LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000429869 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 75669.8359948081 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 48.368538 48.368538 -103.16402 -103.16402 293.15 293.15 75669.836 75669.836 2138.9582 2138.9582 1000 130.53395 130.53395 -20.59424 -20.59424 292.36773 292.36773 112011.03 112011.03 4380.1948 4380.1948 Loop time of 78.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.693 hours/ns, 12.805 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.472 | 75.472 | 75.472 | 0.0 | 96.64 Neigh | 1.8691 | 1.8691 | 1.8691 | 0.0 | 2.39 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.54396 | 0.54396 | 0.54396 | 0.0 | 0.70 Other | | 0.04167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28138e+06 ave 1.28138e+06 max 1.28138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1281378 Ave neighs/atom = 320.344 Neighbor list builds = 19 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 130.53395 130.53395 -20.59424 -20.59424 292.36773 292.36773 112011.03 112011.03 4380.1948 4380.1948 2000 129.89953 129.89953 -21.465858 -21.465858 292.8266 292.8266 152249.25 152249.25 2168.3158 2168.3158 Loop time of 54.9782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.272 hours/ns, 18.189 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.577 | 52.577 | 52.577 | 0.0 | 95.63 Neigh | 1.7101 | 1.7101 | 1.7101 | 0.0 | 3.11 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48435 | 0.48435 | 0.48435 | 0.0 | 0.88 Other | | 0.04037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9180 ave 9180 max 9180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953894 ave 953894 max 953894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953894 Ave neighs/atom = 238.474 Neighbor list builds = 20 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 129.89953 129.89953 -21.465858 -21.465858 292.8266 292.8266 152249.25 152249.25 2168.3158 2168.3158 3000 133.59443 133.59443 -18.791842 -18.791842 294.80158 294.80158 195595.93 195595.93 1367.7418 1367.7418 Loop time of 41.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.427 hours/ns, 24.308 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.329 | 39.329 | 39.329 | 0.0 | 95.60 Neigh | 1.2653 | 1.2653 | 1.2653 | 0.0 | 3.08 Comm | 0.098712 | 0.098712 | 0.098712 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40593 | 0.40593 | 0.40593 | 0.0 | 0.99 Other | | 0.03943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738014 ave 738014 max 738014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738014 Ave neighs/atom = 184.504 Neighbor list builds = 21 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.59443 133.59443 -18.791842 -18.791842 294.80158 294.80158 195595.93 195595.93 1367.7418 1367.7418 4000 136.87212 136.87212 -15.865338 -15.865338 295.48097 295.48097 244555.33 244555.33 955.27999 955.27999 Loop time of 33.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.793 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.793 | 31.793 | 31.793 | 0.0 | 94.72 Neigh | 1.0204 | 1.0204 | 1.0204 | 0.0 | 3.04 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59955 | 0.59955 | 0.59955 | 0.0 | 1.79 Other | | 0.0391 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591760 ave 591760 max 591760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591760 Ave neighs/atom = 147.94 Neighbor list builds = 19 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 136.87212 136.87212 -15.865338 -15.865338 295.48097 295.48097 244555.33 244555.33 955.27999 955.27999 5000 140.00033 140.00033 -12.313141 -12.313141 294.66074 294.66074 301122.62 301122.62 738.02714 738.02714 Loop time of 26.7732 on 1 procs for 1000 ste with 4000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.048 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.886 | 24.886 | 24.886 | 0.0 | 94.68 Neigh | 0.83719 | 0.83719 | 0.83719 | 0.0 | 3.19 Comm | 0.070427 | 0.070427 | 0.070427 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43905 | 0.43905 | 0.43905 | 0.0 | 1.67 Other | | 0.05069 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480018 ave 480018 max 480018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480018 Ave neighs/atom = 120.004 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 251.669919676361, Press = 617.510723202287 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 114.91983 114.91983 -14.634364 -14.634364 250.63138 250.63138 299204.48 299204.48 602.3943 602.3943 6000 119.03868 119.03868 -11.537162 -11.537162 252.60782 252.60782 363515.69 363515.69 478.7205 478.7205 Loop time of 21.