LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.88985 3.88985 3.88985 Created orthogonal box = (0 0 0) to (38.8985 38.8985 38.8985) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000285149 secs Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 Initial system volume: 58857.0648024093 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 = 9.0637 ghost atom cutoff = 9.0637 binsize = 4.53185, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3276.0029 -3276.0029 -3351.7502 -3351.7502 293.15 293.15 58857.065 58857.065 1374.6338 1374.6338 1000 -3199.8887 -3199.8887 -3275.1678 -3275.1678 291.33797 291.33797 59591.815 59591.815 -17.272803 -17.272803 Loop time of 12.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.817 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.993 | 11.993 | 11.993 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043785 | 0.043785 | 0.043785 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17485 | 0.17485 | 0.17485 | 0.0 | 1.43 Other | | 0.01116 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 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) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3199.8887 -3199.8887 -3275.1678 -3275.1678 291.33797 291.33797 59591.815 59591.815 -17.272803 -17.272803 2000 -3197.0269 -3197.0269 -3273.7141 -3273.7141 296.78724 296.78724 59720.566 59720.566 -459.50887 -459.50887 Loop time of 12.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.578 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 98.15 Neigh | 0.015718 | 0.015718 | 0.015718 | 0.0 | 0.12 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.81 Other | | 0.01163 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110988 ave 110988 max 110988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110988 Ave neighs/atom = 55.494 Neighbor list builds = 5 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) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3197.0269 -3197.0269 -3273.7141 -3273.7141 296.78724 296.78724 59720.566 59720.566 -459.50887 -459.50887 3000 -3201.7201 -3201.7201 -3276.0817 -3276.0817 287.78721 287.78721 59610.829 59610.829 -72.116144 -72.116144 Loop time of 13.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.209 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.073 | 13.073 | 13.073 | 0.0 | 98.32 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.11 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 1.15 Other | | 0.03089 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110958 ave 110958 max 110958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110958 Ave neighs/atom = 55.479 Neighbor list builds = 5 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) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3201.7201 -3201.7201 -3276.0817 -3276.0817 287.78721 287.78721 59610.829 59610.829 -72.116144 -72.116144 4000 -3196.4553 -3196.4553 -3273.3353 -3273.3353 297.53367 297.53367 59465.552 59465.552 630.4059 630.4059 Loop time of 12.5561 on 1 procs for 1000 steps with 2000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.643 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 97.25 Neigh | 0.035986 | 0.035986 | 0.035986 | 0.0 | 0.29 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 2.02 Other | | 0.03085 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111009 ave 111009 max 111009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111009 Ave neighs/atom = 55.5045 Neighbor list builds = 5 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) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3196.4553 -3196.4553 -3273.3353 -3273.3353 297.53367 297.53367 59465.552 59465.552 630.4059 630.4059 5000 -3200.8248 -3200.8248 -3277.684 -3277.684 297.4531 297.4531 59475.719 59475.719 486.5083 486.5083 Loop time of 13.1915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.807 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.86 Neigh | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.17 Comm | 0.04517 | 0.04517 | 0.04517 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20413 | 0.20413 | 0.20413 | 0.0 | 1.55 Other | | 0.01083 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110996 ave 110996 max 110996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110996 Ave neighs/atom = 55.498 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 287.974713842737, Press = -524.037322856818 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3200.8248 -3200.8248 -3277.684 -3277.684 297.4531 297.4531 59475.719 59475.719 486.5083 486.5083 6000 -3202.6709 -3202.6709 -3277.6301 -3277.6301 290.10005 290.10005 59723.405 59723.405 -641.74438 -641.74438 Loop time of 13.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.461 ns/day, 3.715 hours/ns, 74.775 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 96.33 Neigh | 0.13653 | 0.13653 | 0.13653 | 0.0 | 1.02 Comm | 0.076166 | 0.076166 | 0.076166 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24688 | 0.24688 | 0.24688 | 0.0 | 1.85 Other | | 0.03055 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110916 ave 110916 max 110916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110916 Ave neighs/atom = 55.458 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 292.83695119782, Press = -28.4452958058274 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3202.6709 -3202.6709 -3277.6301 -3277.6301 290.10005 290.10005 59723.405 59723.405 -641.74438 -641.74438 7000 -3198.0447 -3198.0447 -3276.2478 -3276.2478 302.6539 302.6539 59662.643 59662.643 -237.75567 -237.75567 Loop time of 13.6071 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.491 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 97.76 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.17 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20638 | 0.20638 | 0.20638 | 0.0 | 1.52 Other | | 0.03098 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111139 ave 111139 max 111139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111139 Ave neighs/atom = 55.5695 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 291.950384556241, Press = 1.21242151594864 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3198.0447 -3198.0447 -3276.2478 -3276.2478 302.6539 302.6539 59662.643 59662.643 -237.75567 -237.75567 8000 -3204.8158 -3204.8158 -3276.9423 -3276.9423 279.13726 279.13726 59517.242 59517.242 317.05403 317.05403 Loop time of 12.974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.659 ns/day, 3.604 hours/ns, 77.077 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.665 | 12.665 | 12.665 | 0.0 | 97.62 Neigh | 0.0060811 | 0.0060811 | 0.0060811 | 0.0 | 0.05 Comm | 0.064654 | 0.064654 | 0.064654 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 1.29 Other | | 0.07104 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111091 ave 111091 max 111091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111091 Ave neighs/atom = 55.5455 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 291.815397755263, Press = -1.10369735205438 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3204.8158 -3204.8158 -3276.9423 -3276.9423 279.13726 279.13726 59517.242 59517.242 317.05403 317.05403 9000 -3196.9945 -3196.9945 -3272.967 -3272.967 294.02135 294.02135 59578.261 59578.261 199.46292 199.46292 Loop time of 13.5932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.566 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 1.81 Other | | 0.01092 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111143 ave 111143 max 111143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111143 Ave neighs/atom = 55.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.774257981135, Press = -4.20058624684579 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3196.9945 -3196.9945 -3272.967 -3272.967 294.02135 294.02135 59578.261 59578.261 199.46292 199.46292 10000 -3199.7337 -3199.7337 -3276.4625 -3276.4625 296.94831 296.94831 59683.575 59683.575 -358.1588 -358.1588 Loop time of 13.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.027 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 98.60 Neigh | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.16 Comm | 0.058794 | 0.058794 | 0.058794 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.097337 | 0.097337 | 0.097337 | 0.0 | 0.72 Other | | 0.01099 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110968 ave 110968 max 110968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110968 Ave neighs/atom = 55.484 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.046711220516, Press = -6.40250837996757 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3199.7337 -3199.7337 -3276.4625 -3276.4625 296.94831 296.94831 59683.575 59683.575 -358.1588 -358.1588 11000 -3196.4911 -3196.4911 -3271.5348 -3271.5348 290.42678 290.42678 59739.916 59739.916 -606.18418 -606.18418 Loop time of 13.1981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.666 hours/ns, 75.768 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.32 Neigh | 0.049395 | 0.049395 | 0.049395 | 0.0 | 0.37 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24764 | 0.24764 | 0.24764 | 0.0 | 1.88 Other | | 0.03077 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110949 ave 110949 max 110949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110949 Ave neighs/atom = 55.4745 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 292.516563532349, Press = -0.212583183517386 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3196.4911 -3196.4911 -3271.5348 -3271.5348 290.42678 290.42678 59739.916 59739.916 -606.18418 -606.18418 12000 -3200.2684 -3200.2684 -3275.3802 -3275.3802 290.69014 290.69014 59533.511 59533.511 264.29945 264.29945 Loop time of 12.466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.218 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.147 | 12.147 | 12.147 | 0.0 | 97.44 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 0.21 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25648 | 0.25648 | 0.25648 | 0.0 | 2.06 Other | | 0.01094 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111046 ave 111046 max 111046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111046 Ave neighs/atom = 55.523 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 292.900657787074, Press = 1.5769316579221 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3200.2684 -3200.2684 -3275.3802 -3275.3802 290.69014 290.69014 59533.511 59533.511 264.29945 264.29945 13000 -3193.9175 -3193.9175 -3272.9403 -3272.9403 305.82632 305.82632 59495.638 59495.638 519.67544 519.67544 Loop time of 12.5538 on 1 procs for 1000 steps with 2000 atoms Performance: 6.882 ns/day, 3.487 hours/ns, 79.657 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 97.18 Neigh | 0.070366 | 0.070366 | 0.070366 | 0.0 | 0.56 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.17 Other | | 0.07098 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110787 ave 110787 max 110787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110787 Ave neighs/atom = 55.3935 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.081624335412, Press = -2.67900166619226 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3193.9175 -3193.9175 -3272.9403 -3272.9403 305.82632 305.82632 59495.638 59495.638 519.67544 519.67544 14000 -3200.1382 -3200.1382 -3275.8678 -3275.8678 293.08154 293.08154 59641.607 59641.607 -177.60186 -177.60186 Loop time of 12.