 | 0.50278 | 0.50278 | 0.0 | 0.74 Other | | 0.05319 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127841518462, Press = -0.529422070305463 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58435.469 -58435.469 -58698.823 -58698.823 254.70703 254.70703 45497.185 45497.185 3217.0174 3217.0174 47000 -58436.87 -58436.87 -58698.43 -58698.43 252.97125 252.97125 45528.213 45528.213 247.24257 247.24257 Loop time of 62.1944 on 1 procs for 1000 steps with 8000 atoms Performance: 1.389 ns/day, 17.276 hours/ns, 16.079 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.577 | 61.577 | 61.577 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067479 | 0.067479 | 0.067479 | 0.0 | 0.11 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.47791 | 0.47791 | 0.47791 | 0.0 | 0.77 Other | | 0.07153 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120481902699, Press = 0.467742164080654 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58436.87 -58436.87 -58698.43 -58698.43 252.97125 252.97125 45528.213 45528.213 247.24257 247.24257 48000 -58432.897 -58432.897 -58695.527 -58695.527 254.00589 254.00589 45552.631 45552.631 -1768.408 -1768.408 Loop time of 58.7899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.331 hours/ns, 17.010 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.286 | 58.286 | 58.286 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 0.08 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.39277 | 0.39277 | 0.39277 | 0.0 | 0.67 Other | | 0.06362 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125590043194, Press = -0.664401740277892 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58432.897 -58432.897 -58695.527 -58695.527 254.00589 254.00589 45552.631 45552.631 -1768.408 -1768.408 49000 -58441.865 -58441.865 -58701.054 -58701.054 250.67768 250.67768 45538.517 45538.517 -924.93166 -924.93166 Loop time of 60.8425 on 1 procs for 1000 steps with 8000 atoms Performance: 1.420 ns/day, 16.901 hours/ns, 16.436 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.265 | 60.265 | 60.265 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055574 | 0.055574 | 0.055574 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.49069 | 0.49069 | 0.49069 | 0.0 | 0.81 Other | | 0.03142 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.113582187142, Press = -1.68681298563732 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58441.865 -58441.865 -58701.054 -58701.054 250.67768 250.67768 45538.517 45538.517 -924.93166 -924.93166 50000 -58432.721 -58432.721 -58694.212 -58694.212 252.9041 252.9041 45513.091 45513.091 1926.4655 1926.4655 Loop time of 56.2899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.636 hours/ns, 17.765 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.782 | 55.782 | 55.782 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046578 | 0.046578 | 0.046578 | 0.0 | 0.08 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.39085 | 0.39085 | 0.39085 | 0.0 | 0.69 Other | | 0.07075 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.101658651367, Press = -1.50468280646289 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58432.721 -58432.721 -58694.212 -58694.212 252.9041 252.9041 45513.091 45513.091 1926.4655 1926.4655 51000 -58436.902 -58436.902 -58698.314 -58698.314 252.82805 252.82805 45492.103 45492.103 3611.5572 3611.5572 Loop time of 56.7817 on 1 procs for 1000 steps with 8000 atoms Performance: 1.522 ns/day, 15.773 hours/ns, 17.611 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.219 | 56.219 | 56.219 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086684 | 0.086684 | 0.086684 | 0.0 | 0.15 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.44469 | 0.44469 | 0.44469 | 0.0 | 0.78 Other | | 0.03111 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086957932367, Press = 0.506003952831729 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58436.902 -58436.902 -58698.314 -58698.314 252.82805 252.82805 45492.103 45492.103 3611.5572 3611.5572 52000 -58432.971 -58432.971 -58694.742 -58694.742 253.17555 253.17555 45546.631 45546.631 -1283.0004 -1283.0004 Loop time of 61.2226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.411 ns/day, 17.006 hours/ns, 16.334 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.638 | 60.638 | 60.638 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086885 | 0.086885 | 0.086885 | 0.0 | 0.14 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.44648 | 0.44648 | 0.44648 | 0.0 | 0.73 Other | | 0.05118 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.067400293934, Press = 0.69195765450412 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58432.971 -58432.971 -58694.742 -58694.742 253.17555 253.17555 45546.631 45546.631 -1283.0004 -1283.0004 53000 -58434.426 -58434.426 -58697.754 -58697.754 254.68103 254.68103 45548.803 45548.803 -1611.3932 -1611.3932 Loop time of 57.4157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.505 ns/day, 15.949 hours/ns, 17.417 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.843 | 56.843 | 56.843 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05027 | 0.05027 | 0.05027 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.4908 | 0.4908 | 0.4908 | 0.0 | 0.85 Other | | 0.03155 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068302881964, Press = -0.987349389388476 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58434.426 -58434.426 -58697.754 -58697.754 254.68103 254.68103 45548.803 45548.803 -1611.3932 -1611.3932 54000 -58428.187 -58428.187 -58693.616 -58693.616 256.71266 256.71266 45534.62 45534.62 -49.610591 -49.610591 Loop time of 58.0816 on 1 procs for 1000 steps with 8000 atoms Performance: 1.488 ns/day, 16.134 hours/ns, 17.217 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.487 | 57.487 | 57.487 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.5077 | 0.5077 | 0.5077 | 0.0 | 0.87 Other | | 0.03119 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073944768353, Press = -1.32708245616901 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58428.187 -58428.187 -58693.616 -58693.616 256.71266 256.71266 45534.62 45534.62 -49.610591 -49.610591 55000 -58436.7 -58436.7 -58699.114 -58699.114 253.79747 253.79747 45514.044 45514.044 1629.0949 1629.0949 Loop time of 61.8298 on 1 procs for 1000 steps with 8000 atoms Performance: 1.397 ns/day, 17.175 hours/ns, 16.173 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.21 | 61.21 | 61.21 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087938 | 0.087938 | 0.087938 | 0.0 | 0.14 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.50085 | 0.50085 | 0.50085 | 0.0 | 0.81 Other | | 0.0314 | | | .00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935537131221, Press = -1.31645855217846 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58354.3 -58354.3 -58656.137 -58656.137 291.92499 291.92499 45579.04 45579.04 -1539.5511 -1539.5511 56000 -58354.742 -58354.742 -58655.156 -58655.156 290.5496 290.5496 45595.171 45595.171 -2984.7015 -2984.7015 Loop time of 72.8447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.186 ns/day, 20.235 hours/ns, 13.728 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.138 | 72.138 | 72.138 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08806 | 0.08806 | 0.08806 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.58709 | 0.58709 | 0.58709 | 0.0 | 0.81 Other | | 0.03131 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950694493119, Press = 1.96848438075058 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58354.742 -58354.742 -58655.156 -58655.156 290.5496 290.5496 45595.171 45595.171 -2984.7015 -2984.7015 57000 -58347.191 -58347.191 -58650.679 -58650.679 293.52228 293.52228 45550.181 45550.181 1542.6923 1542.6923 Loop time of 75.9456 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.167 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.266 | 75.266 | 75.266 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078818 | 0.078818 | 0.078818 | 0.0 | 0.10 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.5695 | 0.5695 | 0.5695 | 0.0 | 0.75 Other | | 0.03148 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955856759114, Press = 1.71916634938067 Setting up Verlet run ...t style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58298.533 -58298.533 -58629.546 -58629.546 320.14422 320.14422 45628.721 45628.721 -4259.3563 -4259.3563 58000 -58310.134 -58310.134 -58634.209 -58634.209 313.43313 313.43313 45557.382 45557.382 2044.3518 2044.3518 Loop time of 72.545 on 1 procs for 1000 steps with 8000 atoms Performance: 1.191 ns/day, 20.151 hours/ns, 13.785 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.961 | 71.961 | 71.961 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067051 | 0.067051 | 0.067051 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.46563 | 0.46563 | 0.46563 | 0.0 | 0.64 Other | | 0.05154 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793277566292, Press = 1.52045912569783 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58310.134 -58310.134 -58634.209 -58634.209 313.43313 313.43313 45557.382 45557.382 2044.3518 2044.3518 59000 -58307.225 -58307.225 -58634.752 -58634.752 316.77239 316.77239 45603.546 45603.546 -2227.705 -2227.705 Loop time of 78.8815 on 1 procs for 1000 steps with 8000 atoms Performance: 1.095 ns/day, 21.912 hours/ns, 12.677 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.158 | 78.158 | 78.158 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.15 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.52811 | 0.52811 | 0.52811 | 0.0 | 0.67 Other | | 0.07606 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.808669695333, Press = 0.75153160887211 