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 = 3.89 3.89 3.89 Created orthogonal box = (0 0 0) to (38.9 38.9 38.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000481844 secs Initial system volume: 58863.8678094348 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15509.144 -15509.144 -15640 -15640 253.15 253.15 58863.868 58863.868 2374.49 2374.49 1000 -15365.832 -15365.832 -15498.173 -15498.173 256.02269 256.02269 59371.216 59371.216 -720.43007 -720.43007 Loop time of 12.468 on 1 procs for 1000 steps with 4000 atoms Performance: 6.930 ns/day, 3.463 hours/ns, 80.205 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089806 | 0.089806 | 0.089806 | 0.0 | 0.72 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21731 | 0.21731 | 0.21731 | 0.0 | 1.74 Other | | 0.01942 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15365.832 -15365.832 -15498.173 -15498.173 256.02269 256.02269 59371.216 59371.216 -720.43007 -720.43007 2000 -15378.34 -15378.34 -15509.935 -15509.935 254.57942 254.57942 59311.694 59311.694 82.063722 82.063722 Loop time of 15.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.549 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079845 | 0.079845 | 0.079845 | 0.0 | 0.52 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.25708 | 0.25708 | 0.25708 | 0.0 | 1.66 Other | | 0.01958 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439988 ave 439988 max 439988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439988 Ave neighs/atom = 109.997 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15336.98 -15336.98 -15487.498 -15487.498 291.18807 291.18807 59466.791 59466.791 -2452.2748 -2452.2748 3000 -15332.301 -15332.301 -15482.523 -15482.523 290.61416 290.61416 59376.551 59376.551 851.05695 851.05695 Loop time of 15.3298 on 1 procs for 1000 steps with 4000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.232 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.013 | 15.013 | 15.013 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079875 | 0.079875 | 0.079875 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19733 | 0.19733 | 0.19733 | 0.0 | 1.29 Other | | 0.03994 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437216 ave 437216 max 437216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437216 Ave neighs/atom = 109.304 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15332.301 -15332.301 -15482.523 -15482.523 290.61416 290.61416 59376.551 59376.551 851.05695 851.05695 4000 -15335.089 -15335.089 -15484.474 -15484.474 288.99556 288.99556 59429.787 59429.787 -924.94073 -924.94073 Loop time of 15.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.964 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080143 | 0.080143 | 0.080143 | 0.0 | 0.52 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37871 | 0.37871 | 0.37871 | 0.0 | 2.46 Other | | 0.01985 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439592 ave 439592 max 439592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439592 Ave neighs/atom = 109.898 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15335.089 -15335.089 -15484.474 -15484.474 288.99556 288.99556 59429.787 59429.787 -924.94073 -924.94073 5000 -15336.001 -15336.001 -15489.208 -15489.208 296.38831 296.38831 59451.257 59451.257 -2026.1274 -2026.1274 Loop time of 12.7018 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.729 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.403 | 12.403 | 12.403 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060132 | 0.060132 | 0.060132 | 0.0 | 0.47 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.218 | 0.218 | 0.218 | 0.0 | 1.72 Other | | 0.02011 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438224 ave 438224 max 438224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438224 Ave neighs/atom = 109.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 288.053497080826, Press = -2.03595952003069 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15336.001 -15336.001 -15489.208 -15489.208 296.38831 296.38831 59451.257 59451.257 -2026.1274 -2026.1274 6000 -15332.338 -15332.338 -15484.639 -15484.639 294.63656 294.63656 59409.189 59409.189 -252.2175 -252.2175 Loop time of 14.4962 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.984 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060314 | 0.060314 | 0.060314 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30294 | 0.30294 | 0.30294 | 0.0 | 2.09 Other | | 0.02008 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437850 ave 437850 max 437850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437850 Ave neighs/atom = 109.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083163945344, Press = 20.5226202466721 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15332.338 -15332.338 -15484.639 -15484.639 294.63656 294.63656 59409.189 59409.189 -252.2175 -252.2175 7000 -15335.596 -15335.596 -15484.149 -15484.149 287.38585 287.38585 59433.449 59433.449 -1049.3488 -1049.3488 Loop time of 14.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 5.919 ns/day, 4.054 hours/ns, 68.511 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.234 | 14.234 | 14.234 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.65 Other | | 0.01999 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439502 ave 439502 max 439502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439502 Ave neighs/atom = 109.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984544260432, Press = 17.4600110325764 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15335.596 -15335.596 -15484.149 -15484.149 287.38585 287.38585 59433.449 59433.449 -1049.3488 -1049.3488 8000 -15332.226 -15332.226 -15482.248 -15482.248 290.22756 290.22756 59436.977 59436.977 -1015.0173 -1015.0173 Loop time of 14.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 6.124 ns/day, 3.919 hours/ns, 70.879 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073963 | 0.073963 | 0.073963 | 0.0 | 0.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32388 | 0.32388 | 0.32388 | 0.0 | 2.30 Other | | 0.02018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438282 ave 438282 max 438282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438282 Ave neighs/atom = 109.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977119675531, Press = 1.57198281537722 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15332.226 -15332.226 -15482.248 -15482.248 290.22756 290.22756 59436.977 59436.977 -1015.0173 -1015.0173 9000 -15334.185 -15334.185 -15485.889 -15485.889 293.48212 293.48212 59401.181 59401.181 -113.265 -113.265 Loop time of 14.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 6.117 ns/day, 3.924 hours/ns, 70.794 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079852 | 0.079852 | 0.079852 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 1.43 Other | | 0.01983 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437920 ave 437920 max 437920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437920 Ave neighs/atom = 109.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862669979119, Press = 6.94196773698505 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15334.185 -15334.185 -15485.889 -15485.889 293.48212 293.48212 59401.181 59401.181 -113.265 -113.265 10000 -15330.858 -15330.858 -15481.13 -15481.13 290.71278 290.71278 59388.772 59388.772 678.1153 678.1153 Loop time of 14.8746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.809 ns/day, 4.132 hours/ns, 67.229 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.431 | 14.431 | 14.431 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36274 | 0.36274 | 0.36274 | 0.0 | 2.44 Other | | 0.04025 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439084 ave 439084 max 439084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439084 Ave neighs/atom = 109.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910158811695, Press = 11.6470348382682 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15330.858 -15330.858 -15481.13 -15481.13 290.71278 290.71278 59388.772 59388.772 678.1153 678.1153 11000 -15332.766 -15332.766 -15483.131 -15483.131 290.8913 290.8913 59467.675 59467.675 -1970.4886 -1970.4886 Loop time of 12.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 7.049 ns/day, 3.405 hours/ns, 81.590 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 | 11.909 | 11.909 | 11.909 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080546 | 0.080546 | 0.080546 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 1.85 Other | | 0.04009 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439644 ave 439644 max 439644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439644 Ave neighs/atom = 109.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824877773798, Press = 8.36739408317121 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15332.766 -15332.766 -15483.131 -15483.131 290.8913 290.8913 59467.675 59467.675 -1970.4886 -1970.4886 12000 -15335.596 -15335.596 -15486.249 -15486.249 291.448 291.448 59399.33 59399.33 -147.73007 -147.73007 Loop time of 14.6385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.902 ns/day, 4.066 hours/ns, 68.313 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04042 | 0.04042 | 0.04042 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22397 | 0.22397 | 0.22397 | 0.0 | 1.53 Other | | 0.01991 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437280 ave 437280 max 437280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437280 Ave neighs/atom = 109.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703414434577, Press = -0.64026190085017 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15335.596 -15335.596 -15486.249 -15486.249 291.448 291.448 59399.33 59399.33 -147.73007 -147.73007 13000 -15335.478 -15335.478 -15485.779 -15485.779 290.76713 290.76713 59374.199 59374.199 664.54818 664.54818 Loop time of 12.9328 on 1 procs for 1000 steps with 4000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.323 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060688 | 0.060688 | 0.060688 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29771 | 0.29771 | 0.29771 | 0.0 | 2.30 Other | | 0.01999 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439506 ave 439506 max 439506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439506 Ave neighs/atom = 109.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882645348952, Press = 2.79504526552156 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15335.478 -15335.478 -15485.779 -15485.779 290.76713 290.76713 59374.199 59374.199 664.54818 664.54818 14000 -15330.27 -15330.27 -15482.458 -15482.458 294.41747 294.41747 59396.54 59396.54 293.90102 293.90102 Loop time of 10.967 on 1 procs for 1000 steps with 4000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.182 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040252 | 0.040252 | 0.040252 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22197 | 0.22197 | 0.22197 | 0.0 | 2.02 Other | | 0.01977 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440210 ave 440210 max 440210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440210 Ave neighs/atom = 110.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897969930847, Press = 6.08827175355596 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15330.27 -15330.27 -15482.458 -15482.458 294.41747 294.41747 59396.54 59396.54 293.90102 293.90102 15000 -15335.06 -15335.06 -15486.264 -15486.264 292.51545 292.51545 59407.418 59407.418 -389.78219 -389.78219 Loop time of 12.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.944 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.654 | 12.654 | 12.654 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039996 | 0.039996 | 0.039996 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28207 | 0.28207 | 0.28207 | 0.0 | 2.17 Other | | 0.02004 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439164 ave 439164 max 439164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439164 Ave neighs/atom = 109.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016549642809, Press = 3.17198779218552 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15335.06 -15335.06 -15486.264 -15486.264 292.51545 292.51545 59407.418 59407.418 -389.78219 -389.78219 16000 -15328.136 -15328.136 -15484.648 -15484.648 302.78178 302.78178 59417.595 59417.595 -473.83392 -473.83392 Loop time of 13.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.327 ns/day, 3.794 hours/ns, 73.224 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.222 | 13.222 | 13.222 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090545 | 0.090545 | 0.090545 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32388 | 0.32388 | 0.32388 | 0.0 | 2.37 Other | | 0.02009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439042 ave 439042 max 439042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439042 Ave neighs/atom = 109.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138287945517, Press = 2.42423673788345 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15328.136 -15328.136 -15484.648 -15484.648 302.78178 302.78178 59417.595 59417.595 -473.83392 -473.83392 17000 -15334.014 -15334.014 -15485.06 -15485.06 292.20754 292.20754 59378.477 59378.477 660.94026 660.94026 Loop time of 14.5751 on 1 procs for 1000 steps with 4000 atoms Performance: 5.928 ns/day, 4.049 hours/ns, 68.610 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.172 | 14.172 | 14.172 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079818 | 0.079818 | 0.079818 | 0.0 | 0.59 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27514 | 0.27514 | 0.27514 | 0.0 | 2.02 Other | | 0.01986 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438382 ave 438382 max 438382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438382 Ave neighs/atom = 109.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.524237263046, Press = 5.75005009602135 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15310.968 -15310.968 -15473.082 -15473.082 313.62096 313.62096 59446.681 59446.681 -199.14312 -199.14312 18000 -15314.718 -15314.718 -15477.599 -15477.599 315.10433 315.10433 59440.743 59440.743 -431.30835 -431.30835 Loop time of 13.5297 on 1 procs for 1000 steps with 4000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.912 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24282 | 0.24282 | 0.24282 | 0.0 | 1.79 Other | | 0.01988 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437826 ave 437826 max 437826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437826 Ave neighs/atom = 109.