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 7.077 ns/day, 3.391 hours/ns, 81.915 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.908 | 11.908 | 11.908 | 0.0 | 97.54 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 0.16 Comm | 0.085323 | 0.085323 | 0.085323 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 1.51 Other | | 0.01078 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110997 ave 110997 max 110997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110997 Ave neighs/atom = 55.4985 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.287294570372, Press = -2.89813682129637 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3200.1382 -3200.1382 -3275.8678 -3275.8678 293.08154 293.08154 59641.607 59641.607 -177.60186 -177.60186 15000 -3196.655 -3196.655 -3273.0928 -3273.0928 295.82228 295.82228 59653.686 59653.686 -187.52518 -187.52518 Loop time of 12.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.099 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 98.19 Neigh | 0.0033059 | 0.0033059 | 0.0033059 | 0.0 | 0.03 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 1.34 Other | | 0.03101 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111090 ave 111090 max 111090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111090 Ave neighs/atom = 55.545 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.481029438705, Press = -1.25550849974699 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3196.655 -3196.655 -3273.0928 -3273.0928 295.82228 295.82228 59653.686 59653.686 -187.52518 -187.52518 16000 -3198.7572 -3198.7572 -3275.2446 -3275.2446 296.01438 296.01438 59589.089 59589.089 37.516589 37.516589 Loop time of 12.3787 on 1 procs for 1000 steps with 2000 atoms Performance: 6.980 ns/day, 3.439 hours/ns, 80.784 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 98.44 Neigh | 0.009985 | 0.009985 | 0.009985 | 0.0 | 0.08 Comm | 0.025024 | 0.025024 | 0.025024 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1267 | 0.1267 | 0.1267 | 0.0 | 1.02 Other | | 0.03109 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111048 ave 111048 max 111048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111048 Ave neighs/atom = 55.524 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.427478182218, Press = -0.556664833980156 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3198.7572 -3198.7572 -3275.2446 -3275.2446 296.01438 296.01438 59589.089 59589.089 37.516589 37.516589 17000 -3198.6007 -3198.6007 -3273.0834 -3273.0834 288.25569 288.25569 59555.765 59555.765 236.83364 236.83364 Loop time of 12.308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.248 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 98.34 Neigh | 0.042328 | 0.042328 | 0.042328 | 0.0 | 0.34 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12582 | 0.12582 | 0.12582 | 0.0 | 1.02 Other | | 0.01099 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111002 ave 111002 max 111002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111002 Ave neighs/atom = 55.501 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.43513113011, Press = -1.43690967257456 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3198.6007 -3198.6007 -3273.0834 -3273.0834 288.25569 288.25569 59555.765 59555.765 236.83364 236.83364 18000 -3199.0091 -3199.0091 -3276.1844 -3276.1844 298.67666 298.67666 59673.718 59673.718 -249.24671 -249.24671 Loop time of 12.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.108 ns/day, 3.377 hours/ns, 82.266 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 98.14 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 0.20 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 1.20 Other | | 0.03073 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110946 ave 110946 max 110946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110946 Ave neighs/atom = 55.473 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.403614031104, Press = -3.03362027052495 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3199.0091 -3199.0091 -3276.1844 -3276.1844 298.67666 298.67666 59673.718 59673.718 -249.24671 -249.24671 19000 -3197.0124 -3197.0124 -3273.8795 -3273.8795 297.48373 297.48373 59781.726 59781.726 -678.54322 -678.54322 Loop time of 12.0536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.168 ns/day, 3.348 hours/ns, 82.963 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 97.64 Neigh | 0.0025492 | 0.0025492 | 0.0025492 | 0.0 | 0.02 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22664 | 0.22664 | 0.22664 | 0.0 | 1.88 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111090 ave 111090 max 111090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111090 Ave neighs/atom = 55.545 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.602662104865, Press = -0.49434325132103 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3197.0124 -3197.0124 -3273.8795 -3273.8795 297.48373 297.48373 59781.726 59781.726 -678.54322 -678.54322 20000 -3197.231 -3197.231 -3274.8127 -3274.8127 300.24933 300.24933 59538.456 59538.456 250.94962 250.94962 Loop time of 12.423 on 1 procs for 1000 steps with 2000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.496 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 97.08 Neigh | 0.09824 | 0.09824 | 0.09824 | 0.0 | 0.79 Comm | 0.065872 | 0.065872 | 0.065872 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18751 | 0.18751 | 0.18751 | 0.0 | 1.51 Other | | 0.01105 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111079 ave 111079 max 111079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111079 Ave neighs/atom = 55.5395 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.542424114861, Press = 1.08297658385798 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3197.231 -3197.231 -3274.8127 -3274.8127 300.24933 300.24933 59538.456 59538.456 250.94962 250.94962 21000 -3200.6026 -3200.6026 -3275.835 -3275.835 291.15703 291.15703 59482.645 59482.645 451.02462 451.02462 Loop time of 12.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.013 ns/day, 3.422 hours/ns, 81.170 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 97.70 Neigh | 0.019333 | 0.019333 | 0.019333 | 0.0 | 0.16 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 1.36 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110926 ave 110926 max 110926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110926 Ave neighs/atom = 55.463 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.537427434283, Press = -1.05041968521346 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3200.6026 -3200.6026 -3275.835 -3275.835 291.15703 291.15703 59482.645 59482.645 451.02462 451.02462 22000 -3196.9065 -3196.9065 -3273.3461 -3273.3461 295.82908 295.82908 59599.493 59599.493 41.297459 41.297459 Loop time of 12.4946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.915 ns/day, 3.471 hours/ns, 80.035 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 97.18 Neigh | 0.062923 | 0.062923 | 0.062923 | 0.0 | 0.50 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17269 | 0.17269 | 0.17269 | 0.0 | 1.38 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111109 ave 111109 max 111109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111109 Ave neighs/atom = 55.5545 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.480876720425, Press = -1.60944052176938 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3196.9065 -3196.9065 -3273.3461 -3273.3461 295.82908 295.82908 59599.493 59599.493 41.297459 41.297459 23000 -3201.3787 -3201.3787 -3274.353 -3274.353 282.41806 282.41806 59641.332 59641.332 -166.03811 -166.03811 Loop time of 12.274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.409 hours/ns, 81.473 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 97.42 Neigh | 0.023162 | 0.023162 | 0.023162 | 0.0 | 0.19 Comm | 0.0647 | 0.0647 | 0.0647 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21735 | 0.21735 | 0.21735 | 0.0 | 1.77 Other | | 0.01111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111047 ave 111047 max 111047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111047 Ave neighs/atom = 55.5235 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.368368115095, Press = -0.850217168972199 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3201.3787 -3201.3787 -3274.353 -3274.353 282.41806 282.41806 59641.332 59641.332 -166.03811 -166.03811 24000 -3198.7111 -3198.7111 -3275.5335 -3275.5335 297.31042 297.31042 59662.83 59662.83 -242.36589 -242.36589 Loop time of 12.4706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.188 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 97.75 Neigh | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.29 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 1.66 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111039 ave 111039 max 111039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111039 Ave neighs/atom = 55.5195 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.298444035805, Press = -0.263332272912413 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3198.7111 -3198.7111 -3275.5335 -3275.5335 297.31042 297.31042 59662.83 59662.83 -242.36589 -242.36589 25000 -3194.8092 -3194.8092 -3274.1555 -3274.1555 307.07868 307.07868 59362.317 59362.317 1098.7188 1098.7188 Loop time of 12.4836 on 1 procs for 1000 steps with 2000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.105 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 98.16 Neigh | 0.006592 | 0.006592 | 0.006592 | 0.0 | 0.05 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 1.34 Other | | 0.01118 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111128 ave 111128 max 111128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111128 Ave neighs/atom = 55.564 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.321030540444, Press = 0.737046295436896 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3194.8092 -3194.8092 -3274.1555 -3274.1555 307.07868 307.07868 59362.317 59362.317 1098.7188 1098.7188 26000 -3199.5306 -3199.5306 -3275.1123 -3275.1123 292.50882 292.50882 59500.727 59500.727 472.31836 472.31836 Loop time of 12.6001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.365 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.335 | 12.335 | 12.335 | 0.0 | 97.89 Neigh | 0.060845 | 0.060845 | 0.060845 | 0.0 | 0.48 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 1.17 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111041 ave 111041 max 111041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111041 Ave neighs/atom = 55.5205 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.359540931098, Press = -1.91508094641407 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3199.5306 -3199.5306 -3275.1123 -3275.1123 292.50882 292.50882 59500.727 59500.727 472.31836 472.31836 27000 -3195.6048 -3195.6048 -3271.5724 -3271.5724 294.00247 294.00247 59698.293 59698.293 -356.89425 -356.89425 Loop time of 10.5838 on 1 procs for 1000 steps with 2000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.484 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.374 | 10.374 | 10.374 | 0.0 | 98.02 Neigh | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.25 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 1.21 Other | | 0.01101 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110943 ave 110943 max 110943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110943 Ave neighs/atom = 55.4715 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.465458828622, Press = -1.41989393721405 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3195.6048 -3195.6048 -3271.5724 -3271.5724 294.00247 294.00247 59698.293 59698.293 -356.89425 -356.89425 28000 -3201.5982 -3201.5982 -3274.2436 -3274.2436 281.14546 281.14546 59651.593 59651.593 -262.22903 -262.22903 Loop time of 10.