LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.5175609808 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.518 23483.518 2975.1534 2975.1534 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 Loop time of 21.3257 on 1 procs for 1000 steps with 2000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.892 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.21 | 21.21 | 21.21 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020152 | 0.020152 | 0.020152 | 0.0 | 0.09 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.085539 | 0.085539 | 0.085539 | 0.0 | 0.40 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 Loop time of 22.2004 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.044 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.084 | 22.084 | 22.084 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.085363 | 0.085363 | 0.085363 | 0.0 | 0.38 Other | | 0.01139 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116986.0 ave 116986 max 116986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116986 Ave neighs/atom = 58.493000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 Loop time of 23.0459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.392 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.928 | 22.928 | 22.928 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.09 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.087117 | 0.087117 | 0.087117 | 0.0 | 0.38 Other | | 0.01061 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 Loop time of 23.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.765 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.268 | 23.268 | 23.268 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.084887 | 0.084887 | 0.084887 | 0.0 | 0.36 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116906.0 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.422485 296.42885 23761.93 23761.93 -2468.0195 -2468.0195 5000 -8427.4692 -8427.4692 -8499.5572 -8499.5572 278.98779 278.98779 23752.798 23752.798 -1971.695 -1971.695 Loop time of 23.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.443 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.445 | 23.445 | 23.445 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.086096 | 0.086096 | 0.086096 | 0.0 | 0.37 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116668.0 ave 116668 max 116668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116668 Ave neighs/atom = 58.334000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255943024866, Press = -606.699686305564 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.4692 -8427.4692 -8499.5572 -8499.5572 278.98779 278.98779 23752.798 23752.798 -1971.695 -1971.695 6000 -8425.5639 -8425.5639 -8501.0979 -8501.0979 292.32427 292.32427 23745.712 23745.712 -1538.6581 -1538.6581 Loop time of 24.2047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.570 ns/day, 6.724 hours/ns, 41.314 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.063 | 24.063 | 24.063 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.46 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.324262633756, Press = -82.0118328974573 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.5639 -8425.5639 -8501.0979 -8501.0979 292.32427 292.32427 23745.712 23745.712 -1538.6581 -1538.6581 7000 -8425.811 -8425.811 -8498.8614 -8498.8614 282.71254 282.71254 23719.756 23719.756 657.25061 657.25061 Loop time of 24.7817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.884 hours/ns, 40.352 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------- Pair | 22.407 | 22.407 | 22.407 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090524 | 0.090524 | 0.090524 | 0.0 | 0.40 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116676.0 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.551238019238, Press = -34.5738408971669 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 Loop time of 25.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 3.331 ns/day, 7.204 hours/ns, 38.556 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.794 | 25.794 | 25.794 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.43 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116542.0 ave 116542 max 116542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116542 Ave neighs/atom = 58.271000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.601728994115, Press = 0.596042913054068 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 Loop time of 23.641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.299 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040022 | 0.040022 | 0.040022 | 0.0 | 0.17 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.47 Other | | 0.01305 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175763243036, Press = -1.17699007504106 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8425.9586 -8425.9586 -8501.4154 -8501.4154 292.02554 292.02554 23707.647 23707.647 1303.09 1303.09 10000 -8424.2661 -8424.2661 -8500.2984 -8500.2984 294.2529 294.2529 23714.022 23714.022 1061.5435 1061.5435 Loop time of 23.7746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.062 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.653 | 23.653 | 23.653 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.091592 | 0.091592 | 0.091592 | 0.0 | 0.39 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116710.0 ave 116710 max 116710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116710 Ave neighs/atom = 58.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.298979403705, Press = 0.43084427057673 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8424.2661 -8424.2661 -8500.2984 -8500.2984 294.2529 294.2529 23714.022 23714.022 1061.5435 1061.5435 11000 -8426.9444 -8426.9444 -8502.6744 -8502.6744 293.08312 293.08312 23718.718 23718.718 238.07898 238.07898 Loop time of 25.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.697 | 25.697 | 25.697 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019586 | 0.019586 | 0.019586 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.51 Other | | 0.03343 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 23725.3776719836 LAMMPS calculation completed 28082048 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3. | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 Loop time of 23.1511 on 1 procs for 1000 steps with 2000 atoms Performance: 3.732 ns/day, 6.431 hours/ns, 43.195 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.03 | 23.03 | 23.