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.519379988287, Press = 1.93094823876816 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15314.718 -15314.718 -15477.599 -15477.599 315.10433 315.10433 59440.743 59440.743 -431.30835 -431.30835 19000 -15309.531 -15309.531 -15472.848 -15472.848 315.94741 315.94741 59436.829 59436.829 81.626474 81.626474 Loop time of 14.7853 on 1 procs for 1000 steps with 4000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.635 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.28 | 14.28 | 14.28 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 2.07 Other | | 0.05983 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438246 ave 438246 max 438246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438246 Ave neighs/atom = 109.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.446205917202, Press = 0.618966754898611 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15309.531 -15309.531 -15472.848 -15472.848 315.94741 315.94741 59436.829 59436.829 81.626474 81.626474 20000 -15312.042 -15312.042 -15474.724 -15474.724 314.71749 314.71749 59437.178 59437.178 -51.751028 -51.751028 Loop time of 13.059 on 1 procs for 1000 steps with 4000 atoms Performance: 6.616 ns/day, 3.627 hours/ns, 76.576 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30271 | 0.30271 | 0.30271 | 0.0 | 2.32 Other | | 0.02 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438138 ave 438138 max 438138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438138 Ave neighs/atom = 109.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.534315999283, Press = 1.52584166303353 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15312.042 -15312.042 -15474.724 -15474.724 314.71749 314.71749 59437.178 59437.178 -51.751028 -51.751028 21000 -15311.246 -15311.246 -15472.319 -15472.319 311.606 311.606 59441.417 59441.417 68.100926 68.100926 Loop time of 13.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.900 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.305 | 13.305 | 13.305 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080342 | 0.080342 | 0.080342 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31256 | 0.31256 | 0.31256 | 0.0 | 2.28 Other | | 0.01997 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438284 ave 438284 max 438284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438284 Ave neighs/atom = 109.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718701186372, Press = 1.99276838562088 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15311.246 -15311.246 -15472.319 -15472.319 311.606 311.606 59441.417 59441.417 68.100926 68.100926 22000 -15311.779 -15311.779 -15473.079 -15473.079 312.04677 312.04677 59428.829 59428.829 365.5232 365.5232 Loop time of 10.6313 on 1 procs for 1000 steps with 4000 atoms Performance: 8.127 ns/day, 2.953 hours/ns, 94.061 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041096 | 0.041096 | 0.041096 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 1.73 Other | | 0.02021 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438086 ave 438086 max 438086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438086 Ave neighs/atom = 109.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73654762217, Press = 0.550377633633462 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15311.779 -15311.779 -15473.079 -15473.079 312.04677 312.04677 59428.829 59428.829 365.5232 365.5232 23000 -15313.886 -15313.886 -15473.049 -15473.049 307.91217 307.91217 59431.07 59431.07 193.05419 193.05419 Loop time of 12.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.393 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 0.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24367 | 0.24367 | 0.24367 | 0.0 | 1.89 Other | | 0.02013 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438478 ave 438478 max 438478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438478 Ave neighs/atom = 109.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744796607569, Press = -0.32075550010778 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15313.886 -15313.886 -15473.049 -15473.049 307.91217 307.91217 59431.07 59431.07 193.05419 193.05419 24000 -15310.394 -15310.394 -15474.395 -15474.395 317.27216 317.27216 59408.312 59408.312 938.77055 938.77055 Loop time of 14.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.761 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.626 | 14.626 | 14.626 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069581 | 0.069581 | 0.069581 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.63 Other | | 0.03988 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438318 ave 438318 max 438318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438318 Ave neighs/atom = 109.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845584529468, Press = 0.236000361515534 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15310.394 -15310.394 -15474.395 -15474.395 317.27216 317.27216 59408.312 59408.312 938.77055 938.77055 25000 -15316.675 -15316.675 -15479.051 -15479.051 314.1265 314.1265 59407.716 59407.716 453.56519 453.56519 Loop time of 13.6245 on 1 procs for 1000 steps with 4000 atoms Performance: 6.342 ns/day, 3.785 hours/ns, 73.397 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060043 | 0.060043 | 0.060043 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26429 | 0.26429 | 0.26429 | 0.0 | 1.94 Other | | 0.03978 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439062 ave 439062 max 439062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439062 Ave neighs/atom = 109.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880974416722, Press = 1.33366116661612 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15316.675 -15316.675 -15479.051 -15479.051 314.1265 314.1265 59407.716 59407.716 453.56519 453.56519 26000 -15309.694 -15309.694 -15474.699 -15474.699 319.21287 319.21287 59402.896 59402.896 1108.9792 1108.9792 Loop time of 15.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.218 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.355 | 15.355 | 15.355 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099401 | 0.099401 | 0.099401 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30361 | 0.30361 | 0.30361 | 0.0 | 1.92 Other | | 0.05976 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439074 ave 439074 max 439074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439074 Ave neighs/atom = 109.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847602662479, Press = 2.00248337425153 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15309.694 -15309.694 -15474.699 -15474.699 319.21287 319.21287 59402.896 59402.896 1108.9792 1108.9792 27000 -15317.824 -15317.824 -15478.65 -15478.65 311.12805 311.12805 59392.967 59392.967 939.80989 939.80989 Loop time of 14.7258 on 1 procs for 1000 steps with 4000 atoms Performance: 5.867 ns/day, 4.091 hours/ns, 67.908 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059886 | 0.059886 | 0.059886 | 0.0 | 0.41 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20448 | 0.20448 | 0.20448 | 0.0 | 1.39 Other | | 0.04016 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439294 ave 439294 max 439294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439294 Ave neighs/atom = 109.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863495000186, Press = 1.55275387409999 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15317.824 -15317.824 -15478.65 -15478.65 311.12805 311.12805 59392.967 59392.967 939.80989 939.80989 28000 -15311.207 -15311.207 -15472.274 -15472.274 311.59449 311.59449 59406.912 59406.912 1177.2039 1177.2039 Loop time of 15.2005 on 1 procs for 1000 steps with 4000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.787 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 | 14.799 | 14.799 | 14.799 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26232 | 0.26232 | 0.26232 | 0.0 | 1.73 Other | | 0.01992 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439594 ave 439594 max 439594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439594 Ave neighs/atom = 109.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838391380576, Press = 1.86017798854123 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15311.207 -15311.207 -15472.274 -15472.274 311.59449 311.59449 59406.912 59406.912 1177.2039 1177.2039 29000 -15316.617 -15316.617 -15477.635 -15477.635 311.50145 311.50145 59415.148 59415.148 368.14231 368.14231 Loop time of 13.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 6.179 ns/day, 3.884 hours/ns, 71.518 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059558 | 0.059558 | 0.059558 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30345 | 0.30345 | 0.30345 | 0.0 | 2.17 Other | | 0.01989 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439260 ave 439260 max 439260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439260 Ave neighs/atom = 109.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787954757001, Press = 1.05417272881043 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15316.617 -15316.617 -15477.635 -15477.635 311.50145 311.50145 59415.148 59415.148 368.14231 368.14231 30000 -15311.375 -15311.375 -15473.386 -15473.386 313.42048 313.42048 59426.607 59426.607 421.52212 421.52212 Loop time of 13.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 6.212 ns/day, 3.863 hours/ns, 71.902 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099492 | 0.099492 | 0.099492 | 0.0 | 0.72 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.75 Other | | 0.0198 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438610 ave 438610 max 438610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438610 Ave neighs/atom = 109.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751428985592, Press = 1.48711315338244 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15311.375 -15311.375 -15473.386 -15473.386 313.42048 313.42048 59426.607 59426.607 421.52212 421.52212 31000 -15309.512 -15309.512 -15474.498 -15474.498 319.17537 319.17537 59440.157 59440.157 -126.32424 -126.32424 Loop time of 13.2356 on 1 procs for 1000 steps with 4000 atoms Performance: 6.528 ns/day, 3.677 hours/ns, 75.554 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039838 | 0.039838 | 0.039838 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26418 | 0.26418 | 0.26418 | 0.0 | 2.00 Other | | 0.05735 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438382 ave 438382 max 438382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438382 Ave neighs/atom = 109.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751383876718, Press = 1.29218594705631 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15309.512 -15309.512 -15474.498 -15474.498 319.17537 319.17537 59440.157 59440.157 -126.32424 -126.32424 32000 -15312.914 -15312.914 -15473.881 -15473.881 311.40292 311.40292 59440.916 59440.916 -89.475116 -89.475116 Loop time of 17.281 on 1 procs for 1000 steps with 4000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.867 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 | 16.656 | 16.656 | 16.656 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33254 | 0.33254 | 0.33254 | 0.0 | 1.92 Other | | 0.1216 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438124 ave 438124 max 438124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438124 Ave neighs/atom = 109.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775679962586, Press = 1.72440482212297 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15312.914 -15312.914 -15473.881 -15473.881 311.40292 311.40292 59440.916 59440.916 -89.475116 -89.475116 33000 -15310.336 -15310.336 -15471.536 -15471.536 311.85316 311.85316 59480.326 59480.326 -1175.5126 -1175.5126 Loop time of 18.3048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.630 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079235 | 0.079235 | 0.079235 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39796 | 0.39796 | 0.39796 | 0.0 | 2.17 Other | | 0.0642 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438214 ave 438214 max 438214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438214 Ave neighs/atom = 109.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744563472889, Press = 2.47467234841909 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15310.336 -15310.336 -15471.536 -15471.536 311.85316 311.85316 59480.326 59480.326 -1175.5126 -1175.5126 34000 -15316.073 -15316.073 -15475.369 -15475.369 308.16895 308.16895 59512.614 59512.614 -2614.5346 -2614.5346 Loop time of 21.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.061 ns/day, 5.910 hours/ns, 47.002 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.73 | 20.73 | 20.73 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099323 | 0.099323 | 0.099323 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40604 | 0.40604 | 0.40604 | 0.0 | 1.91 Other | | 0.03993 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437176 ave 437176 max 437176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437176 Ave neighs/atom = 109.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728836510449, Press = 2.68224880485104 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15316.073 -15316.073 -15475.369 -15475.369 308.16895 308.16895 59512.614 59512.614 -2614.5346 -2614.5346 35000 -15310.885 -15310.885 -15473.086 -15473.086 313.78824 313.78824 59476.964 59476.964 -1154.8769 -1154.8769 Loop time of 21.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.899 hours/ns, 47.092 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 | 20.574 | 20.574 | 20.574 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.47817 | 0.47817 | 0.47817 | 0.0 | 2.25 Other | | 0.06068 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436620 ave 436620 max 436620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436620 Ave neighs/atom = 109.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739153360221, Press = 3.2229495851696 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15310.885 -15310.885 -15473.086 -15473.086 313.78824 313.78824 59476.964 59476.964 -1154.8769 -1154.8769 36000 -15315.33 -15315.33 -15476.509 -15476.509 311.81178 311.81178 59478.915 59478.915 -1537.0087 -1537.0087 Loop time of 21.5396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.983 hours/ns, 46.426 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.841 | 20.841 | 20.841 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53272 | 0.53272 | 0.53272 | 0.0 | 2.47 Other | | 0.04111 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436978 ave 436978 max 436978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436978 Ave neighs/atom = 109.