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 8.085 ns/day, 2.968 hours/ns, 93.576 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 97.45 Neigh | 0.069508 | 0.069508 | 0.069508 | 0.0 | 0.65 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 1.56 Other | | 0.01076 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111060 ave 111060 max 111060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111060 Ave neighs/atom = 55.53 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 293.459152963031, Press = -0.179865443577718 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3201.5982 -3201.5982 -3274.2436 -3274.2436 281.14546 281.14546 59651.593 59651.593 -262.22903 -262.22903 29000 -3197.6941 -3197.6941 -3273.9692 -3273.9692 295.19253 295.19253 59535.648 59535.648 335.17887 335.17887 Loop time of 12.2909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.361 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 97.96 Neigh | 0.046239 | 0.046239 | 0.046239 | 0.0 | 0.38 Comm | 0.045184 | 0.045184 | 0.045184 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.21 Other | | 0.0107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110949 ave 110949 max 110949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110949 Ave neighs/atom = 55.4745 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.413246260267, Press = -0.178548034554907 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3197.6941 -3197.6941 -3273.9692 -3273.9692 295.19253 295.19253 59535.648 59535.648 335.17887 335.17887 30000 -3202.6624 -3202.6624 -3277.7328 -3277.7328 290.53021 290.53021 59481.855 59481.855 470.13 470.13 Loop time of 11.4457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.549 ns/day, 3.179 hours/ns, 87.369 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 97.30 Neigh | 0.0059829 | 0.0059829 | 0.0059829 | 0.0 | 0.05 Comm | 0.084632 | 0.084632 | 0.084632 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 1.64 Other | | 0.03121 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111034 ave 111034 max 111034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111034 Ave neighs/atom = 55.517 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.328279579332, Press = -1.30005020380102 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3202.6624 -3202.6624 -3277.7328 -3277.7328 290.53021 290.53021 59481.855 59481.855 470.13 470.13 31000 -3197.7854 -3197.7854 -3274.8475 -3274.8475 298.23849 298.23849 59810.616 59810.616 -827.29755 -827.29755 Loop time of 11.7951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.325 ns/day, 3.276 hours/ns, 84.781 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 98.02 Neigh | 0.058641 | 0.058641 | 0.058641 | 0.0 | 0.50 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1375 | 0.1375 | 0.1375 | 0.0 | 1.17 Other | | 0.01065 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110885 ave 110885 max 110885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110885 Ave neighs/atom = 55.4425 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.27601685674, Press = -1.70956646345223 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3197.7854 -3197.7854 -3274.8475 -3274.8475 298.23849 298.23849 59810.616 59810.616 -827.29755 -827.29755 32000 -3206.5997 -3206.5997 -3279.505 -3279.505 282.15112 282.15112 59683.801 59683.801 -483.22523 -483.22523 Loop time of 10.2073 on 1 procs for 1000 steps with 2000 atoms Performance: 8.465 ns/day, 2.835 hours/ns, 97.970 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8709 | 9.8709 | 9.8709 | 0.0 | 96.70 Neigh | 0.033178 | 0.033178 | 0.033178 | 0.0 | 0.33 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26688 | 0.26688 | 0.26688 | 0.0 | 2.61 Other | | 0.01087 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111107 ave 111107 max 111107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111107 Ave neighs/atom = 55.5535 Neighbor list builds = 10 Dangerous builds = 0 59601.784457126 LAMMPS calculation completed , Press = -1.99991951566836 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3179.3611 -3179.3611 -3266.1581 -3266.1581 335.91332 335.91332 59715.518 59715.518 -48.871156 -48.871156 33000 -3175.9715 -3175.9715 -3262.3941 -3262.3941 334.4644 334.4644 59754.459 59754.459 -156.58807 -156.58807 Loop time of 11.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.845 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.454 | 11.454 | 11.454 | 0.0 | 98.33 Neigh | 0.041573 | 0.041573 | 0.041573 | 0.0 | 0.36 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11724 | 0.11724 | 0.11724 | 0.0 | 1.01 Other | | 0.01055 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110840 ave 110840 max 110840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110840 Ave neighs/atom = 55.42 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.418577171664, Press = -0.384074295177473 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3175.9715 -3175.9715 -3262.3941 -3262.3941 334.4644 334.4644 59754.459 59754.459 -156.58807 -156.58807 34000 -3181.0911 -3181.0911 -3264.8627 -3264.8627 324.20476 324.20476 59617.315 59617.315 376.30332 376.30332 Loop time of 10.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 8.389 ns/day, 2.861 hours/ns, 97.099 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 97.59 Neigh | 0.064797 | 0.064797 | 0.064797 | 0.0 | 0.63 Comm | 0.065782 | 0.065782 | 0.065782 | 0.0 | 0.64 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 1.04 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110736 ave 110736 max 110736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110736 Ave neighs/atom = 55.368 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.43413876504, Press = -2.85641718532421 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3181.0911 -3181.0911 -3264.8627 -3264.8627 324.20476 324.20476 59617.315 59617.315 376.30332 376.30332 35000 -3177.7919 -3177.7919 -3262.462 -3262.462 327.68206 327.68206 59803.506 59803.506 -439.86252 -439.86252 Loop time of 8.96963 on 1 procs for 1000 steps with 2000 atoms Performance: 9.633 ns/day, 2.492 hours/ns, 111.487 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7665 | 8.7665 | 8.7665 | 0.0 | 97.74 Neigh | 0.040909 | 0.040909 | 0.040909 | 0.0 | 0.46 Comm | 0.045158 | 0.045158 | 0.045158 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10666 | 0.10666 | 0.10666 | 0.0 | 1.19 Other | | 0.01035 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110567 ave 110567 max 110567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110567 Ave neighs/atom = 55.2835 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.377291474047, Press = -0.447258933396666 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3177.7919 -3177.7919 -3262.462 -3262.462 327.68206 327.68206 59803.506 59803.506 -439.86252 -439.86252 36000 -3180.5865 -3180.5865 -3265.1592 -3265.1592 327.30491 327.30491 59575.382 59575.382 426.93321 426.93321 Loop time of 8.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 10.042 ns/day, 2.390 hours/ns, 116.228 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.358 | 8.358 | 8.358 | 0.0 | 97.14 Neigh | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.72 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 1.73 Other | | 0.01039 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110735 ave 110735 max 110735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110735 Ave neighs/atom = 55.3675 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.35885947179, Press = -2.04025052820481 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3180.5865 -3180.5865 -3265.1592 -3265.1592 327.30491 327.30491 59575.382 59575.382 426.93321 426.93321 37000 -3178.2172 -3178.2172 -3263.1157 -3263.1157 328.5657 328.5657 59801.528 59801.528 -431.45289 -431.45289 Loop time of 9.15289 on 1 procs for 1000 steps with 2000 atoms Performance: 9.440 ns/day, 2.542 hours/ns, 109.255 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8482 | 8.8482 | 8.8482 | 0.0 | 96.67 Neigh | 0.08961 | 0.08961 | 0.08961 | 0.0 | 0.98 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 1.73 Other | | 0.03057 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110605 ave 110605 max 110605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110605 Ave neighs/atom = 55.3025 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.396556542137, Press = -1.01236849805801 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3178.2172 -3178.2172 -3263.1157 -3263.1157 328.5657 328.5657 59801.528 59801.528 -431.45289 -431.45289 38000 -3176.7575 -3176.7575 -3264.9835 -3264.9835 341.4436 341.4436 59609.284 59609.284 448.27571 448.27571 Loop time of 10.863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.954 ns/day, 3.018 hours/ns, 92.055 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 97.54 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.95 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.18 Other | | 0.01044 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110597 ave 110597 max 110597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110597 Ave neighs/atom = 55.2985 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.430856920301, Press = -1.25704404437067 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3176.7575 -3176.7575 -3264.9835 -3264.9835 341.4436 341.4436 59609.284 59609.284 448.27571 448.27571 39000 -3180.9741 -3180.9741 -3264.777 -3264.777 324.32564 324.32564 59860.825 59860.825 -646.35959 -646.35959 Loop time of 10.1873 on 1 procs for 1000 steps with 2000 atoms Performance: 8.481 ns/day, 2.830 hours/ns, 98.161 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9591 | 9.9591 | 9.9591 | 0.0 | 97.76 Neigh | 0.044311 | 0.044311 | 0.044311 | 0.0 | 0.43 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.46 Other | | 0.01037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110658 ave 110658 max 110658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110658 Ave neighs/atom = 55.329 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.445793467367, Press = -1.34080118810508 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3180.9741 -3180.9741 -3264.777 -3264.777 324.32564 324.32564 59860.825 59860.825 -646.35959 -646.35959 40000 -3175.6037 -3175.6037 -3262.4639 -3262.4639 336.15804 336.15804 59438.836 59438.836 1251.6633 1251.6633 Loop time of 9.77645 on 1 procs for 1000 steps with 2000 atoms Performance: 8.838 ns/day, 2.716 hours/ns, 102.287 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4245 | 9.4245 | 9.4245 | 0.0 | 96.40 Neigh | 0.11209 | 0.11209 | 0.11209 | 0.0 | 1.15 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 2.08 Other | | 0.01034 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110897 ave 110897 max 110897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110897 Ave neighs/atom = 55.4485 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.428802921213, Press = -1.13188801474121 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3175.6037 -3175.6037 -3262.4639 -3262.4639 336.15804 336.15804 59438.836 59438.836 1251.6633 1251.6633 41000 -3179.3548 -3179.3548 -3265.7857 -3265.7857 334.49648 334.49648 59874.433 59874.433 -743.20636 -743.20636 Loop time of 9.08208 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.107 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8421 | 8.8421 | 8.8421 | 0.0 | 97.36 Neigh | 0.054936 | 0.054936 | 0.054936 | 0.0 | 0.60 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 1.20 Other | | 0.01029 