LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (40.86 40.86 40.86) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000463009 secs Initial system volume: 68217.392307166 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.00431 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11738.92 -11738.92 -11869.776 -11869.776 253.15 253.15 68217.392 68217.392 2049.3803 2049.3803 1000 -11604.317 -11604.317 -11738.588 -11738.588 259.75749 259.75749 69656.193 69656.193 -713.63514 -713.63514 Loop time of 17.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.489 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.383 | 16.383 | 16.383 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.93 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.47609 | 0.47609 | 0.47609 | 0.0 | 2.78 Other | | 0.07988 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11604.317 -11604.317 -11738.588 -11738.588 259.75749 259.75749 69656.193 69656.193 -713.63514 -713.63514 2000 -11616.502 -11616.502 -11746.587 -11746.587 251.65745 251.65745 69564.746 69564.746 -245.92395 -245.92395 Loop time of 17.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.430 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.713 | 16.713 | 16.713 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.91 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4 | 0.4 | 0.4 | 0.0 | 2.30 Other | | 0.1407 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315884 ave 315884 max 315884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315884 Ave neighs/atom = 78.971 Neighbor list builds = 0 Dangerouserous 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11536.087 -11536.087 -11706.317 -11706.317 329.32166 329.32166 69959.515 69959.515 -827.47507 -827.47507 3000 -11527.283 -11527.283 -11700.539 -11700.539 335.17542 335.17542 69985.642 69985.642 -326.98827 -326.98827 Loop time of 16.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 5.211 ns/day, 4.606 hours/ns, 60.311 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47732 | 0.47732 | 0.47732 | 0.0 | 2.88 Other | | 0.08 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316060 ave 316060 max 316060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316060 Ave neighs/atom = 79.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11527.283 -11527.283 -11700.539 -11700.539 335.17542 335.17542 69985.642 69985.642 -326.98827 -326.98827 4000 -11533.703 -11533.703 -11701.637 -11701.637 324.87915 324.87915 69957.036 69957.036 -100.76354 -100.76354 Loop time of 17.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.782 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097756 | 0.097756 | 0.097756 | 0.0 | 0.56 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.49759 | 0.49759 | 0.49759 | 0.0 | 2.83 Other | | 0.03998 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316164 ave 316164 max 316164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316164 Ave neighs/atom = 79.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11533.703 -11533.703 -11701.637 -11701.637 324.87915 324.87915 69957.036 69957.036 -100.76354 -100.76354 5000 -11531.678 -11531.678 -11701.958 -11701.958 329.41888 329.41888 69965.617 69965.617 -447.7641 -447.7641 Loop time of 17.486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task tim breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.836 | 16.836 | 16.836 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07773 | 0.07773 | 0.07773 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30725 | 0.30725 | 0.30725 | 0.0 | 1.78 Other | | 0.05989 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316240 ave 316240 max 316240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316240 Ave neighs/atom = 79.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.505649800973, Press = 350.898134047438 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11594.56 -11594.56 -11732.861 -11732.861 267.55262 267.55262 69689.367 69689.367 -393.24703 -393.24703 6000 -11590.792 -11590.792 -11732.891 -11732.891 274.89987 274.89987 69581.939 69581.939 1676.7137 1676.7137 Loop time of 17.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.982 ns/day, 4.817 hours/ns, 57.662 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077675 | 0.077675 | 0.077675 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50145 | 0.50145 | 0.50145 | 0.0 | 2.89 Other | | 0.03866 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316062 ave 316062 max 316062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316062 Ave neighs/atom = 79.0155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.733612993847, Press = 14.6534982537536 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11590.792 -11590.792 -11732.891 -11732.891 274.89987 274.89987 69581.939 69581.939 1676.7137 1676.7137 7000 -11593.51 -11593.51 -11733.76 -11733.76 271.32243 271.32243 69600.75 69600.75 1128.5728 1128.5728 Loop time of 17.9593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.681 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.213 | 17.213 | 17.213 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58806 | 0.58806 | 0.58806 | 0.0 | 3.27 Other | | 0.04002 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316252 ave 316252 max 316252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316252 Ave neighs/atom = 79.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097838552574, Press = -4.23365789095189 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11552.477 -11552.477 -11711.949 -11711.949 308.50851 308.50851 69807.099 69807.099 805.83241 805.83241 8000 -11550.957 -11550.957 -11713.161 -11713.161 313.79415 313.79415 69777.617 69777.617 1266.0215 1266.0215 Loop time of 17.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.551 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.094 | 17.094 | 17.094 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058149 | 0.058149 | 0.058149 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43108 | 0.43108 | 0.43108 | 0.0 | 2.44 Other | | 0.1002 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316380 ave 316380 max 316380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316380 Ave neighs/atom = 79.