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.69392635839, Press = 2.17484775248304 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15315.33 -15315.33 -15476.509 -15476.509 311.81178 311.81178 59478.915 59478.915 -1537.0087 -1537.0087 37000 -15309.782 -15309.782 -15473.912 -15473.912 317.52025 317.52025 59441.206 59441.206 -79.5452 -79.5452 Loop time of 19.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.400 hours/ns, 51.440 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.857 | 18.857 | 18.857 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4042 | 0.4042 | 0.4042 | 0.0 | 2.08 Other | | 0.03985 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437190 ave 437190 max 437190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437190 Ave neighs/atom = 109.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.658971626605, Press = 1.62389851146776 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15309.782 -15309.782 -15473.912 -15473.912 317.52025 317.52025 59441.206 59441.206 -79.5452 -79.5452 38000 -15314.674 -15314.674 -15472.041 -15472.041 304.43688 304.43688 59424.917 59424.917 502.28472 502.28472 Loop time of 20.3163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.222 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.792 | 19.792 | 19.792 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099505 | 0.099505 | 0.099505 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38533 | 0.38533 | 0.38533 | 0.0 | 1.90 Other | | 0.03977 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437988 ave 437988 max 437988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437988 Ave neighs/atom = 109.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.676034127708, Press = 2.26442375581008 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15314.674 -15314.674 -15472.041 -15472.041 304.43688 304.43688 59424.917 59424.917 502.28472 502.28472 39000 -15309.701 -15309.701 -15474.117 -15474.117 318.07484 318.07484 59429.905 59429.905 311.43688 311.43688 Loop time of 19.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.719 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32317 | 0.32317 | 0.32317 | 0.0 | 1.67 Other | | 0.04026 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438274 ave 438274 max 438274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438274 Ave neighs/atom = 109.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742991930196, Press = 2.93696247181565 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15309.701 -15309.701 -15474.117 -15474.117 318.07484 318.07484 59429.905 59429.905 311.43688 311.43688 40000 -15316.576 -15316.576 -15476.168 -15476.168 308.74194 308.74194 59381.658 59381.658 1590.0189 1590.0189 Loop time of 19.3527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.672 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079615 | 0.079615 | 0.079615 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35747 | 0.35747 | 0.35747 | 0.0 | 1.85 Other | | 0.03 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438304 ave 438304 max 438304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438304 Ave neighs/atom = 109.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734373377394, Press = 4.07654805174167 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15316.576 -15316.576 -15476.168 -15476.168 308.74194 308.74194 59381.658 59381.658 1590.0189 1590.0189 41000 -15314.038 -15314.038 -15474.738 -15474.738 310.88461 310.88461 59433.305 59433.305 55.007612 55.007612 Loop time of 18.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.751 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.021 | 18.021 | 18.021 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42788 | 0.42788 | 0.42788 | 0.0 | 2.30 Other | | 0.04012 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439886 ave 439886 max 439886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439886 Ave neighs/atom = 109.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762290603501, Press = 2.66086931697648 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15314.038 -15314.038 -15474.738 -15474.738 310.88461 310.88461 59433.305 59433.305 55.007612 55.007612 42000 -15308.435 -15308.435 -15472.643 -15472.643 317.67203 317.67203 59461.705 59461.705 -633.59262 -633.59262 Loop time of 18.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.282 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30524 | 0.30524 | 0.30524 | 0.0 | 1.63 Other | | 0.02022 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438194 ave 438194 max 438194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438194 Ave neighs/atom = 109.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793910009567, Press = 1.9223045456276 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15308.435 -15308.435 -15472.643 -15472.643 317.67203 317.67203 59461.705 59461.705 -633.59262 -633.59262 43000 -15314.53 -15314.53 -15475.139 -15475.139 310.70907 310.70907 59457.854 59457.854 -775.6524 -775.6524 Loop time of 18.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.970 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.014 | 18.014 | 18.014 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05964 | 0.05964 | 0.05964 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43491 | 0.43491 | 0.43491 | 0.0 | 2.35 Other | | 0.01986 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437596 ave 437596 max 437596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437596 Ave neighs/atom = 109.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812104981208, Press = 1.1176270757035 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15314.53 -15314.53 -15475.139 -15475.139 310.70907 310.70907 59457.854 59457.854 -775.6524 -775.6524 44000 -15308.307 -15308.307 -15469.788 -15469.788 312.39648 312.39648 59473.127 59473.127 -783.34944 -783.34944 Loop time of 17.896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.878 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.382 | 17.382 | 17.382 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35461 | 0.35461 | 0.35461 | 0.0 | 1.98 Other | | 0.03967 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437996 ave 437996 max 437996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437996 Ave neighs/atom = 109.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81881721652, Press = 0.940013499427835 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15308.307 -15308.307 -15469.788 -15469.788 312.39648 312.39648 59473.127 59473.127 -783.34944 -783.34944 45000 -15312.981 -15312.981 -15474.53 -15474.53 312.52752 312.52752 59458.703 59458.703 -693.53338 -693.53338 Loop time of 17.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.571 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.289 | 17.289 | 17.289 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049782 | 0.049782 | 0.049782 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29758 | 0.29758 | 0.29758 | 0.0 | 1.68 Other | | 0.04035 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437050 ave 437050 max 437050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437050 Ave neighs/atom = 109.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87198661841, Press = 1.93634456688278 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15312.981 -15312.981 -15474.53 -15474.53 312.52752 312.52752 59458.703 59458.703 -693.53338 -693.53338 46000 -15315.521 -15315.521 -15477.233 -15477.233 312.84229 312.84229 59456.813 59456.813 -908.46927 -908.46927 Loop time of 16.9616 on 1 procs for 1000 steps with 4000 atoms Performance: 5.094 ns/day, 4.712 hours/ns, 58.957 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099831 | 0.099831 | 0.099831 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28597 | 0.28597 | 0.28597 | 0.0 | 1.69 Other | | 0.01995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437534 ave 437534 max 437534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437534 Ave neighs/atom = 109.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886995013747, Press = 2.40986471154831 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15315.521 -15315.521 -15477.233 -15477.233 312.84229 312.84229 59456.813 59456.813 -908.46927 -908.46927 47000 -15315.268 -15315.268 -15475.269 -15475.269 309.53146 309.53146 59482.765 59482.765 -1614.9122 -1614.9122 Loop time of 18.3853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.391 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.932 | 17.932 | 17.932 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039315 | 0.039315 | 0.039315 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 1.93 Other | | 0.05997 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437938 ave 437938 max 437938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437938 Ave neighs/atom = 109.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893444316539, Press = 2.37729124129494 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15315.268 -15315.268 -15475.269 -15475.269 309.53146 309.53146 59482.765 59482.765 -1614.9122 -1614.9122 48000 -15311.708 -15311.708 -15472.194 -15472.194 310.47007 310.47007 59455.014 59455.014 -403.9215 -403.9215 Loop time of 17.7463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.869 ns/day, 4.930 hours/ns, 56.350 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.259 | 17.259 | 17.259 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32699 | 0.32699 | 0.32699 | 0.0 | 1.84 Other | | 0.01985 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436936 ave 436936 max 436936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436936 Ave neighs/atom = 109.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848601598167, Press = 1.89335370389421 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15311.708 -15311.708 -15472.194 -15472.194 310.47007 310.47007 59455.014 59455.014 -403.9215 -403.9215 49000 -15315.644 -15315.644 -15476.062 -15476.062 310.33981 310.33981 59442.937 59442.937 -359.0478 -359.0478 Loop time of 17.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 5.055 ns/day, 4.748 hours/ns, 58.504 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079818 | 0.079818 | 0.079818 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39512 | 0.39512 | 0.39512 | 0.0 | 2.31 Other | | 0.0399 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437734 ave 437734 max 437734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437734 Ave neighs/atom = 109.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854306408429, Press = 1.49773316817196 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15315.644 -15315.644 -15476.062 -15476.062 310.33981 310.33981 59442.937 59442.937 -359.0478 -359.0478 50000 -15307.693 -15307.693 -15472.615 -15472.615 319.05314 319.05314 59465.856 59465.856 -656.655 -656.655 Loop time of 16.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 5.153 ns/day, 4.657 hours/ns, 59.645 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.382 | 16.382 | 16.382 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059468 | 0.059468 | 0.059468 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28503 | 0.28503 | 0.28503 | 0.0 | 1.70 Other | | 0.03968 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438132 ave 438132 max 438132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438132 Ave neighs/atom = 109.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880561319553, Press = 1.65276787996687 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15307.693 -15307.693 -15472.615 -15472.615 319.05314 319.05314 59465.856 59465.856 -656.655 -656.655 51000 -15313.839 -15313.839 -15474.14 -15474.14 310.11373 310.11373 59437.438 59437.438 20.430677 20.430677 Loop time of 16.6689 on 1 procs for 1000 steps with 4000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.992 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039532 | 0.039532 | 0.039532 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38626 | 0.38626 | 0.38626 | 0.0 | 2.32 Other | | 0.01985 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437398 ave 437398 max 437398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437398 Ave neighs/atom = 109.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876639259778, Press = 1.97092706784155 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15313.839 -15313.839 -15474.14 -15474.14 310.11373 310.11373 59437.438 59437.438 20.430677 20.430677 52000 -15313.735 -15313.735 -15474.174 -15474.174 310.38014 310.38014 59482.078 59482.078 -1419.05 -1419.05 Loop time of 16.0486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.311 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28568 | 0.28568 | 0.28568 | 0.0 | 1.78 Other | | 0.05995 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438294 ave 438294 max 438294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438294 Ave neighs/atom = 109.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870044058595, Press = 2.40817097181165 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15313.735 -15313.735 -15474.174 -15474.174 310.38014 310.38014 59482.078 59482.078 -1419.05 -1419.05 53000 -15315.694 -15315.694 -15476.605 -15476.605 311.29226 311.29226 59461.999 59461.999 -1088.447 -1088.447 Loop time of 14.9838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.766 ns/day, 4.162 hours/ns, 66.739 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059521 | 0.059521 | 0.059521 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30488 | 0.30488 | 0.30488 | 0.0 | 2.03 Other | | 0.01984 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436906 ave 436906 max 436906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436906 Ave neighs/atom = 109.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826782295091, Press = 1.86917589314511 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15315.694 -15315.694 -15476.605 -15476.605 311.29226 311.29226 59461.999 59461.999 -1088.447 -1088.447 54000 -15314.951 -15314.951 -15475.598 -15475.598 310.78145 310.78145 59467.857 59467.857 -1138.3873 -1138.3873 Loop time of 15.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 5.681 ns/day, 4.225 hours/ns, 65.749 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.864 | 14.864 | 14.864 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22458 | 0.22458 | 0.22458 | 0.0 | 1.48 Other | | 0.06023 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437628 ave 437628 max 437628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437628 Ave neighs/atom = 109.