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.109 hours/ns, 45.469 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.879 | 20.879 | 20.879 | 0.0 | 94.93 Neigh | 0.63425 | 0.63425 | 0.63425 | 0.0 | 2.88 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37538 | 0.37538 | 0.37538 | 0.0 | 1.71 Other | | 0.05839 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395356 ave 395356 max 395356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395356 Ave neighs/atom = 98.839 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.85817853629, Press = 547.917035437472 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 119.03868 119.03868 -11.537162 -11.537162 252.60782 252.60782 363515.69 363515.69 478.7205 478.7205 7000 122.38514 122.38514 -9.6450706 -9.6450706 255.4214 255.4214 439028.07 439028.07 384.77228 384.77228 Loop time of 18.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.725 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 94.69 Neigh | 0.50304 | 0.50304 | 0.50304 | 0.0 | 2.75 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30565 | 0.30565 | 0.30565 | 0.0 | 1.67 Other | | 0.03811 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327352 ave 327352 max 327352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327352 Ave neighs/atom = 81.838 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.008519713285, Press = 490.785969179014 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 122.38514 122.38514 -9.6450706 -9.6450706 255.4214 255.4214 439028.07 439028.07 384.77228 384.77228 8000 123.02168 123.02168 -8.5197397 -8.5197397 254.4758 254.4758 526872.04 526872.04 298.59229 298.59229 Loop time of 15.6151 on 1 procs for 1000 steps with 4000 atoms Performance: 5.533 ns/day, 4.338 hours/ns, 64.040 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 94.42 Neigh | 0.45323 | 0.45323 | 0.45323 | 0.0 | 2.90 Comm | 0.079678 | 0.079678 | 0.079678 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32036 | 0.32036 | 0.32036 | 0.0 | 2.05 Other | | 0.01765 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272898 ave 272898 max 272898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272898 Ave neighs/atom = 68.2245 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.092743906048, Press = 441.587581730466 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.02168 123.02168 -8.5197397 -8.5197397 254.4758 254.4758 526872.04 526872.04 298.59229 298.59229 9000 124.49159 124.49159 -7.3810405 -7.3810405 255.11654 255.11654 629530.62 629530.62 243.40266 243.40266 Loop time of 13.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 6.466 ns/day, 3.712 hours/ns, 74.837 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 93.56 Neigh | 0.40717 | 0.40717 | 0.40717 | 0.0 | 3.05 Comm | 0.057223 | 0.057223 | 0.057223 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3392 | 0.3392 | 0.3392 | 0.0 | 2.54 Other | | 0.05748 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229130 ave 229130 max 229130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229130 Ave neighs/atom = 57.2825 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.083714848055, Press = 400.719694870938 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.49159 124.49159 -7.3810405 -7.3810405 255.11654 255.11654 629530.62 629530.62 243.40266 243.40266 10000 124.00686 124.00686 -5.887422 -5.887422 251.2893 251.2893 750169.15 750169.15 203.35701 203.35701 Loop time of 10.9995 on 1 procs for 1000 steps with 4000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.913 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 91.32 Neigh | 0.41377 | 0.41377 | 0.41377 | 0.0 | 3.76 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 1.