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98033719131, Press = 6.16487812721266 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11550.957 -11550.957 -11713.161 -11713.161 313.79415 313.79415 69777.617 69777.617 1266.0215 1266.0215 9000 -11554.723 -11554.723 -11714.777 -11714.777 309.63478 309.63478 69883.123 69883.123 -879.32759 -879.32759 Loop time of 16.7284 on 1 procs for 1000 steps with 4000 atoms Performance: 5.165 ns/day, 4.647 hours/ns, 59.779 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.22 | 16.22 | 16.22 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13737 | 0.13737 | 0.13737 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29091 | 0.29091 | 0.29091 | 0.0 | 1.74 Other | | 0.07983 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316396 ave 316396 max 316396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316396 Ave neighs/atom = 79.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841373821576, Press = -0.257827884980286 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11554.723 -11554.723 -11714.777 -11714.777 309.63478 309.63478 69883.123 69883.123 -879.32759 -879.32759 10000 -11551.975 -11551.975 -11713.848 -11713.848 313.15421 274.57011 69634.432 69634.432 667.17908 667.17908 Loop time of 17.0062 on 1 procs for 1000 steps with 4000 atoms Performance: 5.081 ns/day, 4.724 hours/ns, 58.802 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46726 | 0.46726 | 0.46726 | 0.0 | 2.75 Other | | 0.0399 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316026 ave 316026 max 316026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316026 Ave neighs/atom = 79.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648772829903, Press = -0.0454556111488487 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11591.408 -11591.408 -11733.336 -11733.336 274.57011 274.57011 69634.432 69634.432 667.17908 667.17908 11000 -11593.881 -11593.881 -11733.958 -11733.958 270.98831 270.98831 69659.806 69659.806 90.81493 90.81493 Loop time of 17.8781 on 1 procs for 1000 steps with 4000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.934 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057752 | 0.057752 | 0.057752 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33089 | 0.33089 | 0.33089 | 0.0 | 1.85 Other | | 0.03964 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316138 ave 316138 max 316138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316138 Ave neighs/atom = 79.0345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754484018959, Press = 0.205579960248251 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11593.881 -11593.881 -11733.958 -11733.958 270.98831 270.98831 69659.806 69659.806 90.81493 90.81493 12000 -11591.916 -11591.916 -11735.459 -11735.459 277.69324 277.69324 69681.403 69681.403 -566.74523 -566.74523 Loop time of 16.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.972 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087517 | 0.087517 | 0.087517 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56001 | 0.56001 | 0.56001 | 0.0 | 3.er | | 0.05992 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316298 ave 316298 max 316298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316298 Ave neighs/atom = 79.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911942176455, Press = -3.06491140767748 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11544.645 -11544.645 -11707.98 -11707.98 315.98232 315.98232 69878.568 69878.568 279.46598 279.46598 13000 -11554.703 -11554.703 -11712.114 -11712.114 304.5225 304.5225 69751.562 69751.562 1960.4315 1960.4315 Loop time of 17.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.904 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.159 | 17.159 | 17.159 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097322 | 0.097322 | 0.097322 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57173 | 0.57173 | 0.57173 | 0.0 | 3.20 Other | | 0.05967 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316278 ave 316278 max 316278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316278 Ave neighs/atom = 79.0695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079918883757, Press = -0.679138945655812 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11554.703 -11554.703 -11712.114 -11712.114 304.5225 304.5225 69751.562 69751.562 1960.4315 1960.4315 14000 -11545.979 -11545.979 -11711.226 -11711.226 319.68207 319.68207 69897.39 69897.39 -566.72051 -566.72051 Loop time of 17.822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.110 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.134 | 17.134 | 17.134 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52104 | 0.52104 | 0.52104 | 0.0 | 2.92 Other | | 0.05933 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316552 ave 316552 max 316552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316552 Ave neighs/atom = 79.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.213359692447, Press = -4.56991940824239 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal al Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11529.201 -11529.201 -11700.48 -11700.48 331.35118 331.35118 69973.899 69973.899 -283.848 -283.848 15000 -11526.828 -11526.828 -11701.722 -11701.722 338.34594 338.34594 69984.161 69984.161 -545.71354 -545.71354 Loop time of 16.9407 on 1 procs for 1000 steps with 4000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.029 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.261 | 16.261 | 16.261 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097797 | 0.097797 | 0.097797 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5022 | 0.5022 | 0.5022 | 0.0 | 2.96 Other | | 0.07975 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316168 ave 316168 max 316168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316168 Ave neighs/atom = 79.