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833914443461, Press = 1.17543520666467 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15314.951 -15314.951 -15475.598 -15475.598 310.78145 310.78145 59467.857 59467.857 -1138.3873 -1138.3873 55000 -15311.813 -15311.813 -15472.307 -15472.307 310.48805 310.48805 59406.109 59406.109 1117.4688 1117.4688 Loop time of 15.927 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.787 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06004 | 0.06004 | 0.06004 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2813 | 0.2813 | 0.2813 | 0.0 | 1.77 Other | | 0.06017 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437180 ave 437180 max 437180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437180 Ave neighs/atom = 109.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810830779599, Press = 1.70243233649108 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15311.813 -15311.813 -15472.307 -15472.307 310.48805 310.48805 59406.109 59406.109 1117.4688 1117.4688 56000 -15310.47 -15310.47 -15470.163 -15470.163 308.93855 308.93855 59436.436 59436.436 358.30506 358.30506 Loop time of 14.3258 on 1 procs for 1000 steps with 4000 atoms Performance: 6.031 ns/day, 3.979 hours/ns, 69.804 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.901 | 13.901 | 13.901 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059858 | 0.059858 | 0.059858 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30497 | 0.30497 | 0.30497 | 0.0 | 2.13 Other | | 0.06007 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439306 ave 439306 max 439306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439306 Ave neighs/atom = 109.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824618356557, Press = 1.40871448173509 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15310.47 -15310.47 -15470.163 -15470.163 308.93855 308.93855 59436.436 59436.436 358.30506 358.30506 57000 -15313.43 -15313.43 -15475.043 -15475.043 312.65067 312.65067 59476.777 59476.777 -1368.6138 -1368.6138 Loop time of 13.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 6.430 ns/day, 3.733 hours/ns, 74.421 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24383 | 0.24383 | 0.24383 | 0.0 | 1.81 Other | | 0.0198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438290 ave 438290 max 438290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438290 Ave neighs/atom = 109.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837262254964, Press = 2.64626669631086 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15313.43 -15313.43 -15475.043 -15475.043 312.65067 312.65067 59476.777 59476.777 -1368.6138 -1368.6138 58000 -15310.092 -15310.092 -15471.964 -15471.964 313.15208 313.15208 59445.305 59445.305 -78.409498 -78.409498 Loop time of 13.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 6.195 ns/day, 3.874 hours/ns, 71.699 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22527 | 0.22527 | 0.22527 | 0.0 | 1.62 Other | | 0.01984 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437396 ave 437396 max 437396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437396 Ave neighs/atom = 109.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850985364321, Press = 1.88804917445694 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15310.092 -15310.092 -15471.964 -15471.964 313.15208 313.15208 59445.305 59445.305 -78.409498 -78.409498 59000 -15312.967 -15312.967 -15474.001 -15474.001 311.53094 311.53094 59451.358 59451.358 -525.64597 -525.64597 Loop time of 13.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 6.344 ns/day, 3.783 hours/ns, 73.430 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.278 | 13.278 | 13.278 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059668 | 0.059668 | 0.059668 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25393 | 0.25393 | 0.25393 | 0.0 | 1.86 Other | | 0.02647 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438098 ave 438098 max 438098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438098 Ave neighs/atom = 109.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849448569441, Press = 1.33132042567961 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15312.967 -15312.967 -15474.001 -15474.001 311.53094 311.53094 59451.358 59451.358 -525.64597 -525.64597 60000 -15311.489 -15311.489 -15473.101 -15473.101 312.6487 312.6487 59500.278 59500.278 -1933.4963 -1933.4963 Loop time of 14.2136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.079 ns/day, 3.948 hours/ns, 70.355 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.849 | 13.849 | 13.849 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 2.00 Other | | 0.03969 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437942 ave 437942 max 437942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437942 Ave neighs/atom = 109.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840024570119, Press = 0.777530592341415 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15311.489 -15311.489 -15473.101 -15473.101 312.6487 312.6487 59500.278 59500.278 -1933.4963 -1933.4963 61000 -15317.411 -15317.411 -15476.937 -15476.937 308.61461 308.61461 59497.002 59497.002 -2213.2897 -2213.2897 Loop time of 15.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 5.495 ns/day, 4.368 hours/ns, 63.597 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.34 | 15.34 | 15.34 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059932 | 0.059932 | 0.059932 | 0.0 | 0.38 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 1.94 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436458 ave 436458 max 436458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436458 Ave neighs/atom = 109.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810749738141, Press = 0.656469268704984 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15317.411 -15317.411 -15476.937 -15476.937 308.61461 308.61461 59497.002 59497.002 -2213.2897 -2213.2897 62000 -15312.343 -15312.343 -15472.268 -15472.268 309.38519 309.38519 59448.985 59448.985 -274.58754 -274.58754 Loop time of 11.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.110 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20527 | 0.20527 | 0.20527 | 0.0 | 1.75 Other | | 0.03995 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436260 ave 436260 max 436260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436260 Ave neighs/atom = 109.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840539759868, Press = 1.02559712765197 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15312.343 -15312.343 -15472.268 -15472.268 309.38519 309.38519 59448.985 59448.985 -274.58754 -274.58754 63000 -15308.575 -15308.575 -15471.153 -15471.153 314.51881 314.51881 59463.055 59463.055 -555.67627 -555.67627 Loop time of 11.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.688 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 | 10.783 | 10.783 | 10.783 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18289 | 0.18289 | 0.18289 | 0.0 | 1.66 Other | | 0.02015 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438098 ave 438098 max 438098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438098 Ave neighs/atom = 109.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853008917987, Press = 1.40167789215838 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15308.575 -15308.575 -15471.153 -15471.153 314.51881 314.51881 59463.055 59463.055 -555.67627 -555.67627 64000 -15313.024 -15313.024 -15475.963 -15475.963 315.21817 315.21817 59455.013 59455.013 -746.53063 -746.53063 Loop time of 11.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.607 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20477 | 0.20477 | 0.20477 | 0.0 | 1.79 Other | | 0.02012 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437286 ave 437286 max 437286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437286 Ave neighs/atom = 109.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87967132418, Press = 1.52348314959212 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15313.024 -15313.024 -15475.963 -15475.963 315.21817 315.21817 59455.013 59455.013 -746.53063 -746.53063 65000 -15309.954 -15309.954 -15474.677 -15474.677 318.66672 318.66672 59424.363 59424.363 428.54433 428.54433 Loop time of 10.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.110 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 | 10.723 | 10.723 | 10.723 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0402 | 0.0402 | 0.0402 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19242 | 0.19242 | 0.19242 | 0.0 | 1.75 Other | | 0.01991 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437772 ave 437772 max 437772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437772 Ave neighs/atom = 109.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890937102983, Press = 1.07655358500994 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15309.954 -15309.954 -15474.677 -15474.677 318.66672 318.66672 59424.363 59424.363 428.54433 428.54433 66000 -15313.851 -15313.851 -15473.08 -15473.08 308.03887 308.03887 59463.923 59463.923 -866.5561 -866.5561 Loop time of 10.5184 on 1 procs for 1000 steps with 4000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.072 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080703 | 0.080703 | 0.080703 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 1.57 Other | | 0.02019 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438942 ave 438942 max 438942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438942 Ave neighs/atom = 109.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874622116619, Press = 0.801988334861852 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15313.851 -15313.851 -15473.08 -15473.08 308.03887 308.03887 59463.923 59463.923 -866.5561 -866.5561 67000 -15311.198 -15311.198 -15474.933 -15474.933 316.75618 316.75618 59484 59484 -1540.731 -1540.731 Loop time of 10.86 on 1 procs for 1000 steps with 4000 atoms Performance: 7.956 ns/day, 3.017 hours/ns, 92.081 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 | 10.576 | 10.576 | 10.576 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22315 | 0.22315 | 0.22315 | 0.0 | 2.05 Other | | 0.01983 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437496 ave 437496 max 437496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437496 Ave neighs/atom = 109.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855178789736, Press = 0.452041979038963 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15311.198 -15311.198 -15474.933 -15474.933 316.75618 316.75618 59484 59484 -1540.731 -1540.731 68000 -15315.783 -15315.783 -15473.716 -15473.716 305.53374 305.53374 59413.724 59413.724 764.0669 764.0669 Loop time of 10.5532 on 1 procs for 1000 steps with 4000 atoms Performance: 8.187 ns/day, 2.931 hours/ns, 94.758 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.288 | 10.288 | 10.288 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18507 | 0.18507 | 0.18507 | 0.0 | 1.75 Other | | 0.02013 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437110 ave 437110 max 437110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437110 Ave neighs/atom = 109.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859609016034, Press = 0.466529101867393 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15315.783 -15315.783 -15473.716 -15473.716 305.53374 305.53374 59413.724 59413.724 764.0669 764.0669 69000 -15307.676 -15307.676 -15472.37 -15472.37 318.61041 318.61041 59409.792 59409.792 1090.6954 1090.6954 Loop time of 9.92104 on 1 procs for 1000 steps with 4000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.796 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6541 | 9.6541 | 9.6541 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 0.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 1.87 Other | | 0.04023 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438916 ave 438916 max 438916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438916 Ave neighs/atom = 109.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871705574294, Press = 0.261510863754695 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15307.676 -15307.676 -15472.37 -15472.37 318.61041 318.61041 59409.792 59409.792 1090.6954 1090.6954 70000 -15312.828 -15312.828 -15473.978 -15473.978 311.75563 311.75563 59357.622 59357.622 2571.3063 2571.3063 Loop time of 10.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 8.368 ns/day, 2.868 hours/ns, 96.849 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.02 | 10.02 | 10.02 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040944 | 0.040944 | 0.040944 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24453 | 0.24453 | 0.24453 | 0.0 | 2.37 Other | | 0.02028 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438952 ave 438952 max 438952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438952 Ave neighs/atom = 109.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887075790433, Press = 0.896623747975094 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15312.828 -15312.828 -15473.978 -15473.978 311.75563 311.75563 59357.622 59357.622 2571.3063 2571.3063 71000 -15311.168 -15311.168 -15473.325 -15473.325 313.70398 313.70398 59396.95 59396.95 1321.5743 1321.5743 Loop time of 10.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 8.611 ns/day, 2.787 hours/ns, 99.662 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7679 | 9.7679 | 9.7679 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18494 | 0.18494 | 0.18494 | 0.0 | 1.84 Other | | 0.02004 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440358 ave 440358 max 440358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440358 Ave neighs/atom = 110.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898246412986, Press = 0.886026730421136 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15311.168 -15311.168 -15473.325 -15473.325 313.70398 313.70398 59396.95 59396.95 1321.5743 1321.5743 72000 -15316.394 -15316.394 -15475.096 -15475.096 307.01874 307.01874 59424.498 59424.498 213.90617 213.90617 Loop time of 10.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 8.159 ns/day, 2.942 hours/ns, 94.430 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040874 | 0.040874 | 0.040874 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21453 | 0.21453 | 0.21453 | 0.0 | 2.03 Other | | 0.04118 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439136 ave 439136 max 439136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439136 Ave neighs/atom = 109.