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30906 | 0.30906 | 0.30906 | 0.0 | 2.81 Other | | 0.05708 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4562 ave 4562 max 4562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192202 ave 192202 max 192202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192202 Ave neighs/atom = 48.0505 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.068840220878, Press = 366.294004999294 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 124.00686 124.00686 -5.887422 -5.887422 251.2893 251.2893 750169.15 750169.15 203.35701 203.35701 11000 124.18996 124.18996 -5.181847 -5.181847 250.27854 250.27854 892406.9 892406.9 166.40814 166.40814 Loop time of 9.94742 on 1 procs for 1000 steps with 4000 atoms Performance: 8.686 ns/day, 2.763 hours/ns, 100.529 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9516 | 8.9516 | 8.9516 | 0.0 | 89.99 Neigh | 0.49645 | 0.49645 | 0.49645 | 0.0 | 4.99 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40983 | 0.40983 | 0.40983 | 0.0 | 4.12 Other | | 0.05675 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160624 ave 160624 max 160624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160624 Ave neighs/atom = 40.156 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.137727184396, Press = 336.90494741331 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 124.18996 124.18996 -5.181847 -5.181847 250.27854 250.27854 892406.9 892406.9 166.40814 166.40814 12000 126.39333 126.39333 -4.1414814 -4.1414814 252.52845 252.52845 1057738.3 1057738.3 139.06881 139.06881 Loop time of 8.60297 on 1 procs for 1000 steps with 4000 atoms Performance: 10.043 ns/day, 2.390 hours/ns, 116.239 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5536 | 7.5536 | 7.5536 | 0.0 | 87.80 Neigh | 0.3689 | 0.3689 | 0.3689 | 0.0 | 4.29 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 1.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51308 | 0.51308 | 0.51308 | 0.0 | 5.96 Other | | 0.01645 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136084 ave 136084 max 136084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136084 Ave neighs/atom = 34.021 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.967555438161, Press = 311.063549048556 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 126.39333 126.39333 -4.1414814 -4.1414814 252.52845 252.52845 1057738.3 1057738.3 139.06881 139.06881 13000 129.76763 129.76763 -3.5695176 -3.5695176 257.94975 257.94975 1252652.4 1252652.4 118.49955 118.49955 Loop time of 7.28588 on 1 procs for 1000 steps with 4000 atoms Performance: 11.859 ns/day, 2.024 hours/ns, 137.252 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4939 | 6.4939 | 6.4939 | 0.0 | 89.13 Neigh | 0.35791 | 0.35791 | 0.35791 | 0.0 | 4.91 Comm | 0.068806 | 0.068806 | 0.068806 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 4.24 Other | | 0.05631 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113958 ave 113958 max 113958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113958 Ave neighs/atom = 28.4895 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.988385472656, Press = 288.549410143963 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 129.76763 129.76763 -3.5695176 -3.5695176 257.94975 257.94975 1252652.4 1252652.4 118.49955 118.49955 14000 126.86286 126.86286 -2.8790781 -2.8790781 250.99458 250.99458 1481650.5 1481650.5 97.880917 97.880917 Loop time of 6.1297 on 1 procs for 1000 steps with 4000 atoms Performance: 14.095 ns/day, 1.703 hours/ns, 163.140 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3958 | 5.3958 | 5.3958 | 0.0 | 88.03 Neigh | 0.30367 | 0.30367 | 0.30367 | 0.0 | 4.95 Comm | 0.047364 | 0.047364 | 0.047364 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 5.66 Other | | 0.0358 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96736 ave 96736 max 96736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96736 Ave neighs/atom = 24.184 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.031824822303, Press = 268.70724152982 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 126.86286 126.86286 -2.8790781 -2.8790781 250.99458 250.99458 1481650.5 1481650.5 97.880917 97.880917 15000 124.64626 124.64626 -2.576254 -2.576254 246.12057 246.12057 1749341.3 1749341.3 80.022255 80.022255 Loop time of 5.57388 on 1 procs for 1000 steps with 4000 atoms Performance: 15.501 ns/day, 1.548 hours/ns, 179.408 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7785 | 4.7785 | 4.7785 | 0.0 | 85.73 Neigh | 0.28729 | 0.28729 | 0.28729 | 0.0 | 5.15 Comm | 0.046985 | 0.046985 | 0.046985 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40575 | 0.40575 | 0.40575 | 0.0 | 7.28 Other | | 0.05537 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81470 ave 81470 max 81470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81470 Ave neighs/atom = 20.3675 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.966168897767, Press = 251.033968658663 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 124.64626 124.64626 -2.576254 -2.576254 246.12057 246.12057 1749341.3 1749341.3 80.022255 80.022255 16000 125.51651 125.51651 -2.1909883 -2.1909883 247.05882 247.05882 2063066.8 2063066.8 67.911937 67.911937 Loop time of 4.76114 on 1 procs for 1000 steps with 4000 atoms Performance: 18.147 ns/day, 1.323 hours/ns, 210.034 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9539 | 3.9539 | 3.9539 | 0.0 | 83.05 Neigh | 0.25862 | 0.25862 | 0.25862 | 0.0 | 5.43 Comm | 0.063966 | 0.063966 | 0.063966 | 0.0 | 1.