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090761 | 0.090761 | 0.090761 | 0.0 | 0.39 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116578.0 ave 116578 max 116578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116578 Ave neighs/atom = 58.289000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.518664707431, Press = -7.93815133967848 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 Loop time of 23.7612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.085 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.46 Other | | 0.01096 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116568.0 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.455217828959, Press = 0.897256906304892 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 Loop time of 22.2085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.028 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.087 | 22.087 | 22.087 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090597 | 0.090597 | 0.090597 | 0.0 | 0.41 Other | | 0.01048 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.576096335476, Press = -0.327309557470921 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 Loop time of 23.581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.407 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.418 | 23.418 | 23.418 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.17 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.092004 | 0.092004 | 0.092004 | 0.0 | 0.39 Other | | 0.03066 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116590.0 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.467822067323, Press = -2.79817295395062 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 Loop time of 22.9688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.537 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.847 | 22.847 | 22.847 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090755 | 0.090755 | 0.090755 | 0.0 | 0.40 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116514.0 ave 116514 max 116514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116514 Ave neighs/atom = 58.257000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.49617075018, Press = 1.51682945077132 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 Loop time of 22.5047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.251 hours/ns, 44.435 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.384 | 22.384 | 22.384 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090381 | 0.090381 | 0.090381 | 0.0 | 0.40 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.611861798205, Press = -4.36997146523691 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 18000 -8447.3851 -8447.3851 -8512.1506 -8512.1506 250.64933 250.64933 23730.433 23730.433 -2784.6885 -2784.6885 Loop time of 22.4885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.467 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.362 | 22.362 | 22.362 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 0.09 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.096448 | 0.096448 | 0.096448 | 0.0 | 0.43 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116654.0 ave 116654 max 116654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116654 Ave neighs/atom = 58.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.70387068874, Press = -2.31194004959634 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8404.6873 -8404.6873 -8491.4062 -8491.4062 335.61098 335.61098 23793.627 23793.627 -2640.8705 -2640.8705 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 Loop time of 22.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.414 | 22.414 | 22.414 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089868 | 0.089868 | 0.089868 | 0.0 | 0.40 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116802.0 ave 116802 max 116802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116802 Ave neighs/atom = 58.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064140915079, Press = 4.01985023293697 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 Loop time of 21.4154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.034 ns/day, 5.949 hours/ns, 46.695 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.089738 | 0.089738 | 0.089738 | 0.0 | 0.42 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197397906563, Press = -1.10539514885861 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 Loop time of 21.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.817 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.09 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.089703 | 0.089703 | 0.089703 | 0.0 | 0.42 Other | | 0.01057 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152600025255, Press = -2.5527269373935 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 Loop time of 21.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.005 hours/ns, 46.255 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.093911 | 0.093911 | 0.093911 | 0.0 | 0.43 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076148761282, Press = 2.12456163723231 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 Loop time of 21.3738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.786 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.253 | 21.253 | 21.253 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090638 | 0.090638 | 0.090638 | 0.0 | 0.42 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116784.0 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958064259977, Press = 0.675475297265946 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 Loop time of 21.6477 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.194 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09301 | 0.09301 | 0.09301 | 0.0 | 0.43 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913910233086, Press = -5.00732848928544 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 Loop time of 21.3922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.746 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.273 | 21.273 | 21.273 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08926 | 0.08926 | 0.08926 | 0.0 | 0.42 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911363456709, Press = 1.25202303607374 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 Loop time of 21.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.478 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088888 | 0.088888 | 0.088888 | 0.0 | 0.41 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116798.0 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04817186893, Press = 2.27648869250478 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 Loop time of 21.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.588 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.345 | 21.345 | 21.345 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.090009 | 0.090009 | 0.090009 | 0.0 | 0.42 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116898.0 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123589011592, Press = -1.49028835441863 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 Loop time of 21.1357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.313 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.017 | 21.017 | 21.017 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.089301 | 0.089301 | 0.089301 | 0.0 | 0.42 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097850306634, Press = -0.827923890815721 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 Loop time of 20.6374 on 1 procs for 1000 steps with 2000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.52 | 20.52 | 20.