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897832614837, Press = 0.795843931689271 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15316.394 -15316.394 -15475.096 -15475.096 307.01874 307.01874 59424.498 59424.498 213.90617 213.90617 73000 -15311.265 -15311.265 -15473.61 -15473.61 314.06795 314.06795 59430.276 59430.276 274.86826 274.86826 Loop time of 10.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 8.001 ns/day, 3.000 hours/ns, 92.599 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.37 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 1.52 Other | | 0.04061 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438372 ave 438372 max 438372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438372 Ave neighs/atom = 109.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888928835667, Press = 1.06200379770413 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15311.265 -15311.265 -15473.61 -15473.61 314.06795 314.06795 59430.276 59430.276 274.86826 274.86826 74000 -15309.441 -15309.441 -15472.12 -15472.12 314.71223 314.71223 59417.104 59417.104 887.29134 887.29134 Loop time of 9.83803 on 1 procs for 1000 steps with 4000 atoms Performance: 8.782 ns/day, 2.733 hours/ns, 101.646 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5706 | 9.5706 | 9.5706 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041408 | 0.041408 | 0.041408 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 2.09 Other | | 0.02024 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438056 ave 438056 max 438056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438056 Ave neighs/atom = 109.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90402672827, Press = 1.2842514386113 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15309.441 -15309.441 -15472.12 -15472.12 314.71223 314.71223 59417.104 59417.104 887.29134 887.29134 75000 -15311.68 -15311.68 -15473.219 -15473.219 312.5066 312.5066 59371.112 59371.112 2231.1853 2231.1853 Loop time of 13.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 6.188 ns/day, 3.878 hours/ns, 71.621 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080262 | 0.080262 | 0.080262 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 1.75 Other | | 0.02024 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438694 ave 438694 max 438694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438694 Ave neighs/atom = 109.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928263971329, Press = 0.96957781718254 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15311.68 -15311.68 -15473.219 -15473.219 312.5066 312.5066 59371.112 59371.112 2231.1853 2231.1853 76000 -15312.541 -15312.541 -15474.366 -15474.366 313.06214 313.06214 59390.484 59390.484 1456.1517 1456.1517 Loop time of 12.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 6.907 ns/day, 3.475 hours/ns, 79.940 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.245 | 12.245 | 12.245 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039705 | 0.039705 | 0.039705 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20491 | 0.20491 | 0.20491 | 0.0 | 1.64 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440022 ave 440022 max 440022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440022 Ave neighs/atom = 110.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902299450608, Press = 0.995728122054059 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15312.541 -15312.541 -15474.366 -15474.366 313.06214 313.06214 59390.484 59390.484 1456.1517 1456.1517 77000 -15313.956 -15313.956 -15476.808 -15476.808 315.04828 315.04828 59423.55 59423.55 162.9254 162.9254 Loop time of 17.9087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.839 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.352 | 17.352 | 17.352 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 2.15 Other | | 0.0507 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439578 ave 439578 max 439578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439578 Ave neighs/atom = 109.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90573889276, Press = 0.345247248681417 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15313.956 -15313.956 -15476.808 -15476.808 315.04828 315.04828 59423.55 59423.55 162.9254 162.9254 78000 -15316.864 -15316.864 -15478.667 -15478.667 313.01782 313.01782 59406.898 59406.898 506.95003 506.95003 Loop time of 19.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.529 hours/ns, 50.236 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.339 | 19.339 | 19.339 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060098 | 0.060098 | 0.060098 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40657 | 0.40657 | 0.40657 | 0.0 | 2.04 Other | | 0.1001 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438614 ave 438614 max 438614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438614 Ave neighs/atom = 109.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871595517888, Press = 0.796059635430305 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15316.864 -15316.864 -15478.667 -15478.667 313.01782 313.01782 59406.898 59406.898 506.95003 506.95003 79000 -15311.346 -15311.346 -15475.308 -15475.308 317.19587 317.19587 59404.367 59404.367 932.954 932.954 Loop time of 20.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.767 hours/ns, 48.165 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 | 20.281 | 20.281 | 20.281 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099627 | 0.099627 | 0.099627 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30604 | 0.30604 | 0.30604 | 0.0 | 1.47 Other | | 0.07486 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438598 ave 438598 max 438598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438598 Ave neighs/atom = 109.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874224027651, Press = 0.710708647182246 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15311.346 -15311.346 -15475.308 -15475.308 317.19587 317.19587 59404.367 59404.367 932.954 932.954 80000 -15310.447 -15310.447 -15473.79 -15473.79 315.99759 315.99759 59426.299 59426.299 427.33137 427.33137 Loop time of 19.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.025 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43706 | 0.43706 | 0.43706 | 0.0 | 2.19 Other | | 0.04005 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439232 ave 439232 max 439232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439232 Ave neighs/atom = 109.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856756712831, Press = 0.480697660705651 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15310.447 -15310.447 -15473.79 -15473.79 315.99759 315.99759 59426.299 59426.299 427.33137 427.33137 81000 -15315.099 -15315.099 -15477.765 -15477.765 314.6883 314.6883 59406.219 59406.219 613.57931 613.57931 Loop time of 19.2456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.960 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27678 | 0.27678 | 0.27678 | 0.0 | 1.44 Other | | 0.06009 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438392 ave 438392 max 438392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438392 Ave neighs/atom = 109.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841158994262, Press = 0.699214216067803 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15315.099 -15315.099 -15477.765 -15477.765 314.6883 314.6883 59406.219 59406.219 613.57931 613.57931 82000 -15310.508 -15310.508 -15473.984 -15473.984 316.2538 316.2538 59413.836 59413.836 845.86636 845.86636 Loop time of 20.421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.969 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079852 | 0.079852 | 0.079852 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42655 | 0.42655 | 0.42655 | 0.0 | 2.09 Other | | 0.03998 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438620 ave 438620 max 438620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438620 Ave neighs/atom = 109.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829653522832, Press = 0.607293477934344 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15310.508 -15310.508 -15473.984 -15473.984 316.2538 316.2538 59413.836 59413.836 845.86636 845.86636 83000 -15316.118 -15316.118 -15478.58 -15478.58 314.29361 314.29361 59406.969 59406.969 635.40893 635.40893 Loop time of 20.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.688 hours/ns, 48.837 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099711 | 0.099711 | 0.099711 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36912 | 0.36912 | 0.36912 | 0.0 | 1.80 Other | | 0.05051 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438536 ave 438536 max 438536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438536 Ave neighs/atom = 109.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820393331711, Press = 0.759916024404623 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15316.118 -15316.118 -15478.58 -15478.58 314.29361 314.29361 59406.969 59406.969 635.40893 635.40893 84000 -15314.834 -15314.834 -15473.592 -15473.592 307.1292 307.1292 59417.071 59417.071 634.93532 634.93532 Loop time of 21.3517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.931 hours/ns, 46.835 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 | 20.806 | 20.806 | 20.806 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079111 | 0.079111 | 0.079111 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.427 | 0.427 | 0.427 | 0.0 | 2.00 Other | | 0.03991 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439128 ave 439128 max 439128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439128 Ave neighs/atom = 109.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824403055927, Press = 0.60179190638152 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15314.834 -15314.834 -15473.592 -15473.592 307.1292 307.1292 59417.071 59417.071 634.93532 634.93532 85000 -15307.566 -15307.566 -15470.969 -15470.969 316.11424 316.11424 59442.046 59442.046 154.7372 154.7372 Loop time of 20.7953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.088 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 | 20.35 | 20.35 | 20.35 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039569 | 0.039569 | 0.039569 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.76 Other | | 0.04016 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438728 ave 438728 max 438728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438728 Ave neighs/atom = 109.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839802656834, Press = 0.498061622077736 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15307.566 -15307.566 -15470.969 -15470.969 316.11424 316.11424 59442.046 59442.046 154.7372 154.7372 86000 -15314.939 -15314.939 -15475.659 -15475.659 310.92431 310.92431 59470.495 59470.495 -1249.0586 -1249.0586 Loop time of 20.6372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 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 | 20.213 | 20.213 | 20.213 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099614 | 0.099614 | 0.099614 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30499 | 0.30499 | 0.30499 | 0.0 | 1.48 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438194 ave 438194 max 438194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438194 Ave neighs/atom = 109.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866370350063, Press = 0.568126761236436 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15314.939 -15314.939 -15475.659 -15475.659 310.92431 310.92431 59470.495 59470.495 -1249.0586 -1249.0586 87000 -15312.223 -15312.223 -15473.141 -15473.141 311.30793 311.30793 59478.419 59478.419 -1309.8541 -1309.8541 Loop time of 20.07 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.826 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 | 19.65 | 19.65 | 19.65 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05922 | 0.05922 | 0.05922 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30554 | 0.30554 | 0.30554 | 0.0 | 1.52 Other | | 0.05507 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437040 ave 437040 max 437040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437040 Ave neighs/atom = 109.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872414838918, Press = 0.564179551359787 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15312.223 -15312.223 -15473.141 -15473.141 311.30793 311.30793 59478.419 59478.419 -1309.8541 -1309.8541 88000 -15314.013 -15314.013 -15477.06 -15477.06 315.42489 315.42489 59487.387 59487.387 -1894.8804 -1894.8804 Loop time of 20.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.141 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.773 | 19.773 | 19.773 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17995 | 0.17995 | 0.17995 | 0.0 | 0.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37671 | 0.37671 | 0.37671 | 0.0 | 1.85 Other | | 0.01979 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437336 ave 437336 max 437336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437336 Ave neighs/atom = 109.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877949889786, Press = 0.684759778894882 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15314.013 -15314.013 -15477.06 -15477.06 315.42489 315.42489 59487.387 59487.387 -1894.8804 -1894.8804 89000 -15310.637 -15310.637 -15472.442 -15472.442 313.02151 313.02151 59476.089 59476.089 -1098.1706 -1098.1706 Loop time of 20.1011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.748 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 | 19.634 | 19.634 | 19.634 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039854 | 0.039854 | 0.039854 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38762 | 0.38762 | 0.38762 | 0.0 | 1.93 Other | | 0.04005 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436542 ave 436542 max 436542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436542 Ave neighs/atom = 109.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895087732298, Press = 0.558857540560473 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15310.637 -15310.637 -15472.442 -15472.442 313.02151 313.02151 59476.089 59476.089 -1098.1706 -1098.1706 90000 -15310.071 -15310.071 -15472.989 -15472.989 315.1745 315.1745 59429.789 59429.789 305.9881 305.9881 Loop time of 18.2117 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.910 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.809 | 17.809 | 17.809 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28146 | 0.28146 | 0.28146 | 0.0 | 1.55 Other | | 0.02007 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437284 ave 437284 max 437284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437284 Ave neighs/atom = 109.