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46981 | 0.46981 | 0.46981 | 0.0 | 9.87 Other | | 0.0148 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69716 ave 69716 max 69716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69716 Ave neighs/atom = 17.429 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.997146012611, Press = 235.263964619231 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 125.51651 125.51651 -2.1909883 -2.1909883 247.05882 247.05882 2063066.8 2063066.8 67.911937 67.911937 17000 129.26223 129.26223 -1.9421324 -1.9421324 253.82374 253.82374 2430737.3 2430737.3 58.081353 58.081353 Loop time of 4.40917 on 1 procs for 1000 steps with 4000 atoms Performance: 19.596 ns/day, 1.225 hours/ns, 226.800 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6665 | 3.6665 | 3.6665 | 0.0 | 83.16 Neigh | 0.17882 | 0.17882 | 0.17882 | 0.0 | 4.06 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.50595 | 0.50595 | 0.50595 | 0.0 | 11.47 Other | | 0.01514 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58894 ave 58894 max 58894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58894 Ave neighs/atom = 14.7235 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.93765416158, Press = 221.123192888794 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.26223 129.26223 -1.9421324 -1.9421324 253.82374 253.82374 2430737.3 2430737.3 58.081353 58.081353 18000 129.57852 129.57852 -1.5600789 -1.5600789 253.6965 253.6965 2860802.1 2860802.1 50.086564 50.086564 Loop time of 3.83224 on 1 procs for 1000 steps with 4000 atoms Performance: 22.546 ns/day, 1.065 hours/ns, 260.944 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0636 | 3.0636 | 3.0636 | 0.0 | 79.94 Neigh | 0.2754 | 0.2754 | 0.2754 | 0.0 | 7.19 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 3.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33728 | 0.33728 | 0.33728 | 0.0 | 8.80 Other | | 0.03452 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2549 ave 2549 max 2549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50066 ave 50066 max 50066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50066 Ave neighs/atom = 12.5165 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.863838381412, Press = 208.367166512298 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 129.57852 129.57852 -1.5600789 -1.5600789 253.6965 253.6965 2860802.1 2860802.1 50.086564 50.086564 19000 131.24883 131.24883 -1.1862444 -1.1862444 256.20463 256.20463 3366236.2 3366236.2 43.194632 43.194632 Loop time of 3.88258 on 1 procs for 1000 steps with 4000 atoms Performance: 22.253 ns/day, 1.078 hours/ns, 257.560 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3527 | 3.3527 | 3.3527 | 0.0 | 86.35 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 3.54 Comm | 0.04075 | 0.04075 | 0.04075 | 0.0 | 1.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33689 | 0.33689 | 0.33689 | 0.0 | 8.68 Other | | 0.01462 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2455 ave 2455 max 2455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42616 ave 42616 max 42616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42616 Ave neighs/atom = 10.654 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.881173176052, Press = 196.853439687012 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.24883 131.24883 -1.1862444 -1.1862444 256.20463 256.20463 3366236.2 3366236.2 43.194632 43.194632 20000 131.44405 131.44405 -1.0243555 -1.0243555 256.26912 256.26912 3959110.3 3959110.3 36.463264 36.463264 Loop time of 3.18327 on 1 procs for 1000 steps with 4000 atoms Performance: 27.142 ns/day, 0.884 hours/ns, 314.142 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.657 | 2.657 | 2.657 | 0.0 | 83.47 Neigh | 0.13517 | 0.13517 | 0.13517 | 0.0 | 4.25 