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.09 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.087859 | 0.087859 | 0.087859 | 0.0 | 0.43 Other | | 0.01018 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116934.0 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060617625039, Press = -0.84632150948311 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 Loop time of 20.6534 on 1 procs for 1000 steps with 2000 atoms Performance: 4.183 ns/day, 5.737 hours/ns, 48.418 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088528 | 0.088528 | 0.088528 | 0.0 | 0.43 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022636930039, Press = -0.821745990924922 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 Loop time of 20.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.563 | 20.563 | 20.563 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088065 | 0.088065 | 0.088065 | 0.0 | 0.43 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014603291372, Press = 0.459028725757695 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 Loop time of 20.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.216 ns/day, 5.693 hours/ns, 48.791 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.377 | 20.377 | 20.377 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.089932 | 0.089932 | 0.089932 | 0.0 | 0.44 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013828993808, Press = 1.02684183155544 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 Loop time of 20.2594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.628 hours/ns, 49.360 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.087758 | 0.087758 | 0.087758 | 0.0 | 0.43 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862.0 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060181963502, Press = -2.18578566270732 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 Loop time of 20.7407 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.214 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 0.09 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.088257 | 0.088257 | 0.088257 | 0.0 | 0.43 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116974.0 ave 116974 max 116974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116974 Ave neighs/atom = 58.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152154776258, Press = -2.89810692731073 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 Loop time of 20.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.514 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.496 | 20.496 | 20.496 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.09 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.087708 | 0.087708 | 0.087708 | 0.0 | 0.43 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116800.0 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.400000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134501083114, Press = 2.45780931005377 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 Loop time of 20.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.41 | 20.41 | 20.41 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088753 | 0.088753 | 0.088753 | 0.0 | 0.43 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116858.0 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027732961796, Press = 0.243881080774256 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 37000 -8405.4734 -8405.4734 -8488.7176 -8488.7176 322.16342 322.16342 23758.801 23758.801 211.97718 211.97718 Loop time of 20.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.145 ns/day, 5.790 houhours/ns, 48.821 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.365 | 20.365 | 20.365 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.088837 | 0.088837 | 0.088837 | 0.0 | 0.43 Other | | 0.01026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.651344017469, Press = -1.19960832531852 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.5593 -8437.5593 -8506.9816 -8506.9816 268.67129 268.67129 23742.17 23742.17 -2566.7592 -2566.7592 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 Loop time of 20.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 4.207 ns/day, 5.705 hours/ns, 48.694 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.088945 | 0.088945 | 0.088945 | 0.0 | 0.43 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6769338813, Press = -3.08668930363936 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 Loop time of 19.4181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.498 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.303 | 19.303 | 19.303 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.086572 | 0.086572 | 0.086572 | 0.0 | 0.45 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116704.0 ave 116704 max 116704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116704 Ave neighs/atom = 58.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749817418475, Press = 0.372687813943136 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 Loop time of 19.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.116 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.09 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.087306 | 0.087306 | 0.087306 | 0.0 | 0.45 Other | | 0.009983 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786226264376, Press = -0.912681552613064 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 Loop time of 19.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.997 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087675 | 0.087675 | 0.087675 | 0.0 | 0.45 Other | | 0.009993 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730912468011, Press = -1.7228580694296 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 Loop time of 19.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.338 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088271 | 0.088271 | 0.088271 | 0.0 | 0.44 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116628.0 ave 116628 max 116628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116628 Ave neighs/atom = 58.314000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712320001474, Press = -0.384324232546001 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 Loop time of 19.6938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.470 hours/ns, 50.777 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.577 | 19.577 | 19.577 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087579 | 0.087579 | 0.087579 | 0.0 | 0.44 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679994597109, Press = 0.490658802923933 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 Loop time of 19.