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867007463931, Press = 1.94182475705019 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11526.828 -11526.828 -11701.722 -11701.722 338.34594 338.34594 69984.161 69984.161 -545.71354 -545.71354 16000 -11534.667 -11534.667 -11704.832 -11704.832 329.19535 329.19535 69913.96 69913.96 206.24905 206.24905 Loop time of 17.0795 on 1 procs for 1000 steps with 4000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.550 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.46 | 16.46 | 16.46 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54091 | 0.54091 | 0.54091 | 0.0 | 3.17 Other | | 0.02006 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316126 ave 316126 max 316126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316126 Ave neighs/atom = 79.0315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936740336491, Press = 0.962791061981549 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11534.667 -11534.667 -11704.832 -11704.832 329.19535 329.19535 69913.96 69913.96 206.24905 206.24905 17000 -11526.608 -11526.608 -11700.487 -11700.487 336.38219 336.38219 69966.071 69966.071 -181.26963 -181.26963 Loop time of 17.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.950 ns/day, 4.848 hours/ns, 57.292 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.861 | 16.861 | 16.861 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097979 | 0.097979 | 0.097979 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37494 | 0.37494 | 0.37494 | 0.0 | 2.15 Other | | 0.1202 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316248 ave 316248 max 316248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316248 Ave neighs/atom = 79.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017292363065, Press = 1.69403827763287 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11526.608 -11526.608 -11700.487 -11700.487 336.38219 336.38219 69966.071 69966.071 -181.26963 -181.26963 18000 -11534.265 -11534.265 -11703.127 -11703.127 326.6742 326.6742 69854.978 69854.978 1420.4981 1420.4981 Loop time of 17.8668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.132 | 17.132 | 17.132 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077729 | 0.077729 | 0.077729 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.52172 | 0.52172 | 0.52172 | 0.0 | 2.92 Other | | 0.1357 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316242 ave 316242 max 316242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316242 Ave neighs/atom = 79.0605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966246949117, Press = 0.218708525863436 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11534.265 -11534.265 -11703.127 -11703.127 326.6742 326.6742 69854.978 69854.978 1420.4981 1420.4981 19000 -11528.185 -11528.185 -11702.421 -11702.421 337.07173 337.07173 69956.902 69956.902 -230.01267 -230.01267 Loop time of 17.117 on 1 procs for 1000 steps with 4000 atoms Performance: 5.048 ns/day, 4.755 hours/ns, 58.421 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097044 | 0.097044 | 0.097044 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45091 | 0.45091 | 0.45091 | 0.0 | 2.63 Other | | 0.05957 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316458 ave 316458 max 316458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316458 Ave neighs/atom = 79.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp698, Press = 0.320394392808704 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11610.367 -11610.367 -11744.874 -11744.874 260.21282 260.21282 69609.948 69609.948 -796.77441 -796.77441 20000 -11612.909 -11612.909 -11744.204 -11744.204 253.99796 253.99796 69640.968 69640.968 -1263.7645 -1263.7645 Loop time of 16.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.923 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057038 | 0.057038 | 0.057038 | 0.0 | 0.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.38139 | 0.38139 | 0.38139 | 0.0 | 2.25 Other | | 0.03964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767589445376, Press = 0.514613602643916 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11612.909 -11612.909 -11744.204 -11744.204 253.99796 253.99796 69640.968 69640.968 -1263.7645 -1263.7645 21000 -11613.125 -11613.125 -11744.073 -11744.073 253.3282 253.3282 69583.613 69583.613 -293.01413 -293.01413 Loop time of 16.796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.538 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.306 | 16.306 | 16.306 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 2.22 Other | | 0.03962 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315732 ave 315732 max 315732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315732 Ave neighs/atom = 78.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873700315218, Press = 1.54219673113803 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11613.125 -11613.125 -11744.073 -11744.073 253.3282 253.3282 69583.613 69583.613 -293.01413 -293.01413 22000 -11612.437 -11612.437 -11744.251 -11744.251 255.00335 255.00335 69557.965 69557.965 181.99647 181.99647 Loop time of 16.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.830 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076459 | 0.076459 | 0.076459 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44037 | 0.44037 | 0.44037 | 0.0 | 2.72 Other | | 0.03942 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316004 ave 316004 max 316004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316004 Ave neighs/atom = 79.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836436843513, Press = 2.45104180984997 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11612.437 -11612.437 -11744.251 -11744.251 255.00335 255.00335 69557.965 69557.965 181.99647 181.99647 23000 -11611.3 -11611.3 -11743.191 -11743.191 255.15112 255.15112 69635.327 69635.327 -990.56233 -990.56233 Loop time of 16.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 5.288 ns/day, 4.539 hours/ns, 61.203 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 | 15.832 | 15.832 | 15.832 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056646 | 0.056646 | 0.056646 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 2.33 Other | | 0.06966 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316058 ave 316058 max 316058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316058 Ave neighs/atom = 79.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928631548784, Press = 2.41692295923824 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11611.3 -11611.3 -11743.191 -11743.191 255.15112 255.15112 69635.327 69635.327 -990.56233 -990.56233 24000 -11613.451 -11613.451 -11745.309 -11745.309 255.08895 255.08895 69554.724 69554.724 100.08097 100.08097 Loop time of 15.