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33645 | 0.33645 | 0.33645 | 0.0 | 10.57 Other | | 0.03454 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2294 ave 2294 max 2294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36278 ave 36278 max 36278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36278 Ave neighs/atom = 9.0695 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.892402412521, Press = 186.403732739485 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 131.44405 131.44405 -1.0243555 -1.0243555 256.26912 256.26912 3959110.3 3959110.3 36.463264 36.463264 21000 128.69875 128.69875 -0.96696887 -0.96696887 250.84713 250.84713 4652943.4 4652943.4 30.10044 30.10044 Loop time of 2.81158 on 1 procs for 1000 steps with 4000 atoms Performance: 30.730 ns/day, 0.781 hours/ns, 355.672 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1277 | 2.1277 | 2.1277 | 0.0 | 75.68 Neigh | 0.26949 | 0.26949 | 0.26949 | 0.0 | 9.58 Comm | 0.035648 | 0.035648 | 0.035648 | 0.0 | 1.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32484 | 0.32484 | 0.32484 | 0.0 | 11.55 Other | | 0.05385 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31096 ave 31096 max 31096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31096 Ave neighs/atom = 7.774 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.890686477921, Press = 176.880190057923 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 128.69875 128.69875 -0.96696887 -0.96696887 250.84713 250.84713 4652943.4 4652943.4 30.10044 30.10044 22000 128.90996 128.90996 -0.75469027 -0.75469027 250.84506 250.84506 5468128.9 5468128.9 25.600823 25.600823 Loop time of 2.7041 on 1 procs for 1000 steps with 4000 atoms Performance: 31.952 ns/day, 0.751 hours/ns, 369.809 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1043 | 2.1043 | 2.1043 | 0.0 | 77.82 Neigh | 0.21033 | 0.21033 | 0.21033 | 0.0 | 7.78 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.67 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 13.21 Other | | 0.01399 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2027 ave 2027 max 2027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26386 ave 26386 max 26386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26386 Ave neighs/atom = 6.5965 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.914913272259, Press = 168.187371524979 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.90996 128.90996 -0.75469027 -0.75469027 250.84506 250.84506 5468128.9 5468128.9 25.600823 25.600823 23000 130.08134 130.08134 -0.69630859 -0.69630859 252.99824 252.99824 6417760.9 6417760.9 21.951363 21.951363 Loop time of 2.44434 on 1 procs for 1000 steps with 4000 atoms Performance: 35.347 ns/day, 0.679 hours/ns, 409.109 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7349 | 1.7349 | 1.7349 | 0.0 | 70.98 Neigh | 0.14063 | 0.14063 | 0.14063 | 0.0 | 5.75 Comm | 0.077588 | 0.077588 | 0.077588 | 0.0 | 3.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41584 | 0.41584 | 0.41584 | 0.0 | 17.01 Other | | 0.07533 | | | 3.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 5.632 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.872766676534, Press = 160.211942177805 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.08134 130.08134 -0.69630859 -0.69630859 252.99824 252.99824 6417760.9 6417760.9 21.951363 21.951363 24000 130.87792 130.87792 -0.66251667 -0.66251667 254.47389 254.47389 7529512.6 7529512.6 18.702761 18.702761 Loop time of 2.10481 on 1 procs for 1000 steps with 4000 atoms Performance: 41.049 ns/day, 0.585 hours/ns, 475.102 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 70.56 Neigh | 0.13493 | 0.13493 | 0.13493 | 0.0 | 6.41 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 0.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45455 | 0.45455 | 0.45455 | 0.0 | 21.60 Other | | 0.01374 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1801 ave 1801 max 1801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 4.763 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.886387950526, Press = 152.886497397481 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 130.87792 130.87792 -0.66251667 -0.66251667 254.47389 254.47389 7529512.6 7529512.6 18.702761 18.702761 25000 131.29745 131.29745 -0.58297469 -0.58297469 255.13162 255.13162 8832470.2 8832470.2 15.999301 15.999301 Loop time of 1.95074 on 1 procs for 1000 steps with 4000 atoms Performance: 44.291 ns/day, 0.542 hours/ns, 512.626 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 76.58 Neigh | 0.094372 | 0.094372 | 0.094372 | 0.0 | 4.84 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 1.