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 0.09 Output | 6.83e-05 | 6.83e-05 | 6.83e-05 | 0.0 | 0.00 Modify | 0.087559 | 0.087559 | 0.087559 | 0.0 | 0.44 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116646.0 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694998465134, Press = -3.03964355922222 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 Loop time of 19.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.582 | 19.582 | 19.582 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.09 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.08723 | 0.08723 | 0.08723 | 0.0 | 0.44 Other | | 0.009968 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116552.0 ave 116552 max 116552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116552 Ave neighs/atom = 58.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671644871924, Press = -0.559817793658682 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 Loop time of 19.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.350 ns/day, 5.517 hours/ns, 50.352 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.087555 | 0.087555 | 0.087555 | 0.0 | 0.44 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711345234578, Press = 0.0650317027582249 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 Loop time of 19.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.416 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.09 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.087564 | 0.087564 | 0.087564 | 0.0 | 0.44 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.726788979439, Press = -1.93157177299376 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 Loop time of 19.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.036 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.868 | 19.868 | 19.868 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088422 | 0.088422 | 0.088422 | 0.0 | 0.44 Other | | 0.01017 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116586.0 ave 116586 max 116586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116586 Ave neighs/atom = 58.293000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723231981095, Press = -0.596602229890303 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 Loop time of 19.8433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.395 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 0.10 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.087646 | 0.087646 | 0.087646 | 0.0 | 0.44 Other | | 0.00998 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.743246401769, Press = 0.887523849066459 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 Loop time of 19.7498 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.634 | 19.634 | 19.634 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.08719 | 0.08719 | 0.08719 | 0.0 | 0.44 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710056406977, Press = -1.55172873366391 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 Loop time of 20.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.506 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.081 | 20.081 | 20.081 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.089052 | 0.089052 | 0.089052 | 0.0 | 0.44 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691956012988, Press = -0.821370954957898 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 Loop time of 19.5612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.122 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.445 | 19.445 | 19.445 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087279 | 0.087279 | 0.087279 | 0.0 | 0.45 Other | | 0.009901 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116690.0 ave 116690 max 116690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116690 Ave neighs/atom = 58.345000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.690083309615, Press = -0.0674565255193211 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 Loop time of 19.3727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.619 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01844 | 0.01844 | 0.01844 | 0.0 | 0.10 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.086783 | 0.086783 | 0.086783 | 0.0 | 0.45 Other | | 0.009971 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734096139556, Press = -1.50168523835087 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 Loop time of 19.6612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.394 ns/day, 5.461 hours/ns, 50.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.087229 | 0.087229 | 0.087229 | 0.0 | 0.44 Other | | 0.009967 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116588.0 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793186971172, Press = -0.734430638868908 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 Loop time of 19.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.10 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.087259 | 0.087259 | 0.087259 | 0.0 | 0.44 Other | | 0.01005 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116770.0 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809300189009, Press = 1.18521505929434 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 Loop time of 19.7412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.377 ns/day, 5.484 hours/ns, 50.656 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.087427 | 0.087427 | 0.087427 | 0.0 | 0.44 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826665770833, Press = -1.34326155740172 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 Loop time of 19.771 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.579 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.652 | 19.652 | 19.652 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.090078 | 0.090078 | 0.090078 | 0.0 | 0.46 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769679391106, Press = -0.657862785770005 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 Loop time of 19.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.077 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.10 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.087805 | 0.087805 | 0.087805 | 0.0 | 0.45 Other | | 0.009903 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116626.0 ave 116626 max 116626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116626 Ave neighs/atom = 58.313000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772019074606, Press = 0.240148766098435 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 Loop time of 19.