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110574 ave 110574 max 110574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110574 Ave neighs/atom = 55.287 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 332.484255254169, Press = -1.34191025243327 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3179.3548 -3179.3548 -3265.7857 -3265.7857 334.49648 334.49648 59874.433 59874.433 -743.20636 -743.20636 42000 -3180.7758 -3180.7758 -3264.1046 -3264.1046 322.49113 322.49113 59566.153 59566.153 511.26174 511.26174 Loop time of 7.99729 on 1 procs for 1000 steps with 2000 atoms Performance: 10.804 ns/day, 2.221 hours/ns, 125.042 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8369 | 7.8369 | 7.8369 | 0.0 | 97.99 Neigh | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.46 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087971 | 0.087971 | 0.087971 | 0.0 | 1.10 Other | | 0.01033 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110779 ave 110779 max 110779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110779 Ave neighs/atom = 55.3895 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.513736880855, Press = -0.787406468424968 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3180.7758 -3180.7758 -3264.1046 -3264.1046 322.49113 322.49113 59566.153 59566.153 511.26174 511.26174 43000 -3176.8737 -3176.8737 -3262.7038 -3262.7038 332.1715 332.1715 59806.529 59806.529 -491.36541 -491.36541 Loop time of 9.48465 on 1 procs for 1000 steps with 2000 atoms Performance: 9.109 ns/day, 2.635 hours/ns, 105.434 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2106 | 9.2106 | 9.2106 | 0.0 | 97.11 Neigh | 0.068862 | 0.068862 | 0.068862 | 0.0 | 0.73 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 1.78 Other | | 0.0105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110474 ave 110474 max 110474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110474 Ave neighs/atom = 55.237 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.46283855975, Press = -1.47781019787057 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3176.8737 -3176.8737 -3262.7038 -3262.7038 332.1715 332.1715 59806.529 59806.529 -491.36541 -491.36541 44000 -3180.353 -3180.353 -3266.0231 -3266.0231 331.55193 331.55193 59570.957 59570.957 509.85537 509.85537 Loop time of 8.23636 on 1 procs for 1000 steps with 2000 atoms Performance: 10.490 ns/day, 2.288 hours/ns, 121.413 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9913 | 7.9913 | 7.9913 | 0.0 | 97.02 Neigh | 0.041552 | 0.041552 | 0.041552 | 0.0 | 0.50 Comm | 0.045392 | 0.045392 | 0.045392 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.55 Other | | 0.03032 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110910 ave 110910 max 110910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110910 Ave neighs/atom = 55.455 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.44172525955, Press = -0.292308067040977 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3180.353 -3180.353 -3266.0231 -3266.0231 331.55193 331.55193 59570.957 59570.957 509.85537 509.85537 45000 -3174.3306 -3174.3306 -3264.2962 -3264.2962 348.17619 348.17619 59825.694 59825.694 -501.66288 -501.66288 Loop time of 9.42978 on 1 procs for 1000 steps with 2000 atoms Performance: 9.162 ns/day, 2.619 hours/ns, 106.047 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1467 | 9.1467 | 9.1467 | 0.0 | 97.00 Neigh | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.74 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.89 Other | | 0.01041 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110483 ave 110483 max 110483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110483 Ave neighs/atom = 55.2415 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.441997446469, Press = -1.84702744732369 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3174.3306 -3174.3306 -3264.2962 -3264.2962 348.17619 348.17619 59825.694 59825.694 -501.66288 -501.66288 46000 -3179.0572 -3179.0572 -3266.1438 -3266.1438 337.03411 337.03411 59661.473 59661.473 173.5195 173.5195 Loop time of 10.8979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.761 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 96.59 Neigh | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.98 Comm | 0.065069 | 0.065069 | 0.065069 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18892 | 0.18892 | 0.18892 | 0.0 | 1.73 Other | | 0.01051 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110777 ave 110777 max 110777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110777 Ave neighs/atom = 55.3885 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.478945893579, Press = -0.37873501833138 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3179.0572 -3179.0572 -3266.1438 -3266.1438 337.03411 337.03411 59661.473 59661.473 173.5195 173.5195 47000 -3175.9337 -3175.9337 -3261.8218 -3261.8218 332.39551 332.39551 59720.412 59720.412 -33.505166 -33.505166 Loop time of 8.04911 on 1 procs for 1000 steps with 2000 atoms Performance: 10.734 ns/day, 2.236 hours/ns, 124.237 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8504 | 7.8504 | 7.8504 | 0.0 | 97.53 Neigh | 0.054374 | 0.054374 | 0.054374 | 0.0 | 0.68 Comm | 0.045872 | 0.045872 | 0.045872 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0881 | 0.0881 | 0.0881 | 0.0 | 1.09 Other | | 0.01033 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110544 ave 110544 max 110544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110544 Ave neighs/atom = 55.272 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.491146681185, Press = -1.24472069212173 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3175.9337 -3175.9337 -3261.8218 -3261.8218 332.39551 332.39551 59720.412 59720.412 -33.505166 -33.505166 48000 -3180.8446 -3180.8446 -3266.5454 -3266.5454 331.67091 331.67091 59668.383 59668.383 37.548838 37.548838 Loop time of 9.64532 on 1 procs for 1000 steps with 2000 atoms Performance: 8.958 ns/day, 2.679 hours/ns, 103.677 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3771 | 9.3771 | 9.3771 | 0.0 | 97.22 Neigh | 0.063992 | 0.063992 | 0.063992 | 0.0 | 0.66 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 1.75 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110801 ave 110801 max 110801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110801 Ave neighs/atom = 55.4005 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.459664604767, Press = -0.523184466429781 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3180.8446 -3180.8446 -3266.5454 -3266.5454 331.67091 331.67091 59668.383 59668.383 37.548838 37.548838 49000 -3176.9877 -3176.9877 -3262.4312 -3262.4312 330.67539 330.67539 59724.092 59724.092 -6.0323178 -6.0323178 Loop time of 9.11647 on 1 procs for 1000 steps with 2000 atoms Performance: 9.477 ns/day, 2.532 hours/ns, 109.692 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8855 | 8.8855 | 8.8855 | 0.0 | 97.47 Neigh | 0.067148 | 0.067148 | 0.067148 | 0.0 | 0.74 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088157 | 0.088157 | 0.088157 | 0.0 | 0.97 Other | | 0.03032 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110621 ave 110621 max 110621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110621 Ave neighs/atom = 55.3105 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.430231293413, Press = -1.50854068072759 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3176.9877 -3176.9877 -3262.4312 -3262.4312 330.67539 330.67539 59724.092 59724.092 -6.0323178 -6.0323178 50000 -3176.4104 -3176.4104 -3261.573 -3261.573 329.58817 329.58817 59751.196 59751.196 -38.2636 -38.2636 Loop time of 10.6247 on 1 procs for 1000 steps with 2000 atoms Performance: 8.132 ns/day, 2.951 hours/ns, 94.120 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 97.23 Neigh | 0.090258 | 0.090258 | 0.090258 | 0.0 | 0.85 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 1.58 Other | | 0.01037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110810 ave 110810 max 110810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110810 Ave neighs/atom = 55.405 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.427471326781, Press = 0.527154057496014 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3176.4104 -3176.4104 -3261.573 -3261.573 329.58817 329.58817 59751.196 59751.196 -38.2636 -38.2636 51000 -3179.4844 -3179.4844 -3266.7786 -3266.7786 337.83771 337.83771 59649.368 59649.368 217.26651 217.26651 Loop time of 9.41504 on 1 procs for 1000 steps with 2000 atoms Performance: 9.177 ns/day, 2.615 hours/ns, 106.213 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1244 | 9.1244 | 9.1244 | 0.0 | 96.91 Neigh | 0.06677 | 0.06677 | 0.06677 | 0.0 | 0.71 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 2.00 Other | | 0.01044 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110499 ave 110499 max 110499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110499 Ave neighs/atom = 55.2495 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.495919918869, Press = -1.6088244652498 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3179.4844 -3179.4844 -3266.7786 -3266.7786 337.83771 337.83771 59649.368 59649.368 217.26651 217.26651 52000 -3176.7166 -3176.7166 -3262.707 -3262.707 332.79163 332.79163 59747.214 59747.214 -237.04911 -237.04911 Loop time of 9.06252 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.345 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8129 | 8.8129 | 8.8129 | 0.0 | 97.25 Neigh | 0.055783 | 0.055783 | 0.055783 | 0.0 | 0.62 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.53 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110630 ave 110630 max 110630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110630 Ave neighs/atom = 55.315 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.53892900633, Press = -0.473668265296032 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3176.7166 -3176.7166 -3262.707 -3262.707 332.79163 332.79163 59747.214 59747.214 -237.04911 -237.04911 53000 -3175.4302 -3175.4302 -3263.2367 -3263.2367 339.81995 339.81995 59667.957 59667.957 196.47031 196.47031 Loop time of 9.87013 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.316 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5849 | 9.5849 | 9.5849 | 0.0 | 97.11 Neigh | 0.061971 | 0.061971 | 0.061971 | 0.0 | 0.63 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 1.70 Other | | 0.01042 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110562 ave 110562 max 110562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110562 Ave neighs/atom = 55.281 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.567561739905, Press = -1.12714569680627 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3175.4302 -3175.4302 -3263.2367 -3263.2367 339.81995 339.81995 59667.957 59667.957 196.47031 196.47031 54000 -3176.9314 -3176.9314 -3263.7864 -3263.7864 336.13753 336.13753 59819.007 59819.007 -520.16227 -520.16227 Loop time of 9.16605 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.098 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9036 | 8.9036 | 8.9036 | 0.0 | 97.14 Neigh | 0.077819 | 0.077819 | 0.077819 | 0.0 | 0.85 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.40 Other | | 0.01069 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110543 ave 110543 max 110543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110543 Ave neighs/atom = 55.2715 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.507979084808, Press = -0.481680502774184 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3176.9314 -3176.9314 -3263.7864 -3263.7864 336.13753 336.13753 59819.007 59819.007 -520.16227 -520.16227 55000 -3179.1177 -3179.1177 -3265.5314 -3265.5314 334.43 334.43 59477.147 59477.147 949.13273 949.13273 Loop time of 10.