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58307.225 -58307.225 -58634.752 -58634.752 316.77239 316.77239 45603.546 45603.546 -2227.705 -2227.705 60000 -58308.407 -58308.407 -58629.411 -58629.411 310.46267 310.46267 45547.911 45547.911 3035.5792 3035.5792 Loop time of 74.9903 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.831 hours/ns, 13.335 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.32 | 74.32 | 74.32 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067679 | 0.067679 | 0.067679 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.57068 | 0.57068 | 0.57068 | 0.0 | 0.76 Other | | 0.03207 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81429178945, Press = 1.52766862617119 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58308.407 -58308.407 -58629.411 -58629.411 310.46267 310.46267 45547.911 45547.911 3035.5792 3035.5792 61000 -58310.279 -58310.279 -58633.802 -58633.802 312.89976 312.89976 45621.816 45621.816 -3868.732 -3868.732 Loop time of 71.8519 on 1 procs for 1000 steps with 8000 atoms Performance: 1.202 ns/day, 19.959 hours/ns, 13.918 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.207 | 71.207 | 71.207 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06804 | 0.06804 | 0.06804 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.52554 | 0.52554 | 0.52554 | 0.0 | 0.73 Other | | 0.05147 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850135361795, Press = 0.513544319392532 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58310.279 -58310.279 -58633.802 -58633.802 312.89976 312.89976 45621.816 45621.816 -3868.732 -3868.732 62000 -58303.696 -58303.696 -58634.015 -58634.015 319.47247 319.47247 45540.614 45540.614 3682.2679 3682.2679 Loop time of 66.3561 on 1 procs for 1000 steps with 8000 atoms Performance: 1.302 ns/day, 18.432 hours/ns, 15.070 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.678 | 65.678 | 65.678 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066647 | 0.066647 | 0.066647 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.55871 | 0.55871 | 0.55871 | 0.0 | 0.84 Other | | 0.05232 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863773281716, Press = 1.50754032279966 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58303.696 -58303.696 -58634.015 -58634.015 319.47247 319.47247 45540.614 45540.614 3682.2679 3682.2679 63000 -58310.667 -58310.667 -58633.058 -58633.058 311.80486 311.80486 45599.115 45599.115 -1786.6342 -1786.6342 Loop time of 57.5846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.500 ns/day, 15.996 hours/ns, 17.366 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.051 | 57.051 | 57.051 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.43156 | 0.43156 | 0.43156 | 0.0 | 0.75 Other | | 0.03569 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883160672784, Press = 0.900072813139829 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58310.667 -58310.667 -58633.058 -58633.058 311.80486 311.80486 45599.115 45599.115 -1786.6342 -1786.6342 64000 -58306.816 -58306.816 -58633.615 -58633.615 316.06826 316.06826 45569.128 45569.128 940.32569 940.32569 Loop time of 56.0599 on 1 procs for 1000 steps with 8000 atoms Performance: 1.541 ns/day, 15.572 hours/ns, 17.838 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.511 | 55.511 | 55.511 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087759 | 0.087759 | 0.087759 | 0.0 | 0.16 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.4101 | 0.4101 | 0.4101 | 0.0 | 0.73 Other | | 0.05115 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875988356876, Press = 1.02488863157229 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58306.816 -58306.816 -58633.615 -58633.615 316.06826 316.06826 45569.128 45569.128 940.32569 940.32569 65000 -58314.23 -58314.23 -58633.312 -58633.312 308.60453 308.60453 45592.739 45592.739 -1284.2818 -1284.2818 Loop time of 51.8183 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.252 | 51.252 | 51.252 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06656 | 0.06656 | 0.06656 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.40736 | 0.40736 | 0.40736 | 0.0 | 0.79 Other | | 0.09223 | | | 0.18 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869068512947, Press = 1.1354036125917 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58314.23 -58314.23 -58633.312 -58633.312 308.60453 308.60453 45592.739 45592.739 -1284.2818 -1284.2818 66000 -58303.484 -58303.484 -58631.859 -58631.859 317.59192 317.59192 45556.601 45556.601 2202.0216 2202.0216 Loop time of 50.6835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.218 | 50.218 | 50.218 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066333 | 0.066333 | 0.066333 | 0.0 | 0.13 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 0.73 Other | | 0.03167 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877624242119, Press = 0.675453614044376 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58303.484 -58303.484 -58631.859 -58631.859 317.59192 317.59192 45556.601 45556.601 2202.0216 2202.0216 67000 -58311.005 -58311.005 -58636.488 -58636.488 314.79453 314.79453 45627.01 45627.01 -4508.6752 -4508.6752 Loop time of 43.724 on 1 procs for 1000 steps with 8000 atoms Performance: 1.976 ns/day, 12.146 hours/ns, 22.871 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.323 | 43.323 | 43.323 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045334 | 0.045334 | 0.045334 | 0.0 | 0.10 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.3242 | 0.3242 | 0.3242 | 0.0 | 0.74 Other | | 0.03137 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902302609483, Press = 1.84844144371879 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58311.005 -58311.005 -58636.488 -58636.488 314.79453 314.79453 45627.01 45627.01 -4508.6752 -4508.6752 68000 -58308.37 -58308.37 -58632.399 -58632.399 313.38912 313.38912 45548.249 45548.249 2928.3767 2928.3767 Loop time of 44.0505 on 1 procs for 1000 steps with 8000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.701 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.619 | 43.619 | 43.619 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.35277 | 0.35277 | 0.35277 | 0.0 | 0.80 Other | | 0.03199 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913762918283, Press = 0.208370242548704 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58308.37 -58308.37 -58632.399 -58632.399 313.38912 313.38912 45548.249 45548.249 2928.3767 2928.3767 69000 -58310.694 -58310.694 -58630.981 -58630.981 309.77049 309.77049 45598.978 45598.978 -1874.4588 -1874.4588 Loop time of 46.9062 on 1 procs for 1000 steps with 8000 atoms Performance: 1.842 ns/day, 13.029 hours/ns, 21.319 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.493 | 46.493 | 46.493 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04793 | 0.04793 | 0.04793 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.33373 | 0.33373 | 0.33373 | 0.0 | 0.71 Other | | 0.0318 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906793418167, Press = 1.46150602410232 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58310.694 -58310.694 -58630.981 -58630.981 309.77049 309.77049 45598.978 45598.978 -1874.4588 -1874.4588 70000 -58318.523 -58318.523 -58638.129 -58638.129 309.11077 309.11077 45563.57 45563.57 1138.01 1138.01 Loop time of 42.0545 on 1 procs for 1000 steps with 8000 atoms Performance: 2.054 ns/day, 11.682 hours/ns, 23.779 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.583 | 41.583 | 41.583 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.17 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.37153 | 0.37153 | 0.37153 | 0.0 | 0.88 Other | | 0.03097 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898284196012, Press = 0.475745043008242 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58318.523 -58318.523 -58638.129 -58638.129 309.11077 309.11077 45563.57 45563.57 1138.01 1138.01 71000 -58306.033 -58306.033 -58631.434 -58631.434 314.71582 314.71582 45590.938 45590.938 -839.1747 -839.1747 Loop time of 40.845 on 1 procs for 1000 steps with 8000 atoms Performance: 2.115 ns/day, 11.346 hours/ns, 24.483 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.442 | 40.442 | 40.442 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045744 | 0.045744 | 0.045744 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.326 | 0.326 | 0.326 | 0.0 | 0.80 Other | | 0.03125 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888446489878, Press = 1.30195677727549 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58306.033 -58306.033 -58631.434 -58631.434 314.71582 314.71582 45590.938 45590.938 -839.1747 -839.1747 72000 -58312.147 -58312.147 -58634.074 -58634.074 311.3557 311.3557 45567.851 45567.851 1072.7707 1072.7707 Loop time of 41.5086 on 1 procs for 1000 steps with 8000 atoms Performance: 2.081 ns/day, 11.530 hours/ns, 24.091 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.125 | 41.125 | 41.125 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045594 | 0.045594 | 0.045594 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.30628 | 0.30628 | 0.30628 | 0.0 | 0.74 Other | | 0.03138 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903488601386, Press = 0.262561065406997 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58312.147 -58312.147 -58634.074 -58634.074 311.3557 311.3557 45567.851 45567.851 1072.7707 1072.7707 73000 -58304.82 -58304.82 -58630.061 -58630.061 314.56088 314.56088 45600.781 45600.781 -1737.9811 -1737.9811 Loop time of 41.6245 on 1 procs for 1000 steps with 8000 atoms Performance: 2.076 ns/day, 11.562 hours/ns, 24.024 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.221 | 41.221 | 41.221 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045771 | 0.045771 | 0.045771 | 0.0 | 0.11 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.3264 | 0.3264 | 0.3264 | 0.0 | 0.78 Other | | 0.03128 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920048357697, Press = 2.34033318279622 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58304.82 -58304.82 -58630.061 -58630.061 314.56088 314.56088 45600.781 45600.781 -1737.9811 -1737.9811 74000 -58318.597 -58318.597 -58641.261 -58641.261 312.06911 312.06911 45564.814 45564.814 1006.5258 1006.5258 Loop time of 42.7851 on 1 procs for 1000 steps with 8000 atoms Performance: 2.019 ns/day, 11.885 hours/ns, 23.373 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.404 | 42.404 | 42.404 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 0.11 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.30506 | 0.30506 | 0.30506 | 0.0 | 0.71 Other | | 0.03095 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913668953474, Press = -0.512734005542343 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58318.597 -58318.597 -58641.261 -58641.261 312.06911 312.06911 45564.814 45564.814 1006.5258 1006.5258 75000 -58310.697 -58310.697 -58635.665 -58635.665 314.29631 314.29631 45582.428 45582.428 -431.44533 -431.44533 Loop time of 41.701 on 1 procs for 1000 steps with 8000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.299 | 41.299 | 41.299 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045363 | 0.045363 | 0.045363 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.32508 | 0.32508 | 0.32508 | 0.0 | 0.78 Other | | 0.03122 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907192957292, Press = 1.55870210386897 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58310.697 -58310.697 -58635.665 -58635.665 314.29631 314.29631 45582.428 45582.428 -431.44533 -431.44533 76000 -58309.297 -58309.297 -58634.066 -58634.066 314.10521 314.10521 45578.593 45578.593 154.07775 154.07775 Loop time of 42.7459 on 1 procs for 1000 steps with 8000 atoms Performance: 2.021 ns/day, 11.874 hours/ns, 23.394 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.342 | 42.342 | 42.342 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.32701 | 0.32701 | 0.32701 | 0.0 | 0.77 Other | | 0.03142 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905604429972, Press = 0.261834096115404 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58309.297 -58309.297 -58634.066 -58634.066 314.10521 314.10521 45578.593 45578.593 154.07775 154.07775 77000 -58314.091 -58314.091 -58635.678 -58635.678 311.02739 311.02739 45579.039 45579.039 91.372051 91.372051 Loop time of 41.5972 on 1 procs for 1000 steps with 8000 atoms Performance: 2.077 ns/day, 11.555 hours/ns, 24.040 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.176 | 41.176 | 41.176 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045327 | 0.045327 | 0.045327 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.34442 | 0.34442 | 0.34442 | 0.0 | 0.83 Other | | 0.03102 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910468437075, Press = 1.45697020197271 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58314.091 -58314.091 -58635.678 -58635.678 311.02739 311.02739 45579.039 45579.039 91.372051 91.372051 78000 -58317.261 -58317.261 -58637.532 -58637.532 309.75419 309.75419 45577.167 45577.167 -144.41798 -144.41798 Loop time of 42.3721 on 1 procs for 1000 steps with 8000 atoms Performance: 2.039 ns/day, 11.770 hours/ns, 23.600 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.966 | 41.966 | 41.966 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048169 | 0.048169 | 0.048169 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30778 | 0.30778 | 0.30778 | 0.0 | 0.73 Other | | 0.04995 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909037408069, Press = 0.0311216903743584 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58317.261 -58317.261 -58637.532 -58637.532 309.75419 309.75419 45577.167 45577.167 -144.41798 -144.41798 79000 -58306.526 -58306.526 -58629.896 -58629.896 312.75134 312.75134 45574.333 45574.333 729.44232 729.44232 Loop time of 42.7788 on 1 procs for 1000 steps with 8000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.376 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.374 | 42.374 | 42.374 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046046 | 0.046046 | 0.046046 | 0.0 | 0.11 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.32712 | 0.32712 | 0.32712 | 0.0 | 0.76 Other | | 0.03143 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897183951926, Press = 1.80371484774604 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58306.526 -58306.526 -58629.896 -58629.896 312.75134 312.75134 45574.333 45574.333 729.44232 729.44232 80000 -58311.825 -58311.825 -58635.37 -58635.37 312.92011 312.92011 45589.604 45589.604 -1009.4192 -1009.4192 Loop time of 42.3317 