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923594698892, Press = 0.71884030317572 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15310.071 -15310.071 -15472.989 -15472.989 315.1745 315.1745 59429.789 59429.789 305.9881 305.9881 91000 -15313.605 -15313.605 -15472.374 -15472.374 307.1496 307.1496 59413.127 59413.127 847.17557 847.17557 Loop time of 18.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.408 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.54 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34525 | 0.34525 | 0.34525 | 0.0 | 1.84 Other | | 0.06003 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438578 ave 438578 max 438578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438578 Ave neighs/atom = 109.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924614468086, Press = 1.04254167892895 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15313.605 -15313.605 -15472.374 -15472.374 307.1496 307.1496 59413.127 59413.127 847.17557 847.17557 92000 -15308.993 -15308.993 -15472.257 -15472.257 315.84683 315.84683 59453.841 59453.841 -357.63394 -357.63394 Loop time of 19.1888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.114 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059548 | 0.059548 | 0.059548 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3453 | 0.3453 | 0.3453 | 0.0 | 1.80 Other | | 0.05988 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439326 ave 439326 max 439326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439326 Ave neighs/atom = 109.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946627484551, Press = 0.952205290869259 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -15308.993 -15308.993 -15472.257 -15472.257 315.84683 315.84683 59453.841 59453.841 -357.63394 -357.63394 93000 -15321.737 -15321.737 -15479.036 -15479.036 304.30523 304.30523 59442.953 59442.953 -785.29843 -785.29843 Loop time of 18.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.263 hours/ns, 52.775 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3777 | 0.3777 | 0.3777 | 0.0 | 1.99 Other | | 0.04028 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437932 ave 437932 max 437932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437932 Ave neighs/atom = 109.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935675221911, Press = 1.1329979242933 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -15321.737 -15321.737 -15479.036 -15479.036 304.30523 304.30523 59442.953 59442.953 -785.29843 -785.29843 94000 -15309.569 -15309.569 -15471.721 -15471.721 313.69475 313.69475 59430.567 59430.567 450.20536 450.20536 Loop time of 19.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.209 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17985 | 0.17985 | 0.17985 | 0.0 | 0.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48922 | 0.48922 | 0.48922 | 0.0 | 2.55 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437890 ave 437890 max 437890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437890 Ave neighs/atom = 109.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923909056942, Press = 1.0259227309602 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -15309.569 -15309.569 -15471.721 -15471.721 313.69475 313.69475 59430.567 59430.567 450.20536 450.20536 95000 -15313.787 -15313.787 -15474.166 -15474.166 310.26474 310.26474 59431.204 59431.204 240.16484 240.16484 Loop time of 19.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.285 hours/ns, 52.564 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19957 | 0.19957 | 0.19957 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43501 | 0.43501 | 0.43501 | 0.0 | 2.29 Other | | 0.0599 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438446 ave 438446 max 438446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438446 Ave neighs/atom = 109.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910678471725, Press = 0.996123887609551 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -15313.787 -15313.787 -15474.166 -15474.166 310.26474 310.26474 59431.204 59431.204 240.16484 240.16484 96000 -15307.906 -15307.906 -15475.967 -15475.967 325.12579 325.12579 59435.086 59435.086 43.969558 43.969558 Loop time of 17.5946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.836 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099583 | 0.099583 | 0.099583 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.286 | 0.286 | 0.286 | 0.0 | 1.63 Other | | 0.08013 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438344 ave 438344 max 438344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438344 Ave neighs/atom = 109.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898220729316, Press = 0.635775073208927 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -15307.906 -15307.906 -15475.967 -15475.967 325.12579 325.12579 59435.086 59435.086 43.969558 43.969558 97000 -15315.366 -15315.366 -15473.776 -15473.776 306.45609 306.45609 59441.961 59441.961 -180.1562 -180.1562 Loop time of 18.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.682 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059721 | 0.059721 | 0.059721 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40571 | 0.40571 | 0.40571 | 0.0 | 2.14 Other | | 0.03986 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438386 ave 438386 max 438386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438386 Ave neighs/atom = 109.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910042704501, Press = 0.475221611403969 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -15315.366 -15315.366 -15473.776 -15473.776 306.45609 306.45609 59441.961 59441.961 -180.1562 -180.1562 98000 -15310.414 -15310.414 -15467.881 -15467.881 304.63202 304.63202 59470.3 59470.3 -598.34436 -598.34436 Loop time of 17.5488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.984 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089355 | 0.089355 | 0.089355 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40481 | 0.40481 | 0.40481 | 0.0 | 2.31 Other | | 0.04008 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437786 ave 437786 max 437786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437786 Ave neighs/atom = 109.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916494442734, Press = 0.315769255112106 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -15310.414 -15310.414 -15467.881 -15467.881 304.63202 304.63202 59470.3 59470.3 -598.34436 -598.34436 99000 -15319.682 -15319.682 -15479.582 -15479.582 309.33877 309.33877 59413.448 59413.448 228.92374 228.92374 Loop time of 18.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.120 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3265 | 0.3265 | 0.3265 | 0.0 | 1.80 Other | | 0.03983 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437352 ave 437352 max 437352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437352 Ave neighs/atom = 109.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910089760825, Press = 0.393812804631693 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -15319.682 -15319.682 -15479.582 -15479.582 309.33877 309.33877 59413.448 59413.448 228.92374 228.92374 100000 -15313.779 -15313.779 -15475.376 -15475.376 312.61968 312.61968 59431.692 59431.692 65.351959 65.351959 Loop time of 17.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.585 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057187 | 0.057187 | 0.057187 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43599 | 0.43599 | 0.43599 | 0.0 | 2.42 Other | | 0.07991 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439060 ave 439060 max 439060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439060 Ave neighs/atom = 109.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896355132345, Press = 0.278671240003274 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -15313.779 -15313.779 -15475.376 -15475.376 312.61968 312.61968 59431.692 59431.692 65.351959 65.351959 101000 -15307.73 -15307.73 -15470.948 -15470.948 315.7565 315.7565 59423.51 59423.51 773.52669 773.52669 Loop time of 18.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.643 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.875 | 17.875 | 17.875 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079592 | 0.079592 | 0.079592 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30594 | 0.30594 | 0.30594 | 0.0 | 1.67 Other | | 0.03969 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438304 ave 438304 max 438304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438304 Ave neighs/atom = 109.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910401883326, Press = 0.304502336493781 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -15307.73 -15307.73 -15470.948 -15470.948 315.7565 315.7565 59423.51 59423.51 773.52669 773.52669 102000 -15313.257 -15313.257 -15474.033 -15474.033 311.03189 311.03189 59422.749 59422.749 493.3146 493.3146 Loop time of 17.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.733 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.19 | 17.19 | 17.19 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35868 | 0.35868 | 0.35868 | 0.0 | 2.03 Other | | 0.03851 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438412 ave 438412 max 438412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438412 Ave neighs/atom = 109.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928644318963, Press = 0.576970154755507 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -15313.257 -15313.257 -15474.033 -15474.033 311.03189 311.03189 59422.749 59422.749 493.3146 493.3146 103000 -15305.716 -15305.716 -15471.597 -15471.597 320.90717 320.90717 59433.522 59433.522 452.91905 452.91905 Loop time of 15.666 on 1 procs for 1000 steps with 4000 atoms Performance: 5.515 ns/day, 4.352 hours/ns, 63.833 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32378 | 0.32378 | 0.32378 | 0.0 | 2.07 Other | | 0.0395 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438520 ave 438520 max 438520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438520 Ave neighs/atom = 109.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946480610726, Press = 0.381334654596131 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -15305.716 -15305.716 -15471.597 -15471.597 320.90717 320.90717 59433.522 59433.522 452.91905 452.91905 104000 -15314.035 -15314.035 -15476.295 -15476.295 313.9016 313.9016 59399.684 59399.684 1016.1296 1016.1296 Loop time of 16.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.104 ns/day, 4.702 hours/ns, 59.073 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.483 | 16.483 | 16.483 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.69 Other | | 0.03989 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438510 ave 438510 max 438510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438510 Ave neighs/atom = 109.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963229202626, Press = 0.610619414638319 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -15314.035 -15314.035 -15476.295 -15476.295 313.9016 313.9016 59399.684 59399.684 1016.1296 1016.1296 105000 -15313.621 -15313.621 -15474.285 -15474.285 310.81509 310.81509 59384.029 59384.029 1601.2568 1601.2568 Loop time of 16.648 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.067 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.274 | 16.274 | 16.274 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07938 | 0.07938 | 0.07938 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.255 | 0.255 | 0.255 | 0.0 | 1.53 Other | | 0.03975 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439454 ave 439454 max 439454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439454 Ave neighs/atom = 109.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969075838072, Press = 0.518986454404641 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -15313.621 -15313.621 -15474.285 -15474.285 310.81509 310.81509 59384.029 59384.029 1601.2568 1601.2568 106000 -15313.144 -15313.144 -15474.857 -15474.857 312.84458 312.84458 59388.234 59388.234 1413.419 1413.419 Loop time of 16.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.024 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.518 | 16.518 | 16.518 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099904 | 0.099904 | 0.099904 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28456 | 0.28456 | 0.28456 | 0.0 | 1.68 Other | | 0.03998 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439664 ave 439664 max 439664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439664 Ave neighs/atom = 109.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957070009624, Press = 0.957680884101296 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -15313.144 -15313.144 -15474.857 -15474.857 312.84458 312.84458 59388.234 59388.234 1413.419 1413.419 107000 -15312.523 -15312.523 -15476.255 -15476.255 316.74979 316.74979 59396.937 59396.937 1175.2012 1175.2012 Loop time of 16.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 5.088 ns/day, 4.717 hours/ns, 58.883 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.559 | 16.559 | 16.559 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059515 | 0.059515 | 0.059515 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34432 | 0.34432 | 0.34432 | 0.0 | 2.03 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439608 ave 439608 max 439608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439608 Ave neighs/atom = 109.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969148356735, Press = 0.540955475713632 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -15312.523 -15312.523 -15476.255 -15476.255 316.74979 316.74979 59396.937 59396.937 1175.2012 1175.2012 108000 -15316.996 -15316.996 -15477.034 -15477.034 309.60362 309.60362 59407.304 59407.304 635.67881 635.67881 Loop time of 15.5055 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.493 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2669 | 0.2669 | 0.2669 | 0.0 | 1.72 Other | | 0.01994 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439484 ave 439484 max 439484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439484 Ave neighs/atom = 109.