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 15.03 Other | | 0.03332 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1717 ave 1717 max 1717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16354 ave 16354 max 16354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16354 Ave neighs/atom = 4.0885 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.905527325584, Press = 146.141446719415 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.29745 131.29745 -0.58297469 -0.58297469 255.13162 255.13162 8832470.2 8832470.2 15.999301 15.999301 26000 128.55549 128.55549 -0.46214583 -0.46214583 249.59336 249.59336 10356321 10356321 13.31742 13.31742 Loop time of 1.98048 on 1 procs for 1000 steps with 4000 atoms Performance: 43.626 ns/day, 0.550 hours/ns, 504.929 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 74.95 Neigh | 0.071638 | 0.071638 | 0.071638 | 0.0 | 3.62 Comm | 0.095842 | 0.095842 | 0.095842 | 0.0 | 4.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27535 | 0.27535 | 0.27535 | 0.0 | 13.90 Other | | 0.05333 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1619 ave 1619 max 1619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14028 ave 14028 max 14028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14028 Ave neighs/atom = 3.507 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.92267901593, Press = 139.913934391079 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.55549 128.55549 -0.46214583 -0.46214583 249.59336 249.59336 10356321 10356321 13.31742 13.31742 27000 130.70966 130.70966 -0.28053787 -0.28053787 253.40941 253.40941 12132588 12132588 11.695737 11.695737 Loop time of 1.95104 on 1 procs for 1000 steps with 4000 atoms Performance: 44.284 ns/day, 0.542 hours/ns, 512.546 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 75.85 Neigh | 0.13008 | 0.13008 | 0.13008 | 0.0 | 6.67 Comm | 0.054783 | 0.054783 | 0.054783 | 0.0 | 2.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25345 | 0.25345 | 0.25345 | 0.0 | 12.99 Other | | 0.03287 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11948 ave 11948 max 11948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11948 Ave neighs/atom = 2.987 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.899464672935, Press = 134.149241993208 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.70966 130.70966 -0.28053787 -0.28053787 253.40941 253.40941 12132588 12132588 11.695737 11.695737 28000 131.03124 131.03124 -0.32033177 -0.32033177 254.10852 254.10852 14215279 14215279 9.9180784 9.9180784 Loop time of 1.75308 on 1 procs for 1000 steps with 4000 atoms Performance: 49.285 ns/day, 0.487 hours/ns, 570.424 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 67.29 Neigh | 0.071381 | 0.071381 | 0.071381 | 0.0 | 4.07 Comm | 0.034765 | 0.034765 | 0.034765 | 0.0 | 1.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4546 | 0.4546 | 0.4546 | 0.0 | 25.93 Other | | 0.01273 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1405 ave 1405 max 1405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10204 ave 10204 max 10204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10204 Ave neighs/atom = 2.551 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.908219869512, Press = 128.805577426938 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.03124 131.03124 -0.32033177 -0.32033177 254.10852 254.10852 14215279 14215279 9.9180784 9.9180784 29000 131.63467 131.63467 -0.30516963 -0.30516963 255.24657 255.24657 16652664 16652664 8.4772535 8.4772535 Loop time of 1.56224 on 1 procs for 1000 steps with 4000 atoms Performance: 55.305 ns/day, 0.434 hours/ns, 640.105 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 65.45 Neigh | 0.14858 | 0.14858 | 0.14858 | 0.0 | 9.51 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36529 | 0.36529 | 0.36529 | 0.0 | 23.38 Other | | 0.01244 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8712 Ave neighs/atom = 2.178 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.953004289672, Press = 123.840819280118 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.63467 131.63467 -0.30516963 -0.30516963 255.24657 255.24657 16652664 16652664 8.4772535 8.4772535 30000 133.53714 133.53714 -0.23429046 -0.23429046 258.7899 258.7899 19489451 19489451 7.3453196 7.3453196 Loop time of 1.65901 on 1 procs for 1000 steps with 4000 atoms Performance: 52.079 ns/day, 0.461 hours/ns, 602.769 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 68.14 Neigh | 0.08834 | 0.08834 | 0.08834 | 0.0 | 5.32 Comm | 0.046905 | 0.046905 | 0.046905 | 0.0 | 2.