on 1 procs for 1000 steps with 8000 atoms Performance: 2.041 ns/day, 11.759 hours/ns, 23.623 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.949 | 41.949 | 41.949 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045873 | 0.045873 | 0.045873 | 0.0 | 0.11 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.30563 | 0.30563 | 0.30563 | 0.0 | 0.72 Other | | 0.03135 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887496371926, Press = -0.270296298457231 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58311.825 -58311.825 -58635.37 -58635.37 312.92011 312.92011 45589.604 45589.604 -1009.4192 -1009.4192 81000 -58304.519 -58304.519 -58630.678 -58630.678 315.44932 315.44932 45564.756 45564.756 1526.6565 1526.6565 Loop time of 41.9569 on 1 procs for 1000 steps with 8000 atoms Performance: 2.059 ns/day, 11.655 hours/ns, 23.834 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.555 | 41.555 | 41.555 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.11 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.30502 | 0.30502 | 0.30502 | 0.0 | 0.73 Other | | 0.05111 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888082073829, Press = 1.74833237466368 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58304.519 -58304.519 -58630.678 -58630.678 315.44932 315.44932 45564.756 45564.756 1526.6565 1526.6565 82000 -58312.221 -58312.221 -58633.804 -58633.804 311.02265 311.02265 45595.773 45595.773 -1555.7059 -1555.7059 Loop time of 42.0382 on 1 procs for 1000 steps with 8000 atoms Performance: 2.055 ns/day, 11.677 hours/ns, 23.788 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.635 | 41.635 | 41.635 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045399 | 0.045399 | 0.045399 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.3261 | 0.3261 | 0.3261 | 0.0 | 0.78 Other | | 0.03137 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900375067352, Press = -0.0235892432109066 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58312.221 -58312.221 -58633.804 -58633.804 311.02265 311.02265 45595.773 45595.773 -1555.7059 -1555.7059 83000 -58306.571 -58306.571 -58629.447 -58629.447 312.2733 312.2733 45560.327 45560.327 1888.8922 1888.8922 Loop time of 41.3274 on 1 procs for 1000 steps with 8000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.197 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.943 | 40.943 | 40.943 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045689 | 0.045689 | 0.045689 | 0.0 | 0.11 Output | 6.04e-05 | 6.04e-05 | 6.04e-05 | 0.0 | 0.00 Modify | 0.30671 | 0.30671 | 0.30671 | 0.0 | 0.74 Other | | 0.03149 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91214189746, Press = 1.52951359748478 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58306.571 -58306.571 -58629.447 -58629.447 312.2733 312.2733 45560.327 45560.327 1888.8922 1888.8922 84000 -58313.011 -58313.011 -58632.803 -58632.803 309.29159 309.29159 45595.519 45595.519 -1610.6575 -1610.6575 Loop time of 40.904 on 1 procs for 1000 steps with 8000 atoms Performance: 2.112 ns/day, 11.362 hours/ns, 24.447 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.513 | 40.513 | 40.513 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045747 | 0.045747 | 0.045747 | 0.0 | 0.11 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.31352 | 0.31352 | 0.31352 | 0.0 | 0.77 Other | | 0.03122 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912206327491, Press = 0.219374512847795 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58313.011 -58313.011 -58632.803 -58632.803 309.29159 309.29159 45595.519 45595.519 -1610.6575 -1610.6575 85000 -58309.65 -58309.65 -58635.571 -58635.571 315.2187 315.2187 45569.873 45569.873 863.31111 863.31111 Loop time of 45.836 on 1 procs for 1000 steps with 8000 atoms Performance: 1.885 ns/day, 12.732 hours/ns, 21.817 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.404 | 45.404 | 45.404 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06619 | 0.06619 | 0.06619 | 0.0 | 0.14 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.33486 | 0.33486 | 0.33486 | 0.0 | 0.73 Other | | 0.03127 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90988993624, Press = 1.03540500228254 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58309.65 -58309.65 -58635.571 -58635.571 315.2187 315.2187 45569.873 45569.873 863.31111 863.31111 86000 -58305.612 -58305.612 -58633.459 -58633.459 317.08137 317.08137 45587.687 45587.687 -570.2837 -570.2837 Loop time of 55.5665 on 1 procs for 1000 steps with 8000 atoms Performance: 1.555 ns/day, 15.435 hours/ns, 17.996 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.994 | 54.994 | 54.994 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.20 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.4277 | 0.4277 | 0.4277 | 0.0 | 0.77 Other | | 0.03166 