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969024404193, Press = 0.509043056504728 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -15316.996 -15316.996 -15477.034 -15477.034 309.60362 309.60362 59407.304 59407.304 635.67881 635.67881 109000 -15309.861 -15309.861 -15476.005 -15476.005 321.41671 321.41671 59395.369 59395.369 1169.534 1169.534 Loop time of 14.082 on 1 procs for 1000 steps with 4000 atoms Performance: 6.136 ns/day, 3.912 hours/ns, 71.013 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05986 | 0.05986 | 0.05986 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.20454 | 0.20454 | 0.20454 | 0.0 | 1.45 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439124 ave 439124 max 439124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439124 Ave neighs/atom = 109.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957947486227, Press = 0.392738672430336 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -15309.861 -15309.861 -15476.005 -15476.005 321.41671 321.41671 59395.369 59395.369 1169.534 1169.534 110000 -15309.09 -15309.09 -15474.768 -15474.768 320.51522 320.51522 59407.977 59407.977 873.05176 873.05176 Loop time of 14.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 5.916 ns/day, 4.056 hours/ns, 68.477 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.297 | 14.297 | 14.297 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059743 | 0.059743 | 0.059743 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22671 | 0.22671 | 0.22671 | 0.0 | 1.55 Other | | 0.0202 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438870 ave 438870 max 438870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438870 Ave neighs/atom = 109.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958570592201, Press = 0.529810363870468 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -15309.09 -15309.09 -15474.768 -15474.768 320.51522 320.51522 59407.977 59407.977 873.05176 873.05176 111000 -15312.602 -15312.602 -15472.255 -15472.255 308.85813 308.85813 59401.775 59401.775 1265.0459 1265.0459 Loop time of 13.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.256 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.524 | 13.524 | 13.524 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059839 | 0.059839 | 0.059839 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23579 | 0.23579 | 0.23579 | 0.0 | 1.70 Other | | 0.01995 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438974 ave 438974 max 438974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438974 Ave neighs/atom = 109.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963191686804, Press = 0.685883378672285 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -15312.602 -15312.602 -15472.255 -15472.255 308.85813 308.85813 59401.775 59401.775 1265.0459 1265.0459 112000 -15317.895 -15317.895 -15474.878 -15474.878 303.69323 303.69323 59441.754 59441.754 -311.88682 -311.88682 Loop time of 15.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 5.475 ns/day, 4.383 hours/ns, 63.373 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.396 | 15.396 | 15.396 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039283 | 0.039283 | 0.039283 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32434 | 0.32434 | 0.32434 | 0.0 | 2.06 Other | | 0.01993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438934 ave 438934 max 438934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438934 Ave neighs/atom = 109.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96036498244, Press = 0.809143630270495 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -15317.895 -15317.895 -15474.878 -15474.878 303.69323 303.69323 59441.754 59441.754 -311.88682 -311.88682 113000 -15311.334 -15311.334 -15473.176 -15473.176 313.09538 313.09538 59470.417 59470.417 -968.91391 -968.91391 Loop time of 13.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.457 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080161 | 0.080161 | 0.080161 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 1.85 Other | | 0.02007 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438416 ave 438416 max 438416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438416 Ave neighs/atom = 109.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940841851676, Press = 0.767348038216515 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -15311.334 -15311.334 -15473.176 -15473.176 313.09538 313.09538 59470.417 59470.417 -968.91391 -968.91391 114000 -15314.651 -15314.651 -15477.353 -15477.353 314.75805 314.75805 59436.631 59436.631 -245.89589 -245.89589 Loop time of 13.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 6.553 ns/day, 3.662 hours/ns, 75.850 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03937 | 0.03937 | 0.03937 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24359 | 0.24359 | 0.24359 | 0.0 | 1.85 Other | | 0.01968 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437114 ave 437114 max 437114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437114 Ave neighs/atom = 109.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93448420287, Press = 0.624583474072783 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -15314.651 -15314.651 -15477.353 -15477.353 314.75805 314.75805 59436.631 59436.631 -245.89589 -245.89589 115000 -15312.54 -15312.54 -15473.498 -15473.498 311.38281 311.38281 59423.142 59423.142 521.29845 521.29845 Loop time of 14.4476 on 1 procs for 1000 steps with 4000 atoms Performance: 5.980 ns/day, 4.013 hours/ns, 69.216 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.1 | 14.1 | 14.1 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059919 | 0.059919 | 0.059919 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26786 | 0.26786 | 0.26786 | 0.0 | 1.85 Other | | 0.02003 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438384 ave 438384 max 438384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438384 Ave neighs/atom = 109.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920023586637, Press = 0.47299697469203 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -15312.54 -15312.54 -15473.498 -15473.498 311.38281 311.38281 59423.142 59423.142 521.29845 521.29845 116000 -15312.982 -15312.982 -15477.488 -15477.488 318.24782 318.24782 59413.772 59413.772 508.02308 508.02308 Loop time of 12.6115 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.293 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 | 12.275 | 12.275 | 12.275 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050218 | 0.050218 | 0.050218 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26589 | 0.26589 | 0.26589 | 0.0 | 2.11 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438666 ave 438666 max 438666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438666 Ave neighs/atom = 109.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915825142392, Press = 0.533182878211204 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -15312.982 -15312.982 -15477.488 -15477.488 318.24782 318.24782 59413.772 59413.772 508.02308 508.02308 117000 -15311.896 -15311.896 -15475.288 -15475.288 316.09251 316.09251 59460.508 59460.508 -797.99359 -797.99359 Loop time of 12.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 7.040 ns/day, 3.409 hours/ns, 81.479 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05971 | 0.05971 | 0.05971 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24246 | 0.24246 | 0.24246 | 0.0 | 1.98 Other | | 0.01962 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438888 ave 438888 max 438888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438888 Ave neighs/atom = 109.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898001271629, Press = 0.20497665381399 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -15311.896 -15311.896 -15475.288 -15475.288 316.09251 316.09251 59460.508 59460.508 -797.99359 -797.99359 118000 -15315.662 -15315.662 -15476.082 -15476.082 310.3437 310.3437 59491.023 59491.023 -1849.4949 -1849.4949 Loop time of 12.945 on 1 procs for 1000 steps with 4000 atoms Performance: 6.674 ns/day, 3.596 hours/ns, 77.250 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.548 | 12.548 | 12.548 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092585 | 0.092585 | 0.092585 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26477 | 0.26477 | 0.26477 | 0.0 | 2.05 Other | | 0.03986 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437898 ave 437898 max 437898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437898 Ave neighs/atom = 109.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895817606349, Press = -0.0699474934396703 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -15315.662 -15315.662 -15476.082 -15476.082 310.3437 310.3437 59491.023 59491.023 -1849.4949 -1849.4949 119000 -15320.399 -15320.399 -15475.23 -15475.23 299.53221 299.53221 59474.227 59474.227 -1341.4937 -1341.4937 Loop time of 12.022 on 1 procs for 1000 steps with 4000 atoms Performance: 7.187 ns/day, 3.339 hours/ns, 83.181 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066504 | 0.066504 | 0.066504 | 0.0 | 0.55 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.31412 | 0.31412 | 0.31412 | 0.0 | 2.61 Other | | 0.04036 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436804 ave 436804 max 436804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436804 Ave neighs/atom = 109.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886515003608, Press = 0.267275717346081 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -15320.399 -15320.399 -15475.23 -15475.23 299.53221 299.53221 59474.227 59474.227 -1341.4937 -1341.4937 120000 -15311.639 -15311.639 -15473.213 -15473.213 312.57554 312.57554 59493.949 59493.949 -1699.3172 -1699.3172 Loop time of 11.3409 on 1 procs for 1000 steps with 4000 atoms Performance: 7.618 ns/day, 3.150 hours/ns, 88.176 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 | 11.016 | 11.016 | 11.016 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24438 | 0.24438 | 0.24438 | 0.0 | 2.15 Other | | 0.01996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437264 ave 437264 max 437264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437264 Ave neighs/atom = 109.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877565469242, Press = 0.204871753500794 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -15311.639 -15311.639 -15473.213 -15473.213 312.57554 312.57554 59493.949 59493.949 -1699.3172 -1699.3172 121000 -15314.348 -15314.348 -15477.33 -15477.33 315.30089 315.30089 59466.571 59466.571 -1128.6346 -1128.6346 Loop time of 11.7893 on 1 procs for 1000 steps with 4000 atoms Performance: 7.329 ns/day, 3.275 hours/ns, 84.823 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.51 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18608 | 0.18608 | 0.18608 | 0.0 | 1.58 Other | | 0.02121 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436338 ave 436338 max 436338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436338 Ave neighs/atom = 109.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884950654278, Press = 0.144193180118569 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -15314.348 -15314.348 -15477.33 -15477.33 315.30089 315.30089 59466.571 59466.571 -1128.6346 -1128.6346 122000 -15310.263 -15310.263 -15473.097 -15473.097 315.01465 315.01465 59463.901 59463.901 -763.16943 -763.16943 Loop time of 11.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.092 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2453 | 0.2453 | 0.2453 | 0.0 | 2.06 Other | | 0.01992 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437544 ave 437544 max 437544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437544 Ave neighs/atom = 109.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89940859495, Press = 0.173238227170761 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -15310.263 -15310.263 -15473.097 -15473.097 315.01465 315.01465 59463.901 59463.901 -763.16943 -763.16943 123000 -15313.463 -15313.463 -15473.758 -15473.758 310.10277 310.10277 59459.631 59459.631 -664.62312 -664.62312 Loop time of 11.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.498 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041457 | 0.041457 | 0.041457 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20666 | 0.20666 | 0.20666 | 0.0 | 1.73 Other | | 0.04052 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437558 ave 437558 max 437558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437558 Ave neighs/atom = 109.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902445116378, Press = 0.244240944689662 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -15313.463 -15313.463 -15473.758 -15473.758 310.10277 310.10277 59459.631 59459.631 -664.62312 -664.62312 124000 -15310.586 -15310.586 -15475.574 -15475.574 319.18224 319.18224 59439.708 59439.708 -132.6956 -132.6956 Loop time of 10.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 8.109 ns/day, 2.960 hours/ns, 93.858 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039538 | 0.039538 | 0.039538 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18361 | 0.18361 | 0.18361 | 0.0 | 1.72 Other | | 0.01974 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437826 ave 437826 max 437826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437826 Ave neighs/atom = 109.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900186750948, Press = 0.209990001923972 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -15310.586 -15310.586 -15475.574 -15475.574 319.18224 319.18224 59439.708 59439.708 -132.6956 -132.6956 125000 -15311.701 -15311.701 -15474.644 -15474.644 315.22268 315.22268 59424.641 59424.641 405.24198 405.24198 Loop time of 11.9799 on 1 procs for 1000 steps with 4000 atoms Performance: 7.212 ns/day, 3.328 hours/ns, 83.473 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.673 | 11.673 | 11.673 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 2.06 Other | | 0.02011 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437992 ave 437992 max 437992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437992 Ave neighs/atom = 109.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897850341925, Press = -0.0241656530933216 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -15311.701 -15311.701 -15474.644 -15474.644 315.22268 315.22268 59424.641 59424.641 405.24198 405.24198 126000 -15313.564 -15313.564 -15474.025 -15474.025 310.42254 310.42254 59454.698 59454.698 -532.45683 -532.45683 Loop time of 10.873 on 1 procs for 1000 steps with 4000 atoms Performance: 7.946 ns/day, 3.020 hours/ns, 91.971 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060118 | 0.060118 | 0.060118 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19816 | 0.19816 | 0.19816 | 0.0 | 1.82 Other | | 0.02016 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438460 ave 438460 max 438460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438460 Ave neighs/atom = 109.