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.614 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.641 | 19.641 | 19.641 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.087375 | 0.087375 | 0.087375 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692.0 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 58.346000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801390138695, Press = -0.864941137643728 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 Loop time of 19.6538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.396 ns/day, 5.459 hours/ns, 50.881 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.538 | 19.538 | 19.538 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087057 | 0.087057 | 0.087057 | 0.0 | 0.44 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81762719522, Press = -0.559457843935132 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 Loop time of 19.6466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.899 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.087607 | 0.087607 | 0.087607 | 0.0 | 0.45 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116682.0 ave 116682 max 116682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116682 Ave neighs/atom = 58.341000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802135889765, Press = -0.209887653153187 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 Loop time of 19.5196 on 1 procs for 1000 steps with 2000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.230 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.404 | 19.404 | 19.404 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087474 | 0.087474 | 0.087474 | 0.0 | 0.45 Other | | 0.009938 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781599589821, Press = -0.647810079657468 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 Loop time of 19.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 0.09 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.087264 | 0.087264 | 0.087264 | 0.0 | 0.44 Other | | 0.009916 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116694.0 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754617587031, Press = -1.27873940179066 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 Loop time of 19.5889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.049 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086954 | 0.086954 | 0.086954 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725230725427, Press = 0.525726151206259 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 Loop time of 19.5751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.085 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.45 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725353106654, Press = -0.289031414204797 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 Loop time of 19.773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.493 hours/ns, 50.574 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 0.09 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087479 | 0.087479 | 0.087479 | 0.0 | 0.44 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728763898912, Press = -1.28981551525197 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 Loop time of 19.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.44 Other | | 0.009988 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691983427928, Press = -0.131289265696778 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 Loop time of 19.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.638 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.631 | 19.631 | 19.631 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087539 | 0.087539 | 0.087539 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691012893017, Press = -0.502061324915656 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 Loop time of 19.6442 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.906 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.529 | 19.529 | 19.529 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.10 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.087002 | 0.087002 | 0.087002 | 0.0 | 0.44 Other | | 0.00996 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70433089748, Press = -1.07619651062314 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 Loop time of 19.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.462 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.44 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711982067938, Press = 0.881131975387745 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 Loop time of 19.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.067 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.464 | 19.464 | 19.464 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089414 | 0.089414 | 0.089414 | 0.0 | 0.46 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116706.0 ave 116706 max 116706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116706 Ave neighs/atom = 58.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736021338234, Press = -0.18782172465994 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 Loop time of 19.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.629 | 19.629 | 19.629 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087323 | 0.087323 | 0.087323 | 0.0 | 0.44 Other | | 0.009998 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739486385904, Press = -1.04471013463442 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 Loop time of 19.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.246 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.399 | 19.399 | 19.399 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.086775 | 0.086775 | 0.086775 | 0.0 | 0.44 Other | | 0.009986 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765677009466, Press = -0.179516807298056 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 Loop time of 19.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.537 hours/ns, 50.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.818 | 19.818 | 19.818 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.09 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.087749 | 0.087749 | 0.087749 | 0.0 | 0.44 Other | | 0.01005 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116666.0 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789048389496, Press = -0.300465281696564 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 Loop time of 19.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.604 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087479 | 0.087479 | 0.087479 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831563586267, Press = -1.58457548950801 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 Loop time of 19.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087094 | 0.087094 | 0.087094 | 0.0 | 0.44 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846006069362, Press = 0.432825656592356 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 Loop time of 19.533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.195 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.09 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.087299 | 0.087299 | 0.087299 | 0.0 | 0.45 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116740.0 ave 116740 max 116740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116740 Ave neighs/atom = 58.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895874553696, Press = 0.208687033827829 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 Loop time of 19.