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 8.284 ns/day, 2.897 hours/ns, 95.881 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 96.83 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.22 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 1.42 Other | | 0.03055 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110882 ave 110882 max 110882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110882 Ave neighs/atom = 55.441 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.529067817843, Press = -1.593720695669 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3179.1177 -3179.1177 -3265.5314 -3265.5314 334.43 334.43 59477.147 59477.147 949.13273 949.13273 56000 -3173.5096 -3173.5096 -3261.3024 -3261.3024 339.76724 339.76724 59917.262 59917.262 -826.57266 -826.57266 Loop time of 9.84149 on 1 procs for 1000 steps with 2000 atoms Performance: 8.779 ns/day, 2.734 hours/ns, 101.611 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4283 | 9.4283 | 9.4283 | 0.0 | 95.80 Neigh | 0.068289 | 0.068289 | 0.068289 | 0.0 | 0.69 Comm | 0.065616 | 0.065616 | 0.065616 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.53 Other | | 0.0306 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110695 ave 110695 max 110695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110695 Ave neighs/atom = 55.3475 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.577472659357, Press = -0.163575460730339 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3173.5096 -3173.5096 -3261.3024 -3261.3024 339.76724 339.76724 59917.262 59917.262 -826.57266 -826.57266 57000 -3178.4908 -3178.4908 -3262.3493 -3262.3493 324.54104 324.54104 59592.642 59592.642 572.18124 572.18124 Loop time of 10.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 8.458 ns/day, 2.838 hours/ns, 97.889 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9479 | 9.9479 | 9.9479 | 0.0 | 97.38 Neigh | 0.085404 | 0.085404 | 0.085404 | 0.0 | 0.84 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12643 | 0.12643 | 0.12643 | 0.0 | 1.24 Other | | 0.03042 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110698 ave 110698 max 110698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110698 Ave neighs/atom = 55.349 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.625622470627, Press = -0.926887647730388 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3178.4908 -3178.4908 -3262.3493 -3262.3493 324.54104 324.54104 59592.642 59592.642 572.18124 572.18124 58000 -3177.9745 -3177.9745 -3264.5162 -3264.5162 334.92525 334.92525 59802.343 59802.343 -397.42938 -397.42938 Loop time of 8.66437 on 1 procs for 1000 steps with 2000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.415 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4593 | 8.4593 | 8.4593 | 0.0 | 97.63 Neigh | 0.060787 | 0.060787 | 0.060787 | 0.0 | 0.70 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 1.25 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110776 ave 110776 max 110776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110776 Ave neighs/atom = 55.388 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.65377209766, Press = -0.399152511910121 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3177.9745 -3177.9745 -3264.5162 -3264.5162 334.92525 334.92525 59802.343 59802.343 -397.42938 -397.42938 59000 -3177.7063 -3177.7063 -3264.7976 -3264.7976 337.05235 337.05235 59617.035 59617.035 320.67484 320.67484 Loop time of 9.79259 on 1 procs for 1000 steps with 2000 atoms Performance: 8.823 ns/day, 2.720 hours/ns, 102.118 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5153 | 9.5153 | 9.5153 | 0.0 | 97.17 Neigh | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.73 Comm | 0.045784 | 0.045784 | 0.045784 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.53 Other | | 0.01051 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110772 ave 110772 max 110772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110772 Ave neighs/atom = 55.386 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.654277152702, Press = -0.877531046675923 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3177.7063 -3177.7063 -3264.7976 -3264.7976 337.05235 337.05235 59617.035 59617.035 320.67484 320.67484 60000 -3177.2819 -3177.2819 -3264.4889 -3264.4889 337.50009 337.50009 59854.144 59854.144 -571.10289 -571.10289 Loop time of 9.31661 on 1 procs for 1000 steps with 2000 atoms Performance: 9.274 ns/day, 2.588 hours/ns, 107.335 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1481 | 9.1481 | 9.1481 | 0.0 | 98.19 Neigh | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.49 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087733 | 0.087733 | 0.087733 | 0.0 | 0.94 Other | | 0.01058 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110665 ave 110665 max 110665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110665 Ave neighs/atom = 55.3325 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.630838499477, Press = -0.387722733154149 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3177.2819 -3177.2819 -3264.4889 -3264.4889 337.50009 337.50009 59854.144 59854.144 -571.10289 -571.10289 61000 -3177.3842 -3177.3842 -3263.3506 -3263.3506 332.69896 332.69896 59496.293 59496.293 1001.4063 1001.4063 Loop time of 9.10284 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.529 hours/ns, 109.856 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.845 | 8.845 | 8.845 | 0.0 | 97.17 Neigh | 0.074704 | 0.074704 | 0.074704 | 0.0 | 0.82 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 1.39 Other | | 0.03046 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110835 ave 110835 max 110835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110835 Ave neighs/atom = 55.4175 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.595519046655, Press = -0.755861972126308 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3177.3842 -3177.3842 -3263.3506 -3263.3506 332.69896 332.69896 59496.293 59496.293 1001.4063 1001.4063 62000 -3179.5623 -3179.5623 -3266.862 -3266.862 337.85855 337.85855 59908.01 59908.01 -954.88848 -954.88848 Loop time of 9.70525 on 1 procs for 1000 steps with 2000 atoms Performance: 8.902 ns/day, 2.696 hours/ns, 103.037 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4091 | 9.4091 | 9.4091 | 0.0 | 96.95 Neigh | 0.071589 | 0.071589 | 0.071589 | 0.0 | 0.74 Comm | 0.085601 | 0.085601 | 0.085601 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.32 Other | | 0.01042 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110600 ave 110600 max 110600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110600 Ave neighs/atom = 55.3 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.60976821918, Press = -0.518700381180702 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3179.5623 -3179.5623 -3266.862 -3266.862 337.85855 337.85855 59908.01 59908.01 -954.88848 -954.88848 63000 -3175.6147 -3175.6147 -3261.1857 -3261.1857 331.16893 331.16893 59638.794 59638.794 286.77566 286.77566 Loop time of 8.63837 on 1 procs for 1000 steps with 2000 atoms Performance: 10.002 ns/day, 2.400 hours/ns, 115.763 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3153 | 8.3153 | 8.3153 | 0.0 | 96.26 Neigh | 0.08853 | 0.08853 | 0.08853 | 0.0 | 1.02 Comm | 0.045659 | 0.045659 | 0.045659 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 2.07 Other | | 0.01032 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110604 ave 110604 max 110604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110604 Ave neighs/atom = 55.302 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.63720456085, Press = -0.57445154861259 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3175.6147 -3175.6147 -3261.1857 -3261.1857 331.16893 331.16893 59638.794 59638.794 286.77566 286.77566 64000 -3178.5151 -3178.5151 -3267.7218 -3267.7218 345.23914 345.23914 59731.136 59731.136 -134.71055 -134.71055 Loop time of 9.53803 on 1 procs for 1000 steps with 2000 atoms Performance: 9.058 ns/day, 2.649 hours/ns, 104.843 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2133 | 9.2133 | 9.2133 | 0.0 | 96.60 Neigh | 0.04003 | 0.04003 | 0.04003 | 0.0 | 0.42 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22833 | 0.22833 | 0.22833 | 0.0 | 2.39 Other | | 0.01054 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110725 ave 110725 max 110725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110725 Ave neighs/atom = 55.3625 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.66812915466, Press = -0.667745026663296 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3178.5151 -3178.5151 -3267.7218 -3267.7218 345.23914 345.23914 59731.136 59731.136 -134.71055 -134.71055 65000 -3178.3631 -3178.3631 -3265.1211 -3265.1211 335.7628 335.7628 59639.271 59639.271 324.09679 324.09679 Loop time of 8.43122 on 1 procs for 1000 steps with 2000 atoms Performance: 10.248 ns/day, 2.342 hours/ns, 118.607 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1452 | 8.1452 | 8.1452 | 0.0 | 96.61 Neigh | 0.082487 | 0.082487 | 0.082487 | 0.0 | 0.98 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 1.99 Other | | 0.01041 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110667 ave 110667 max 110667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110667 Ave neighs/atom = 55.3335 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.729936171576, Press = -0.543548452421112 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3178.3631 -3178.3631 -3265.1211 -3265.1211 335.7628 335.7628 59639.271 59639.271 324.09679 324.09679 66000 -3175.041 -3175.041 -3261.8955 -3261.8955 336.13592 336.13592 59870.046 59870.046 -609.40777 -609.40777 Loop time of 8.11982 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.256 hours/ns, 123.155 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9516 | 7.9516 | 7.9516 | 0.0 | 97.93 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 0.31 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.33 Other | | 0.01055 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110500 ave 110500 max 110500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110500 Ave neighs/atom = 55.25 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.748093716471, Press = -0.754842479718605 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3175.041 -3175.041 -3261.8955 -3261.8955 336.13592 336.13592 59870.046 59870.046 -609.40777 -609.40777 67000 -3178.6226 -3178.6226 -3264.0397 -3264.0397 330.57278 330.57278 59571.582 59571.582 535.19319 535.19319 Loop time of 8.86002 on 1 procs for 1000 steps with 2000 atoms Performance: 9.752 ns/day, 2.461 hours/ns, 112.867 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5476 | 8.5476 | 8.5476 | 0.0 | 96.47 Neigh | 0.047924 | 0.047924 | 0.047924 | 0.0 | 0.54 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 2.35 Other | | 0.01042 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110850 ave 110850 max 110850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110850 Ave neighs/atom = 55.425 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.744493372186, Press = -0.274110393868759 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3178.6226 -3178.6226 -3264.0397 -3264.0397 330.57278 330.57278 59571.582 59571.582 535.19319 535.19319 68000 -3179.8616 -3179.8616 -3265.235 -3265.235 330.40388 330.40388 59813.346 59813.346 -510.81603 -510.81603 Loop time