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3604 | 0.3604 | 0.3604 | 0.0 | 21.72 Other | | 0.03284 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7408 ave 7408 max 7408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7408 Ave neighs/atom = 1.852 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.947758329195, Press = 119.216532541355 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 133.53714 133.53714 -0.23429046 -0.23429046 258.7899 258.7899 19489451 19489451 7.3453196 7.3453196 31000 129.57768 129.57768 -0.20108411 -0.20108411 251.06583 251.06583 22814398 22814398 6.0882663 6.0882663 Loop time of 1.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 65.267 ns/day, 0.368 hours/ns, 755.402 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.803 | 0.803 | 0.803 | 0.0 | 60.66 Neigh | 0.14177 | 0.14177 | 0.14177 | 0.0 | 10.71 Comm | 0.033056 | 0.033056 | 0.033056 | 0.0 | 2.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29334 | 0.29334 | 0.29334 | 0.0 | 22.16 Other | | 0.05259 | | | 3.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6458 ave 6458 max 6458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6458 Ave neighs/atom = 1.6145 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.961377584206, Press = 114.903977415903 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.57768 129.57768 -0.20108411 -0.20108411 251.06583 251.06583 22814398 22814398 6.0882663 6.0882663 32000 130.91297 130.91297 -0.13524474 -0.13524474 253.52166 253.52166 26689471 26689471 5.2715408 5.2715408 Loop time of 1.45501 on 1 procs for 1000 steps with 4000 atoms Performance: 59.381 ns/day, 0.404 hours/ns, 687.281 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85184 | 0.85184 | 0.85184 | 0.0 | 58.55 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 7.50 Comm | 0.054039 | 0.054039 | 0.054039 | 0.0 | 3.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40745 | 0.40745 | 0.40745 | 0.0 | 28.00 Other | | 0.03261 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1153 ave 1153 max 1153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5372 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5372 Ave neighs/atom = 1.343 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.965714991407, Press = 110.87359619128 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.91297 130.91297 -0.13524474 -0.13524474 253.52166 253.52166 26689471 26689471 5.2715408 5.2715408 33000 130.65045 130.65045 -0.15908485 -0.15908485 253.05991 253.05991 31207166 31207166 4.4844891 4.4844891 Loop time of 1.46426 on 1 procs for 1000 steps with 4000 atoms Performance: 59.006 ns/day, 0.407 hours/ns, 682.939 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9269 | 0.9269 | 0.9269 | 0.0 | 63.30 Neigh | 0.071127 | 0.071127 | 0.071127 | 0.0 | 4.86 Comm | 0.052421 | 0.052421 | 0.052421 | 0.0 | 3.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3815 | 0.3815 | 0.3815 | 0.0 | 26.05 Other | | 0.03229 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4478 Ave neighs/atom = 1.1195 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.929137501892, Press = 107.100019987904 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 130.65045 130.65045 -0.15908485 -0.15908485 253.05991 253.05991 31207166 31207166 4.4844891 4.4844891 34000 132.18458 132.18458 -0.1551279 -0.1551279 256.02014 256.02014 36490335 36490335 3.874692 3.874692 Loop time of 1.41179 on 1 procs for 1000 steps with 4000 atoms Performance: 61.199 ns/day, 0.392 hours/ns, 708.322 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81884 | 0.81884 | 0.81884 | 0.0 | 58.00 Neigh | 0.11207 | 0.11207 | 0.11207 | 0.0 | 7.94 Comm | 0.032133 | 0.032133 | 0.032133 | 0.0 | 2.