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908588677681, Press = 0.534394862808855 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58305.612 -58305.612 -58633.459 -58633.459 317.08137 317.08137 45587.687 45587.687 -570.2837 -570.2837 87000 -58311.683 -58311.683 -58633.093 -58633.093 310.85524 310.85524 45572.896 45572.896 603.98002 603.98002 Loop time of 60.6336 on 1 procs for 1000 steps with 8000 atoms Performance: 1.425 ns/day, 16.843 hours/ns, 16.493 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.899 | 59.899 | 59.899 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 0.14 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.55685 | 0.55685 | 0.55685 | 0.0 | 0.92 Other | | 0.0916 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915152500538, Press = 0.872004637429399 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58311.683 -58311.683 -58633.093 -58633.093 310.85524 310.85524 45572.896 45572.896 603.98002 603.98002 88000 -58309.294 -58309.294 -58632.179 -58632.179 312.28332 312.28332 45587.147 45587.147 -643.45546 -643.45546 Loop time of 58.6354 on 1 procs for 1000 steps with 8000 atoms Performance: 1.474 ns/day, 16.288 hours/ns, 17.055 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.06 | 58.06 | 58.06 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046817 | 0.046817 | 0.046817 | 0.0 | 0.08 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.47626 | 0.47626 | 0.47626 | 0.0 | 0.81 Other | | 0.05204 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937332675888, Press = 0.542471299355996 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58309.294 -58309.294 -58632.179 -58632.179 312.28332 312.28332 45587.147 45587.147 -643.45546 -643.45546 89000 -58304.958 -58304.958 -58632.626 -58632.626 316.90792 316.90792 45557.711 45557.711 2162.9671 2162.9671 Loop time of 58.1183 on 1 procs for 1000 steps with 8000 atoms Performance: 1.487 ns/day, 16.144 hours/ns, 17.206 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.518 | 57.518 | 57.518 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072523 | 0.072523 | 0.072523 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.49634 | 0.49634 | 0.49634 | 0.0 | 0.85 Other | | 0.03164 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943602260053, Press = 0.995488308551841 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58304.958 -58304.958 -58632.626 -58632.626 316.90792 316.90792 45557.711 45557.711 2162.9671 2162.9671 90000 -58308.721 -58308.721 -58636.571 -58636.571 317.08482 317.08482 45616.92 45616.92 -3550.8755 -3550.8755 Loop time of 57.7774 on 1 procs for 1000 steps with 8000 atoms Performance: 1.495 ns/day, 16.049 hours/ns, 17.308 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.276 | 57.276 | 57.276 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076772 | 0.076772 | 0.076772 | 0.0 | 0.13 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.39079 | 0.39079 | 0.39079 | 0.0 | 0.68 Other | | 0.03328 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967863097149, Press = 0.327087374418227 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -58308.721 -58308.721 -58636.571 -58636.571 317.08482 317.08482 45616.92 45616.92 -3550.8755 -3550.8755 91000 -58306.286 -58306.286 -58626.483 -58626.483 309.68206 309.68206 45539.581 45539.581 3867.9307 3867.9307 Loop time of 59.2959 on 1 procs for 1000 steps with 8000 atoms Performance: 1.457 ns/day, 16.471 hours/ns, 16.865 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.761 | 58.761 | 58.761 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06696 | 0.06696 | 0.06696 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.37605 | 0.37605 | 0.37605 | 0.0 | 0.63 Other | | 0.09194 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974509652086, Press = 0.8995233201131 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -58306.286 -58306.286 -58626.483 -58626.483 309.68206 309.68206 45539.581 45539.581 3867.9307 3867.9307 92000 -58312.368 -58312.368 -58636.474 -58636.474 313.46376 313.46376 45605.838 45605.838 -2644.4472 -2644.4472 Loop time of 55.2188 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.339 hours/ns, 18.110 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.662 | 54.662 | 54.662 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07343 | 0.07343 | 0.07343 | 0.0 | 0.13 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.45163 | 0.45163 | 0.45163 | 0.0 | 0.82 Other | | 0.03152 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976698709508, Press = 0.600459287436166 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -58312.368 -58312.368 -58636.474 -58636.474 313.46376 313.46376 45605.838 45605.838 -2644.4472 -2644.4472 93000 -58306.741 -58306.741 -58631.353 -58631.353 313.95313 313.95313 45567.364 45567.364 1114.6943 1114.6943 Loop time of 58.6738 on 1 procs for 1000 steps with 8000 atoms Performance: 