of 8.70787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.839 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.487 | 8.487 | 8.487 | 0.0 | 97.46 Neigh | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.85 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.29 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 1.28 Other | | 0.01017 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110629 ave 110629 max 110629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110629 Ave neighs/atom = 55.3145 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.758981285199, Press = -0.937914534015676 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3179.8616 -3179.8616 -3265.235 -3265.235 330.40388 330.40388 59813.346 59813.346 -510.81603 -510.81603 69000 -3177.5192 -3177.5192 -3263.2688 -3263.2688 331.85971 331.85971 59646.442 59646.442 319.06783 319.06783 Loop time of 8.53525 on 1 procs for 1000 steps with 2000 atoms Performance: 10.123 ns/day, 2.371 hours/ns, 117.161 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3254 | 8.3254 | 8.3254 | 0.0 | 97.54 Neigh | 0.066683 | 0.066683 | 0.066683 | 0.0 | 0.78 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 1.26 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110822 ave 110822 max 110822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110822 Ave neighs/atom = 55.411 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.748792649019, Press = -0.173702693643714 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3177.5192 -3177.5192 -3263.2688 -3263.2688 331.85971 331.85971 59646.442 59646.442 319.06783 319.06783 70000 -3178.1309 -3178.1309 -3265.2319 -3265.2319 337.08994 337.08994 59727.289 59727.289 -156.11336 -156.11336 Loop time of 8.61657 on 1 procs for 1000 steps with 2000 atoms Performance: 10.027 ns/day, 2.393 hours/ns, 116.055 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3854 | 8.3854 | 8.3854 | 0.0 | 97.32 Neigh | 0.049952 | 0.049952 | 0.049952 | 0.0 | 0.58 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12867 | 0.12867 | 0.12867 | 0.0 | 1.49 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110609 ave 110609 max 110609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110609 Ave neighs/atom = 55.3045 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.783478305386, Press = -0.878392194644548 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3178.1309 -3178.1309 -3265.2319 -3265.2319 337.08994 337.08994 59727.289 59727.289 -156.11336 -156.11336 71000 -3172.3572 -3172.3572 -3261.0956 -3261.0956 343.42674 343.42674 59742.769 59742.769 -5.66935 -5.66935 Loop time of 10.636 on 1 procs for 1000 steps with 2000 atoms Performance: 8.123 ns/day, 2.954 hours/ns, 94.020 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 96.54 Neigh | 0.083568 | 0.083568 | 0.083568 | 0.0 | 0.79 Comm | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.80 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.58 Other | | 0.03047 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110697 ave 110697 max 110697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110697 Ave neighs/atom = 55.3485 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.804754449458, Press = -0.106943303587331 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3172.3572 -3172.3572 -3261.0956 -3261.0956 343.42674 343.42674 59742.769 59742.769 -5.66935 -5.66935 72000 -3178.8531 -3178.8531 -3264.0191 -3264.0191 329.60148 329.60148 59699.595 59699.595 24.956422 24.956422 Loop time of 9.58123 on 1 procs for 1000 steps with 2000 atoms Performance: 9.018 ns/day, 2.661 hours/ns, 104.371 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3308 | 9.3308 | 9.3308 | 0.0 | 97.39 Neigh | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.49 Comm | 0.085557 | 0.085557 | 0.085557 | 0.0 | 0.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 1.12 Other | | 0.01056 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110658 ave 110658 max 110658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110658 Ave neighs/atom = 55.329 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.856877069157, Press = -1.30987975097688 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3178.8531 -3178.8531 -3264.0191 -3264.0191 329.60148 329.60148 59699.595 59699.595 24.956422 24.956422 73000 -3177.6212 -3177.6212 -3264.4961 -3264.4961 336.21474 336.21474 59719.78 59719.78 -73.667883 -73.667883 Loop time of 9.10513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.489 ns/day, 2.529 hours/ns, 109.828 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8279 | 8.8279 | 8.8279 | 0.0 | 96.95 Neigh | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.59 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18737 | 0.18737 | 0.18737 | 0.0 | 2.06 Other | | 0.01037 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110789 ave 110789 max 110789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110789 Ave neighs/atom = 55.3945 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.8929126961, Press = -0.0274222207815045 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3177.6212 -3177.6212 -3264.4961 -3264.4961 336.21474 336.21474 59719.78 59719.78 -73.667883 -73.667883 74000 -3181.8126 -3181.8126 -3265.0439 -3265.0439 322.11382 322.11382 59633.316 59633.316 238.55188 238.55188 Loop time of 7.94031 on 1 procs for 1000 steps with 2000 atoms Performance: 10.881 ns/day, 2.206 hours/ns, 125.940 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.746 | 7.746 | 7.746 | 0.0 | 97.55 Neigh | 0.050838 | 0.050838 | 0.050838 | 0.0 | 0.64 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.36 Other | | 0.01037 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110618 ave 110618 max 110618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110618 Ave neighs/atom = 55.309 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.907437403996, Press = -0.737023844009471 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3181.8126 -3181.8126 -3265.0439 -3265.0439 322.11382 322.11382 59633.316 59633.316 238.55188 238.55188 75000 -3176.4444 -3176.4444 -3263.4332 -3263.4332 336.65543 336.65543 59793.31 59793.31 -300.9483 -300.9483 Loop time of 8.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 10.651 ns/day, 2.253 hours/ns, 123.279 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.932 | 7.932 | 7.932 | 0.0 | 97.78 Neigh | 0.037067 | 0.037067 | 0.037067 | 0.0 | 0.46 Comm | 0.0449 | 0.0449 | 0.0449 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087467 | 0.087467 | 0.087467 | 0.0 | 1.08 Other | | 0.01026 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110760 ave 110760 max 110760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110760 Ave neighs/atom = 55.38 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.88742684559, Press = -0.229192159618096 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3176.4444 -3176.4444 -3263.4332 -3263.4332 336.65543 336.65543 59793.31 59793.31 -300.9483 -300.9483 76000 -3178.4564 -3178.4564 -3263.833 -3263.833 330.41652 330.41652 59631.019 59631.019 323.4328 323.4328 Loop time of 8.65868 on 1 procs for 1000 steps with 2000 atoms Performance: 9.978 ns/day, 2.405 hours/ns, 115.491 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3509 | 8.3509 | 8.3509 | 0.0 | 96.45 Neigh | 0.083025 | 0.083025 | 0.083025 | 0.0 | 0.96 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.95 Other | | 0.01035 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110610 ave 110610 max 110610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110610 Ave neighs/atom = 55.305 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.88747472702, Press = -0.700571246199631 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3178.4564 -3178.4564 -3263.833 -3263.833 330.41652 330.41652 59631.019 59631.019 323.4328 323.4328 77000 -3175.7818 -3175.7818 -3262.7181 -3262.7181 336.45259 336.45259 59887.357 59887.357 -595.85758 -595.85758 Loop time of 9.77765 on 1 procs for 1000 steps with 2000 atoms Performance: 8.836 ns/day, 2.716 hours/ns, 102.274 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4407 | 9.4407 | 9.4407 | 0.0 | 96.55 Neigh | 0.092482 | 0.092482 | 0.092482 | 0.0 | 0.95 Comm | 0.065619 | 0.065619 | 0.065619 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 1.52 Other | | 0.03044 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110579 ave 110579 max 110579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110579 Ave neighs/atom = 55.2895 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.905777524348, Press = -0.221972027997655 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3175.7818 -3175.7818 -3262.7181 -3262.7181 336.45259 336.45259 59887.357 59887.357 -595.85758 -595.85758 78000 -3178.2827 -3178.2827 -3262.8997 -3262.8997 327.47672 327.47672 59347.321 59347.321 1584.1694 1584.1694 Loop time of 8.56393 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.769 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.343 | 8.343 | 8.343 | 0.0 | 97.42 Neigh | 0.066603 | 0.066603 | 0.066603 | 0.0 | 0.78 Comm | 0.045097 | 0.045097 | 0.045097 | 0.0 | 0.53 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.098408 | 0.098408 | 0.098408 | 0.0 | 1.15 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110734 ave 110734 max 110734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110734 Ave neighs/atom = 55.367 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.901321893706, Press = -0.845294480339028 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3178.2827 -3178.2827 -3262.8997 -3262.8997 327.47672 327.47672 59347.321 59347.321 1584.1694 1584.1694 79000 -3178.2188 -3178.2188 -3263.1839 -3263.1839 328.82395 328.82395 59838.41 59838.41 -627.0198 -627.0198 Loop time of 7.592 on 1 procs for 1000 steps with 2000 atoms Performance: 11.380 ns/day, 2.109 hours/ns, 131.718 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3962 | 7.3962 | 7.3962 | 0.0 | 97.42 Neigh | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.69 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.42 Other | | 0.01011 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110685 ave 110685 max 110685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110685 Ave neighs/atom = 55.3425 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.904458731686, Press = -0.370911377839355 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3178.2188 -3178.2188 -3263.1839 -3263.1839 328.82395 328.82395 59838.41 59838.41 -627.0198 -627.0198 80000 -3173.6425 -3173.6425 -3260.9296 -3260.9296 337.81014 337.81014 59647.35 59647.35 263.89955 263.89955 Loop time of 7.79232 on 1 procs for 1000 steps with 2000 atoms Performance: 11.088 ns/day, 2.165 hours/ns, 128.331 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 96.85 Neigh | 0.042211 | 0.042211 | 0.042211 | 0.0 | 0.54 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 1.89 Other | | 0.01025 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110679 ave 110679 max 110679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110679 Ave neighs/atom = 55.3395 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.926560579144, Press = -0.407817495388243 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3173.6425 -3173.6425 -3260.9296 -3260.9296 337.81014 337.81014 59647.35 59647.35 263.89955 263.89955 81000 -3179.1587 -3179.1587 -3264.4246 -3264.4246 329.98762 329.98762 59802.099 59802.099 -465.69715 -465.69715 Loop time of 8.72799 on 1 procs for 1000 steps with 2000 atoms Performance: 9.899 ns/day, 2.424 hours/ns, 114.574 