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885975074536, Press = -0.0342206706982182 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -15313.564 -15313.564 -15474.025 -15474.025 310.42254 310.42254 59454.698 59454.698 -532.45683 -532.45683 127000 -15313.436 -15313.436 -15476.468 -15476.468 315.3968 315.3968 59451.4 59451.4 -684.2322 -684.2322 Loop time of 12.0284 on 1 procs for 1000 steps with 4000 atoms Performance: 7.183 ns/day, 3.341 hours/ns, 83.136 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.682 | 11.682 | 11.682 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060186 | 0.060186 | 0.060186 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24624 | 0.24624 | 0.24624 | 0.0 | 2.05 Other | | 0.0403 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437866 ave 437866 max 437866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437866 Ave neighs/atom = 109.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893095456357, Press = 0.0855843357293617 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -15313.436 -15313.436 -15476.468 -15476.468 315.3968 315.3968 59451.4 59451.4 -684.2322 -684.2322 128000 -15308.571 -15308.571 -15471.856 -15471.856 315.88472 315.88472 59439.361 59439.361 174.72582 174.72582 Loop time of 13.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 6.507 ns/day, 3.689 hours/ns, 75.309 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 | 12.914 | 12.914 | 12.914 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 0.45 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28419 | 0.28419 | 0.28419 | 0.0 | 2.14 Other | | 0.02001 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437774 ave 437774 max 437774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437774 Ave neighs/atom = 109.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896853112903, Press = 0.216953658531135 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -15308.571 -15308.571 -15471.856 -15471.856 315.88472 315.88472 59439.361 59439.361 174.72582 174.72582 129000 -15310.443 -15310.443 -15476.637 -15476.637 321.51424 321.51424 59437.31 59437.31 -210.32448 -210.32448 Loop time of 11.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.994 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 | 10.892 | 10.892 | 10.892 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079969 | 0.079969 | 0.079969 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24485 | 0.24485 | 0.24485 | 0.0 | 2.18 Other | | 0.01987 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438066 ave 438066 max 438066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438066 Ave neighs/atom = 109.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885589082243, Press = 0.145870658880622 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -15310.443 -15310.443 -15476.637 -15476.637 321.51424 321.51424 59437.31 59437.31 -210.32448 -210.32448 130000 -15314.655 -15314.655 -15475.707 -15475.707 311.56467 311.56467 59438.662 59438.662 -192.64379 -192.64379 Loop time of 11.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 7.443 ns/day, 3.225 hours/ns, 86.141 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.314 | 11.314 | 11.314 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.84 Other | | 0.02001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438154 ave 438154 max 438154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438154 Ave neighs/atom = 109.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897825924872, Press = 0.122925384561759 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -15314.655 -15314.655 -15475.707 -15475.707 311.56467 311.56467 59438.662 59438.662 -192.64379 -192.64379 131000 -15308.283 -15308.283 -15472.513 -15472.513 317.71434 317.71434 59436.813 59436.813 225.73631 225.73631 Loop time of 13.1055 on 1 procs for 1000 steps with 4000 atoms Performance: 6.593 ns/day, 3.640 hours/ns, 76.304 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 | 12.802 | 12.802 | 12.802 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060126 | 0.060126 | 0.060126 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22314 | 0.22314 | 0.22314 | 0.0 | 1.70 Other | | 0.02003 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438140 ave 438140 max 438140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438140 Ave neighs/atom = 109.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908213367468, Press = 0.110013780451427 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -15308.283 -15308.283 -15472.513 -15472.513 317.71434 317.71434 59436.813 59436.813 225.73631 225.73631 132000 -15313.241 -15313.241 -15472.457 -15472.457 308.01386 308.01386 59434.628 59434.628 217.69264 217.69264 Loop time of 10.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 8.097 ns/day, 2.964 hours/ns, 93.717 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 | 10.385 | 10.385 | 10.385 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060192 | 0.060192 | 0.060192 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18521 | 0.18521 | 0.18521 | 0.0 | 1.74 Other | | 0.04007 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437934 ave 437934 max 437934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437934 Ave neighs/atom = 109.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924214689899, Press = 0.323143381195407 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -15313.241 -15313.241 -15472.457 -15472.457 308.01386 308.01386 59434.628 59434.628 217.69264 217.69264 133000 -15312.788 -15312.788 -15475.093 -15475.093 313.99152 313.99152 59421.612 59421.612 419.34214 419.34214 Loop time of 12.013 on 1 procs for 1000 steps with 4000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.243 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 | 11.709 | 11.709 | 11.709 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059856 | 0.059856 | 0.059856 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22446 | 0.22446 | 0.22446 | 0.0 | 1.87 Other | | 0.01996 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438348 ave 438348 max 438348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438348 Ave neighs/atom = 109.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931504244006, Press = 0.417003672197744 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -15312.788 -15312.788 -15475.093 -15475.093 313.99152 313.99152 59421.612 59421.612 419.34214 419.34214 134000 -15313.64 -15313.64 -15473.408 -15473.408 309.08283 309.08283 59471.299 59471.299 -1039.5928 -1039.5928 Loop time of 10.6873 on 1 procs for 1000 steps with 4000 atoms Performance: 8.084 ns/day, 2.969 hours/ns, 93.569 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.432 | 10.432 | 10.432 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041317 | 0.041317 | 0.041317 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 1.74 Other | | 0.02878 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438616 ave 438616 max 438616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438616 Ave neighs/atom = 109.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946996188175, Press = 0.450443813921829 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -15313.64 -15313.64 -15473.408 -15473.408 309.08283 309.08283 59471.299 59471.299 -1039.5928 -1039.5928 135000 -15310.774 -15310.774 -15471.512 -15471.512 310.95916 310.95916 59502.375 59502.375 -1838.6931 -1838.6931 Loop time of 11.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 7.296 ns/day, 3.289 hours/ns, 84.450 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 | 11.474 | 11.474 | 11.474 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28669 | 0.28669 | 0.28669 | 0.0 | 2.42 Other | | 0.04029 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437036 ave 437036 max 437036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437036 Ave neighs/atom = 109.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955605953714, Press = 0.48943362570857 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -15310.774 -15310.774 -15471.512 -15471.512 310.95916 310.95916 59502.375 59502.375 -1838.6931 -1838.6931 136000 -15313.893 -15313.893 -15473.107 -15473.107 308.01122 308.01122 59454.407 59454.407 -535.45233 -535.45233 Loop time of 11.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 7.241 ns/day, 3.314 hours/ns, 83.812 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 | 11.626 | 11.626 | 11.626 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040093 | 0.040093 | 0.040093 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24512 | 0.24512 | 0.24512 | 0.0 | 2.05 Other | | 0.01998 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436266 ave 436266 max 436266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436266 Ave neighs/atom = 109.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959321039124, Press = 0.555905545090205 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -15313.893 -15313.893 -15473.107 -15473.107 308.01122 308.01122 59454.407 59454.407 -535.45233 -535.45233 137000 -15308.713 -15308.713 -15473.4 -15473.4 318.59829 318.59829 59451.551 59451.551 -317.89017 -317.89017 Loop time of 11.8216 on 1 procs for 1000 steps with 4000 atoms Performance: 7.309 ns/day, 3.284 hours/ns, 84.591 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.495 | 11.495 | 11.495 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040527 | 0.040527 | 0.040527 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24582 | 0.24582 | 0.24582 | 0.0 | 2.08 Other | | 0.04006 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437974 ave 437974 max 437974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437974 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961106004272, Press = 0.617337312460631 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -15308.713 -15308.713 -15473.4 -15473.4 318.59829 318.59829 59451.551 59451.551 -317.89017 -317.89017 138000 -15313.784 -15313.784 -15475.243 -15475.243 312.35345 312.35345 59423.753 59423.753 304.37183 304.37183 Loop time of 10.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 7.910 ns/day, 3.034 hours/ns, 91.549 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040297 | 0.040297 | 0.040297 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22843 | 0.22843 | 0.22843 | 0.0 | 2.09 Other | | 0.02 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437922 ave 437922 max 437922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437922 Ave neighs/atom = 109.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94966285066, Press = 0.610864275987851 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -15313.784 -15313.784 -15475.243 -15475.243 312.35345 312.35345 59423.753 59423.753 304.37183 304.37183 139000 -15309.822 -15309.822 -15472.487 -15472.487 314.68729 314.68729 59478.059 59478.059 -1157.3775 -1157.3775 Loop time of 11.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 7.357 ns/day, 3.262 hours/ns, 85.148 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 | 11.405 | 11.405 | 11.405 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24726 | 0.24726 | 0.24726 | 0.0 | 2.11 Other | | 0.04475 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438586 ave 438586 max 438586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438586 Ave neighs/atom = 109.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955633967177, Press = 0.735952320029479 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -15309.822 -15309.822 -15472.487 -15472.487 314.68729 314.68729 59478.059 59478.059 -1157.3775 -1157.3775 140000 -15309.011 -15309.011 -15474.225 -15474.225 319.617 319.617 59515.69 59515.69 -2489.369 -2489.369 Loop time of 16.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.289 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41624 | 0.41624 | 0.41624 | 0.0 | 2.47 Other | | 0.03983 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437116 ave 437116 max 437116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437116 Ave neighs/atom = 109.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957349456061, Press = 0.57054737045539 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -15309.011 -15309.011 -15474.225 -15474.225 319.617 319.617 59515.69 59515.69 -2489.369 -2489.369 141000 -15312.8 -15312.8 -15470.854 -15470.854 305.76561 305.76561 59497.183 59497.183 -1699.6171 -1699.6171 Loop time of 14.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.234 | 14.234 | 14.234 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080302 | 0.080302 | 0.080302 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30487 | 0.30487 | 0.30487 | 0.0 | 2.08 Other | | 0.06017 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435978 ave 435978 max 435978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435978 Ave neighs/atom = 108.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949522952632, Press = 0.48763163649419 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -15312.8 -15312.8 -15470.854 -15470.854 305.76561 305.76561 59497.183 59497.183 -1699.6171 -1699.6171 142000 -15308.444 -15308.444 -15473.331 -15473.331 318.9834 318.9834 59486.309 59486.309 -1485.7722 -1485.7722 Loop time of 14.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.080 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 1.24 Other | | 0.01994 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436304 ave 436304 max 436304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436304 Ave neighs/atom = 109.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949620711539, Press = 0.244787236932319 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -15308.444 -15308.444 -15473.331 -15473.331 318.9834 318.9834 59486.309 59486.309 -1485.7722 -1485.7722 143000 -15314.819 -15314.819 -15475.355 -15475.355 310.56835 310.56835 59466.303 59466.303 -1081.7748 -1081.7748 Loop time of 15.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.310 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 | 14.886 | 14.886 | 14.886 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080429 | 0.080429 | 0.080429 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32497 | 0.32497 | 0.32497 | 0.0 | 2.12 Other | | 0.02015 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436600 ave 436600 max 436600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436600 Ave neighs/atom = 109.15 Neighbor list builds = 0 Dangerous builds = 0 59436.5657103324 LAMMPS calculation completed