1.473 ns/day, 16.298 hours/ns, 17.043 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.067 | 58.067 | 58.067 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066749 | 0.066749 | 0.066749 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.48839 | 0.48839 | 0.48839 | 0.0 | 0.83 Other | | 0.05174 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969258044242, Press = 0.659817365976373 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -58306.741 -58306.741 -58631.353 -58631.353 313.95313 313.95313 45567.364 45567.364 1114.6943 1114.6943 94000 -58314.523 -58314.523 -58633.521 -58633.521 308.52327 308.52327 45584.831 45584.831 -733.47376 -733.47376 Loop time of 57.9512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.491 ns/day, 16.098 hours/ns, 17.256 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.403 | 57.403 | 57.403 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067176 | 0.067176 | 0.067176 | 0.0 | 0.12 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.44878 | 0.44878 | 0.44878 | 0.0 | 0.77 Other | | 0.03174 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958550443205, Press = 0.652941153369715 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -58314.523 -58314.523 -58633.521 -58633.521 308.52327 308.52327 45584.831 45584.831 -733.47376 -733.47376 95000 -58310.669 -58310.669 -58632.84 -58632.84 311.59239 311.59239 45566.896 45566.896 1091.9962 1091.9962 Loop time of 58.8621 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.351 hours/ns, 16.989 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.164 | 58.164 | 58.164 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067734 | 0.067734 | 0.067734 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.59148 | 0.59148 | 0.59148 | 0.0 | 1.00 Other | | 0.03914 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959111364143, Press = 0.656398415350261 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -58310.669 -58310.669 -58632.84 -58632.84 311.59239 311.59239 45566.896 45566.896 1091.9962 1091.9962 96000 -58302.644 -58302.644 -58628.994 -58628.994 315.63386 315.63386 45601.78 45601.78 -1801.639 -1801.639 Loop time of 60.3631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.431 ns/day, 16.768 hours/ns, 16.566 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.789 | 59.789 | 59.789 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048982 | 0.048982 | 0.048982 | 0.0 | 0.08 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.49242 | 0.49242 | 0.49242 | 0.0 | 0.82 Other | | 0.03257 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964229373671, Press = 0.535901188996248 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -58302.644 -58302.644 -58628.994 -58628.994 315.63386 315.63386 45601.78 45601.78 -1801.639 -1801.639 97000 -58311.205 -58311.205 -58631.886 -58631.886 310.15062 310.15062 45552.408 45552.408 2405.9357 2405.9357 Loop time of 59.9636 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.657 hours/ns, 16.677 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.337 | 59.337 | 59.337 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09714 | 0.09714 | 0.09714 | 0.0 | 0.16 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.4876 | 0.4876 | 0.4876 | 0.0 | 0.81 Other | | 0.04192 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.978840603443, Press = 0.573770072107841 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -58311.205 -58311.205 -58631.886 -58631.886 310.15062 310.15062 45552.408 45552.408 2405.9357 2405.9357 98000 -58299.839 -58299.839 -58628.335 -58628.335 317.70969 317.70969 45612.216 45612.216 -2766.3229 -2766.3229 Loop time of 60.2695 on 1 procs for 1000 steps with 8000 atoms Performance: 1.434 ns/day, 16.742 hours/ns, 16.592 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.67 | 59.67 | 59.67 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096467 | 0.096467 | 0.096467 | 0.0 | 0.16 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.47159 | 0.47159 | 0.47159 | 0.0 | 0.78 Other | | 0.03167 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994129966474, Press = 0.765448546226963 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -58299.839 -58299.839 -58628.335 -58628.335 317.70969 317.70969 45612.216 45612.216 -2766.3229 -2766.3229 99000 -58306.705 -58306.705 -58629.846 -58629.846 312.53058 312.53058 45548.474 45548.474 2915.8241 2915.8241 Loop time of 57.7138 on 1 procs for 1000 steps with 8000 atoms Performance: 1.497 ns/day, 16.032 hours/ns, 17.327 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.18 | 57.18 | 57.18 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066786 | 0.066786 | 0.066786 | 0.0 | 0.12 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 0.70 Other | | 0.06122 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 45579.2946207394 LAMMPS calculation completed