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5442 | 8.5442 | 8.5442 | 0.0 | 97.89 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.43 Comm | 0.046421 | 0.046421 | 0.046421 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089117 | 0.089117 | 0.089117 | 0.0 | 1.02 Other | | 0.01066 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110578 ave 110578 max 110578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110578 Ave neighs/atom = 55.289 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.947919777307, Press = -0.47997268867512 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3179.1587 -3179.1587 -3264.4246 -3264.4246 329.98762 329.98762 59802.099 59802.099 -465.69715 -465.69715 82000 -3183.3251 -3183.3251 -3267.1889 -3267.1889 324.56155 324.56155 59491.205 59491.205 762.08246 762.08246 Loop time of 8.03021 on 1 procs for 1000 steps with 2000 atoms Performance: 10.759 ns/day, 2.231 hours/ns, 124.530 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8159 | 7.8159 | 7.8159 | 0.0 | 97.33 Neigh | 0.050494 | 0.050494 | 0.050494 | 0.0 | 0.63 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.60 Other | | 0.01032 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110866 ave 110866 max 110866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110866 Ave neighs/atom = 55.433 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.947091177318, Press = -0.22497103418212 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3183.3251 -3183.3251 -3267.1889 -3267.1889 324.56155 324.56155 59491.205 59491.205 762.08246 762.08246 83000 -3175.2394 -3175.2394 -3263.3526 -3263.3526 341.00702 341.00702 59960.437 59960.437 -1050.7901 -1050.7901 Loop time of 8.09399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.675 ns/day, 2.248 hours/ns, 123.548 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8176 | 7.8176 | 7.8176 | 0.0 | 96.58 Neigh | 0.072334 | 0.072334 | 0.072334 | 0.0 | 0.89 Comm | 0.045582 | 0.045582 | 0.045582 | 0.0 | 0.56 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 1.83 Other | | 0.01029 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110361 ave 110361 max 110361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110361 Ave neighs/atom = 55.1805 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.927334767705, Press = -0.696978134957058 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3175.2394 -3175.2394 -3263.3526 -3263.3526 341.00702 341.00702 59960.437 59960.437 -1050.7901 -1050.7901 84000 -3175.7474 -3175.7474 -3266.4092 -3266.4092 350.87067 350.87067 59615.854 59615.854 424.94841 424.94841 Loop time of 8.81248 on 1 procs for 1000 steps with 2000 atoms Performance: 9.804 ns/day, 2.448 hours/ns, 113.475 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5089 | 8.5089 | 8.5089 | 0.0 | 96.56 Neigh | 0.078172 | 0.078172 | 0.078172 | 0.0 | 0.89 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18945 | 0.18945 | 0.18945 | 0.0 | 2.15 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110775 ave 110775 max 110775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110775 Ave neighs/atom = 55.3875 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 332.929831339583, Press = -0.266714779610005 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3175.7474 -3175.7474 -3266.4092 -3266.4092 350.87067 350.87067 59615.854 59615.854 424.94841 424.94841 85000 -3179.7328 -3179.7328 -3264.6141 -3264.6141 328.49917 328.49917 59768.789 59768.789 -252.85309 -252.85309 Loop time of 7.87892 on 1 procs for 1000 steps with 2000 atoms Performance: 10.966 ns/day, 2.189 hours/ns, 126.921 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.714 | 7.714 | 7.714 | 0.0 | 97.91 Neigh | 0.039319 | 0.039319 | 0.039319 | 0.0 | 0.50 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089702 | 0.089702 | 0.089702 | 0.0 | 1.14 Other | | 0.01056 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110624 ave 110624 max 110624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110624 Ave neighs/atom = 55.312 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.900902924407, Press = -0.407260926198727 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3179.7328 -3179.7328 -3264.6141 -3264.6141 328.49917 328.49917 59768.789 59768.789 -252.85309 -252.85309 86000 -3178.3889 -3178.3889 -3264.5498 -3264.5498 333.45163 333.45163 59650.612 59650.612 233.74903 233.74903 Loop time of 7.69482 on 1 procs for 1000 steps with 2000 atoms Performance: 11.228 ns/day, 2.137 hours/ns, 129.958 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4997 | 7.4997 | 7.4997 | 0.0 | 97.46 Neigh | 0.031701 | 0.031701 | 0.031701 | 0.0 | 0.41 Comm | 0.044957 | 0.044957 | 0.044957 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10791 | 0.10791 | 0.10791 | 0.0 | 1.40 Other | | 0.01054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110554 ave 110554 max 110554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110554 Ave neighs/atom = 55.277 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.883440449631, Press = -0.22339370963621 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3178.3889 -3178.3889 -3264.5498 -3264.5498 333.45163 333.45163 59650.612 59650.612 233.74903 233.74903 87000 -3174.778 -3174.778 -3262.9124 -3262.9124 341.08908 341.08908 59822.038 59822.038 -384.51119 -384.51119 Loop time of 8.54411 on 1 procs for 1000 steps with 2000 atoms Performance: 10.112 ns/day, 2.373 hours/ns, 117.040 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3244 | 8.3244 | 8.3244 | 0.0 | 97.43 Neigh | 0.035345 | 0.035345 | 0.035345 | 0.0 | 0.41 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.73 Other | | 0.01067 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110549 ave 110549 max 110549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110549 Ave neighs/atom = 55.2745 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.875861432705, Press = -0.779065893612778 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3174.778 -3174.778 -3262.9124 -3262.9124 341.08908 341.08908 59822.038 59822.038 -384.51119 -384.51119 88000 -3179.196 -3179.196 -3262.7875 -3262.7875 323.50807 323.50807 59628.413 59628.413 303.30025 303.30025 Loop time of 8.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 10.486 ns/day, 2.289 hours/ns, 121.367 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9629 | 7.9629 | 7.9629 | 0.0 | 96.64 Neigh | 0.09316 | 0.09316 | 0.09316 | 0.0 | 1.13 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.80 Other | | 0.01012 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110891 ave 110891 max 110891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110891 Ave neighs/atom = 55.4455 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 332.905845848309, Press = 0.287027970798581 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3179.196 -3179.196 -3262.7875 -3262.7875 323.50807 323.50807 59628.413 59628.413 303.30025 303.30025 89000 -3178.2419 -3178.2419 -3265.8311 -3265.8311 338.97922 338.97922 59712.235 59712.235 -5.6616515 -5.6616515 Loop time of 9.5877 on 1 procs for 1000 steps with 2000 atoms Performance: 9.012 ns/day, 2.663 hours/ns, 104.300 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.332 | 9.332 | 9.332 | 0.0 | 97.33 Neigh | 0.050246 | 0.050246 | 0.050246 | 0.0 | 0.52 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 1.76 Other | | 0.01047 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110796 ave 110796 max 110796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110796 Ave neighs/atom = 55.398 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.918924436737, Press = -0.660018995777692 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3178.2419 -3178.2419 -3265.8311 -3265.8311 338.97922 338.97922 59712.235 59712.235 -5.6616515 -5.6616515 90000 -3178.294 -3178.294 -3264.6353 -3264.6353 334.14967 334.14967 59741.66 59741.66 -59.417715 -59.417715 Loop time of 8.81151 on 1 procs for 1000 steps with 2000 atoms Performance: 9.805 ns/day, 2.448 hours/ns, 113.488 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.616 | 8.616 | 8.616 | 0.0 | 97.78 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 0.46 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088896 | 0.088896 | 0.088896 | 0.0 | 1.01 Other | | 0.03051 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110773 ave 110773 max 110773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110773 Ave neighs/atom = 55.3865 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.883488179928, Press = -0.169806704432144 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3178.294 -3178.294 -3264.6353 -3264.6353 334.14967 334.14967 59741.66 59741.66 -59.417715 -59.417715 91000 -3180.1109 -3180.1109 -3264.7451 -3264.7451 327.54327 327.54327 59695.299 59695.299 -1.1580168 -1.1580168 Loop time of 8.94669 on 1 procs for 1000 steps with 2000 atoms Performance: 9.657 ns/day, 2.485 hours/ns, 111.773 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6629 | 8.6629 | 8.6629 | 0.0 | 96.83 Neigh | 0.083485 | 0.083485 | 0.083485 | 0.0 | 0.93 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.42 Other | | 0.01024 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110684 ave 110684 max 110684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110684 Ave neighs/atom = 55.342 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.881238988888, Press = -0.490087307905801 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3180.1109 -3180.1109 -3264.7451 -3264.7451 327.54327 327.54327 59695.299 59695.299 -1.1580168 -1.1580168 92000 -3176.8473 -3176.8473 -3263.2816 -3263.2816 334.50996 334.50996 59784.644 59784.644 -290.90839 -290.90839 Loop time of 8.20829 on 1 procs for 1000 steps with 2000 atoms Performance: 10.526 ns/day, 2.280 hours/ns, 121.828 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0175 | 8.0175 | 8.0175 | 0.0 | 97.68 Neigh | 0.02579 | 0.02579 | 0.02579 | 0.0 | 0.31 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 1.34 Other | | 0.01045 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110611 ave 110611 max 110611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110611 Ave neighs/atom = 55.3055 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.844254527632, Press = -0.139908895745142 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3176.8473 -3176.8473 -3263.2816 -3263.2816 334.50996 334.50996 59784.644 59784.644 -290.90839 -290.90839 93000 -3179.0696 -3179.0696 -3265.8021 -3265.8021 335.66366 335.66366 59529.057 59529.057 739.82239 739.82239 Loop time of 7.98792 on 1 procs for 1000 steps with 2000 atoms Performance: 10.816 ns/day, 2.219 hours/ns, 125.189 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7794 | 7.7794 | 7.7794 | 0.0 | 97.39 Neigh | 0.066365 | 0.066365 | 0.066365 | 0.0 | 0.83 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 1.34 Other | | 0.01018 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110900 ave 110900 max 110900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110900 Ave neighs/atom = 55.45 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.850136929736, Press = -0.693263057513853 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -3179.0696 -3179.0696 -3265.8021 -3265.8021 335.66366 335.66366 59529.057 59529.057 739.82239 739.82239 94000 -3173.9804 -3173.9804 -3261.2098 -3261.2098 337.58689 337.58689 59906.237 59906.237 -671.60515 -671.60515 Loop time of 9.