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.43628 | 0.43628 | 0.43628 | 0.0 | 30.90 Other | | 0.01244 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3874 Ave neighs/atom = 0.9685 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.92370270341, Press = 103.56216347588 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 132.18458 132.18458 -0.1551279 -0.1551279 256.02014 256.02014 36490335 36490335 3.874692 3.874692 35000 128.00071 128.00071 -0.10451938 -0.10451938 247.82826 247.82826 42661689 42661689 3.2075105 3.2075105 Loop time of 1.16485 on 1 procs for 1000 steps with 4000 atoms Performance: 74.173 ns/day, 0.324 hours/ns, 858.480 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69513 | 0.69513 | 0.69513 | 0.0 | 59.68 Neigh | 0.12005 | 0.12005 | 0.12005 | 0.0 | 10.31 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 0.97 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32663 | 0.32663 | 0.32663 | 0.0 | 28.04 Other | | 0.01172 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3318 Ave neighs/atom = 0.8295 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.937123806741, Press = 100.239489334574 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.00071 128.00071 -0.10451938 -0.10451938 247.82826 247.82826 42661689 42661689 3.2075105 3.2075105 36000 125.8742 125.8742 -0.064807616 -0.064807616 243.63756 243.63756 49827882 49827882 2.7085709 2.7085709 Loop time of 0.544 on 1 procs for 1000 steps with 4000 atoms Performance: 158.824 ns/day, 0.151 hours/ns, 1838.236 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29539 | 0.29539 | 0.29539 | 0.0 | 54.30 Neigh | 0.050869 | 0.050869 | 0.050869 | 0.0 | 9.35 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 2.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.17481 | 0.17481 | 0.17481 | 0.0 | 32.13 Other | | 0.01177 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2796 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796 Ave neighs/atom = 0.699 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.887586715424, Press = 97.1133123312579 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 125.8742 125.8742 -0.064807616 -0.064807616 243.63756 243.63756 49827882 49827882 2.7085709 2.7085709 37000 129.87023 129.87023 -0.047794753 -0.047794753 251.33522 251.33522 58196498 58196498 2.387752 2.387752 Loop time of 1.04865 on 1 procs for 1000 steps with 4000 atoms Performance: 82.392 ns/day, 0.291 hours/ns, 953.607 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 55.93 Neigh | 0.056496 | 0.056496 | 0.056496 | 0.0 | 5.39 Comm | 0.031378 | 0.031378 | 0.031378 | 0.0 | 2.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33837 | 0.33837 | 0.33837 | 0.0 | 32.27 Other | | 0.03583 | | | 3.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2372 ave 2372 max 2372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2372 Ave neighs/atom = 0.593 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.862610156253, Press = 94.1686907870286 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.87023 129.87023 -0.047794753 -0.047794753 251.33522 251.33522 58196498 58196498 2.387752 2.387752 38000 130.80158 130.80158 -0.062633405 -0.062633405 253.1657 253.1657 67987001 67987001 2.0572966 2.0572966 Loop time of 1.00926 on 1 procs for 1000 steps with 4000 atoms Performance: 85.607 ns/day, 0.280 hours/ns, 990.824 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41379 | 0.41379 | 0.41379 | 0.0 | 41.00 Neigh | 0.15177 | 0.15177 | 0.15177 | 0.0 | 15.04 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 1.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36064 | 0.36064 | 0.36064 | 0.0 | 35.73 Other | | 0.07196 | | | 7.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2000 Ave neighs/atom = 0.5 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.875207076873, Press = 91.3909504902244 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.80158 130.80158 -0.062633405 -0.062633405 253.1657 253.1657 67987001 67987001 2.0572966 2.0572966 39000 130.28353 130.28353 -0.044991598 -0.044991598 252.12936 252.12936 79376050 79376050 1.755926 1.755926 Loop time of 0.991646 on 1 procs for 1000 steps with 4000 atoms Performance: 87.128 ns/day, 0.275 hours/ns, 1008.424 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44905 | 0.44905 | 0.44905 | 0.0 | 45.28 Neigh | 0.098536 | 0.098536 | 0.098536 | 0.0 | 9.94 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 4.45 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 39.15 Other | | 0.01166 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754 Ave neighs/atom = 0.4385 Neighbor list builds = 42 Dangerous builds = 0 ERROR: System volume 79376050.4022607 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:06:43 41