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.272 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088029 | 0.088029 | 0.088029 | 0.0 | 0.44 Other | | 0.01 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116642.0 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910045046007, Press = -0.946902102718501 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 Loop time of 19.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.807 | 19.807 | 19.807 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.087961 | 0.087961 | 0.087961 | 0.0 | 0.44 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116624.0 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915246385184, Press = -0.196353516820051 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 Loop time of 19.9376 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.156 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.44 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911542746328, Press = 0.122079852535706 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 Loop time of 19.8219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.449 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087802 | 0.087802 | 0.087802 | 0.0 | 0.44 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915172515758, Press = -0.9664654925114 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 Loop time of 19.5986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.10 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.087318 | 0.087318 | 0.087318 | 0.0 | 0.45 Other | | 0.009928 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116582.0 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926506180534, Press = -0.448019066351645 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 Loop time of 20.0896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.777 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.972 | 19.972 | 19.972 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.09 Output | 7.03e-05 | 7.03e-05 | 7.03e-05 | 0.0 | 0.00 Modify | 0.088955 | 0.088955 | 0.088955 | 0.0 | 0.44 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951635644313, Press = 0.485288741601348 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 Loop time of 19.6072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.002 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08736 | 0.08736 | 0.08736 | 0.0 | 0.45 Other | | 0.009946 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976577384886, Press = -0.792887089144228 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 Loop time of 19.8686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087887 | 0.087887 | 0.087887 | 0.0 | 0.44 Other | | 0.01015 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116634.0 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973937530018, Press = -0.420270649182823 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 Loop time of 19.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.10 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.087381 | 0.087381 | 0.087381 | 0.0 | 0.44 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116686.0 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990602708094, Press = -0.207714325115386 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 Loop time of 19.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 0.09 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.086843 | 0.086843 | 0.086843 | 0.0 | 0.45 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000881888249, Press = -0.499704039224518 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 Loop time of 19.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.484 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.087923 | 0.087923 | 0.087923 | 0.0 | 0.44 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036071295238, Press = -0.523336964572486 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 Loop time of 19.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.407 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.722 | 19.722 | 19.722 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.087935 | 0.087935 | 0.087935 | 0.0 | 0.44 Other | | 0.01004 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116700.0 ave 116700 max 116700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116700 Ave neighs/atom = 58.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032290580743, Press = 0.335772519535411 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 Loop time of 19.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.090 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.086613 | 0.086613 | 0.086613 | 0.0 | 0.44 Other | | 0.009929 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116644.0 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044532257842, Press = -0.88593077929115 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 Loop time of 19.3736 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.382 hours/ns, 51.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.258 | 19.258 | 19.258 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086877 | 0.086877 | 0.086877 | 0.0 | 0.45 Other | | 0.00987 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046925244947, Press = -0.817539686509826 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 Loop time of 19.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.891 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 0.10 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.085825 | 0.085825 | 0.085825 | 0.0 | 0.45 Other | | 0.009754 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708.0 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060328268607, Press = 0.468251821148574 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 Loop time of 19.6173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.975 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.095599 | 0.095599 | 0.095599 | 0.0 | 0.49 Other | | 0.009961 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116680.0 ave 116680 max 116680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116680 Ave neighs/atom = 58.340000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069539204018, Press = -0.541541051392384 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 Loop time of 19.4937 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.299 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086278 | 0.086278 | 0.086278 | 0.0 | 0.44 Other | | 0.009889 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082021961507, Press = -0.922138580402043 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 95000 -8431.3625 -8431.3625 -8504.0476 -8504.0476 281.29879 281.29879 23706.519 23706.519 620.16191 620.16191 Loop time of 19.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.295 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086796 | 0.086796 | 0.086796 | 0.0 | 0.45 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 23708.0318796446 LAMMPS calculation completed