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 9.485 ns/day, 2.530 hours/ns, 109.780 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8646 | 8.8646 | 8.8646 | 0.0 | 97.32 Neigh | 0.061013 | 0.061013 | 0.061013 | 0.0 | 0.67 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 1.62 Other | | 0.01039 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110681 ave 110681 max 110681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110681 Ave neighs/atom = 55.3405 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.882346253648, Press = -0.0439546162312418 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -3173.9804 -3173.9804 -3261.2098 -3261.2098 337.58689 337.58689 59906.237 59906.237 -671.60515 -671.60515 95000 -3178.2339 -3178.2339 -3263.6129 -3263.6129 330.42577 330.42577 59611.21 59611.21 434.85878 434.85878 Loop time of 8.76439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.858 ns/day, 2.435 hours/ns, 114.098 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5741 | 8.5741 | 8.5741 | 0.0 | 97.83 Neigh | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.44 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1069 | 0.1069 | 0.1069 | 0.0 | 1.22 Other | | 0.01042 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110821 ave 110821 max 110821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110821 Ave neighs/atom = 55.4105 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.890849160272, Press = -0.409067847987376 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -3178.2339 -3178.2339 -3263.6129 -3263.6129 330.42577 330.42577 59611.21 59611.21 434.85878 434.85878 96000 -3178.682 -3178.682 -3264.771 -3264.771 333.17308 333.17308 59808.261 59808.261 -461.3364 -461.3364 Loop time of 9.06332 on 1 procs for 1000 steps with 2000 atoms Performance: 9.533 ns/day, 2.518 hours/ns, 110.335 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.746 | 8.746 | 8.746 | 0.0 | 96.50 Neigh | 0.054606 | 0.054606 | 0.054606 | 0.0 | 0.60 Comm | 0.084984 | 0.084984 | 0.084984 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.84 Other | | 0.01062 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110666 ave 110666 max 110666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110666 Ave neighs/atom = 55.333 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.904424962668, Press = -0.18412738232629 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -3178.682 -3178.682 -3264.771 -3264.771 333.17308 333.17308 59808.261 59808.261 -461.3364 -461.3364 97000 -3177.062 -3177.062 -3263.6161 -3263.6161 334.97301 334.97301 59532.616 59532.616 667.00512 667.00512 Loop time of 8.66526 on 1 procs for 1000 steps with 2000 atoms Performance: 9.971 ns/day, 2.407 hours/ns, 115.403 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3865 | 8.3865 | 8.3865 | 0.0 | 96.78 Neigh | 0.10579 | 0.10579 | 0.10579 | 0.0 | 1.22 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 1.59 Other | | 0.01021 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110737 ave 110737 max 110737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110737 Ave neighs/atom = 55.3685 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.89003441177, Press = -0.339432554412791 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -3177.062 -3177.062 -3263.6161 -3263.6161 334.97301 334.97301 59532.616 59532.616 667.00512 667.00512 98000 -3181.9181 -3181.9181 -3266.6631 -3266.6631 327.97192 327.97192 59827.989 59827.989 -574.12593 -574.12593 Loop time of 8.90448 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.473 hours/ns, 112.303 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6322 | 8.6322 | 8.6322 | 0.0 | 96.94 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 1.22 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.51 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 1.20 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110822 ave 110822 max 110822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110822 Ave neighs/atom = 55.411 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.881493002846, Press = -0.27598303848722 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -3181.9181 -3181.9181 -3266.6631 -3266.6631 327.97192 327.97192 59827.989 59827.989 -574.12593 -574.12593 99000 -3177.6969 -3177.6969 -3265.2264 -3265.2264 338.7482 338.7482 59590.512 59590.512 509.55983 509.55983 Loop time of 12.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.391 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 97.52 Neigh | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.86 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.17 Other | | 0.03074 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110771 ave 110771 max 110771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110771 Ave neighs/atom = 55.3855 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.871179066271, Press = -0.20765326439329 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -3177.6969 -3177.6969 -3265.2264 -3265.2264 338.7482 338.7482 59590.512 59590.512 509.55983 509.55983 100000 -3175.0372 -3175.0372 -3263.3083 -3263.3083 341.61838 341.61838 59843.622 59843.622 -574.20853 -574.20853 Loop time of 14.7066 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 67.996 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.297 | 14.297 | 14.297 | 0.0 | 97.21 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 0.99 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16734 | 0.16734 | 0.16734 | 0.0 | 1.14 Other | | 0.03081 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110596 ave 110596 max 110596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110596 Ave neighs/atom = 55.298 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.853998162397, Press = -0.379137101604727 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -3175.0372 -3175.0372 -3263.3083 -3263.3083 341.61838 341.61838 59843.622 59843.622 -574.20853 -574.20853 101000 -3178.0777 -3178.0777 -3264.674 -3264.674 335.13644 335.13644 59625.847 59625.847 327.79866 327.79866 Loop time of 15.8748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.410 hours/ns, 62.993 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.475 | 15.475 | 15.475 | 0.0 | 97.48 Neigh | 0.083817 | 0.083817 | 0.083817 | 0.0 | 0.53 Comm | 0.086801 | 0.086801 | 0.086801 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.37 Other | | 0.0108 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110715 ave 110715 max 110715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110715 Ave neighs/atom = 55.3575 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.85712101014, Press = -0.189235568121401 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -3178.0777 -3178.0777 -3264.674 -3264.674 335.13644 335.13644 59625.847 59625.847 327.79866 327.79866 102000 -3175.57 -3175.57 -3264.2276 -3264.2276 343.11417 343.11417 59760.11 59760.11 -265.37484 -265.37484 Loop time of 16.7191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.812 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 97.90 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.63 Comm | 0.076654 | 0.076654 | 0.076654 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.83 Other | | 0.03081 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110575 ave 110575 max 110575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110575 Ave neighs/atom = 55.2875 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.865666947763, Press = -0.417137206213272 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -3175.57 -3175.57 -3264.2276 -3264.2276 343.11417 343.11417 59760.11 59760.11 -265.37484 -265.37484 103000 -3178.3433 -3178.3433 -3263.4216 -3263.4216 329.26206 329.26206 59651.516 59651.516 256.49778 256.49778 Loop time of 17.1905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.172 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.501 | 16.501 | 16.501 | 0.0 | 95.99 Neigh | 0.23368 | 0.23368 | 0.23368 | 0.0 | 1.36 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 1.73 Other | | 0.05099 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110687 ave 110687 max 110687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110687 Ave neighs/atom = 55.3435 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 332.907223912691, Press = -0.156513326938343 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -3178.3433 -3178.3433 -3263.4216 -3263.4216 329.26206 329.26206 59651.516 59651.516 256.49778 256.49778 104000 -3175.1864 -3175.1864 -3261.6149 -3261.6149 334.48718 334.48718 59748.677 59748.677 -124.6521 -124.6521 Loop time of 15.917 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.322 | 15.322 | 15.322 | 0.0 | 96.26 Neigh | 0.18948 | 0.18948 | 0.18948 | 0.0 | 1.19 Comm | 0.066558 | 0.066558 | 0.066558 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32818 | 0.32818 | 0.32818 | 0.0 | 2.06 Other | | 0.01075 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110712 ave 110712 max 110712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110712 Ave neighs/atom = 55.356 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.911162970503, Press = -0.344424638945138 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -3175.1864 -3175.1864 -3261.6149 -3261.6149 334.48718 334.48718 59748.677 59748.677 -124.6521 -124.6521 105000 -3179.5165 -3179.5165 -3265.8319 -3265.8319 334.04964 334.04964 59711.088 59711.088 -32.043226 -32.043226 Loop time of 15.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.025 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.704 | 14.704 | 14.704 | 0.0 | 97.08 Neigh | 0.074096 | 0.074096 | 0.074096 | 0.0 | 0.49 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27055 | 0.27055 | 0.27055 | 0.0 | 1.79 Other | | 0.01087 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110805 ave 110805 max 110805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110805 Ave neighs/atom = 55.4025 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.928868211872, Press = -0.216420192528665 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -3179.5165 -3179.5165 -3265.8319 -3265.8319 334.04964 334.04964 59711.088 59711.088 -32.043226 -32.043226 106000 -3174.6748 -3174.6748 -3262.702 -3262.702 340.67444 340.67444 59637.064 59637.064 445.10994 445.10994 Loop time of 17.0109 on 1 procs for 1000 steps with 2000 atoms Performance: 5.079 ns/day, 4.725 hours/ns, 58.786 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 96.69 Neigh | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.97 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28841 | 0.28841 | 0.28841 | 0.0 | 1.70 Other | | 0.07107 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110790 ave 110790 max 110790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110790 Ave neighs/atom = 55.395 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.960153451795, Press = -0.482617579784505 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -3174.6748 -3174.6748 -3262.702 -3262.702 340.67444 340.67444 59637.064 59637.064 445.10994 445.10994 107000 -3176.8565 -3176.8565 -3262.6311 -3262.6311 331.95654 331.95654 59867.779 59867.779 -632.70443 -632.70443 Loop time of 16.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.592 hours/ns, 60.495 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 97.50 Neigh | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.82 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17883 | 0.17883 | 0.17883 | 0.0 | 1.08 Other | | 0.01088 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110517 ave 110517 max 110517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110517 Ave neighs/atom = 55.2585 Neighbor list builds = 16 Dangerous builds = 0 59705.5932607833 LAMMPS calculation completed