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.029 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.328 | 15.328 | 15.328 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037057 | 0.037057 | 0.037057 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46138 | 0.46138 | 0.46138 | 0.0 | 2.91 Other | | 0.03961 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315950 ave 315950 max 315950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315950 Ave neighs/atom = 78.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940140708548, Press = 3.4506972312168 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11613.451 -11613.451 -11745.309 -11745.309 255.08895 255.08895 69554.724 69554.724 100.08097 100.08097 25000 -11615.682 -11615.682 -11744.855 -11744.855 249.89399 249.89399 69577.267 69577.267 -276.76487 -276.76487 Loop time of 16.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.334 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077136 | 0.077136 | 0.077136 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53968 | 0.53968 | 0.53968 | 0.0 | 3.31 Other | | 0.03976 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316064 ave 316064 max 316064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316064 Ave neighs/atom = 79.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94781041278, Press = 0.743286781664186 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11615.682 -11615.682 -11744.855 -11744.855 249.89399 249.89399 69577.267 69577.267 -276.76487 -276.76487 26000 -11610.827 -11610.827 -11743.958 -11743.958 257.55102 257.55102 69615.252 69615.252 -784.48358 -784.48358 Loop time of 15.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.470 ns/day, 4.388 hours/ns, 63.309 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.157 | 15.157 | 15.157 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097071 | 0.097071 | 0.097071 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52171 | 0.52171 | 0.52171 | 0.0 | 3.30 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315904 ave 315904 max 315904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315904 Ave neighs/atom = 78.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879972386073, Press = 2.17388377261318 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11610.827 -11610.827 -11743.958 -11743.958 257.55102 257.55102 69615.252 69615.252 -784.48358 -784.48358 27000 -11617.758 -11617.758 -11745.775 -11745.775 247.6572 247.6572 69505.872 69505.872 824.66037 824.66037 Loop time of 16.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.351 ns/day, 4.485 hours/ns, 61.935 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4891 | 0.4891 | 0.4891 | 0.0 | 3.03 Other | | 0.09446 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315826 ave 315826 max 315826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315826 Ave neighs/atom = 78.9565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869329316297, Press = 2.78776546810784 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11617.758 -11617.758 -11745.775 -11745.775 247.6572 247.6572 69505.872 69505.872 824.66037 824.66037 28000 -11612.597 -11612.597 -11742.808 -11742.808 251.90176 251.90176 69603.994 69603.994 -441.06243 -441.06243 Loop time of 16.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.907 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056908 | 0.056908 | 0.056908 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41165 | 0.41165 | 0.41165 | 0.0 | 2.55 Other | | 0.03978 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316030 ave 316030 max 316030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316030 Ave neighs/atom = 79.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.834734686245, Press = 0.915747810913088 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11612.597 -11612.597 -11742.808 -11742.808 251.90176 251.90176 69603.994 69603.994 -441.06243 -441.06243 29000 -11615.001 -11615.001 -11746.543 -11746.543 254.47641 254.47641 69545.463 69545.463 67.174295 67.174295 Loop time of 15.9116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.847 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057423 | 0.057423 | 0.057423 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38945 | 0.38945 | 0.38945 | 0.0 | 2.45 Other | | 0.04976 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315944 ave 315944 max 315944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315944 Ave neighs/atom = 78.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.789326248744, Press = 1.18148588973981 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11615.001 -11615.001 -11746.543 -11746.543 254.47641 254.47641 69545.463 69545.463 67.174295 67.174295 30000 -11611.279 -11611.279 -11742.301 -11742.301 253.47037 253.47037 69599.373 69599.373 -246.19269 -246.19269 Loop time of 15.709 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.364 hours/ns, 63.658 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097205 | 0.097205 | 0.097205 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 2.50 Other | | 0.03954 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315872 ave 315872 max 315872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315872 Ave neighs/atom = 78.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800053769483, Press = 1.40381310813107 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11611.279 -11611.279 -11742.301 -11742.301 253.47037 253.47037 69599.373 69599.373 -246.19269 -246.19269 31000 -11618.584 -11618.584 -11747.015 -11747.015 248.45859 248.45859 69461.725 69461.725 1533.1974 1533.1974 Loop time of 15.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.567 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.988 | 14.988 | 14.988 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54611 | 0.54611 | 0.54611 | 0.0 | 3.47 Other | | 0.07984 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315820 ave 315820 max 315820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315820 Ave neighs/atom = 78.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762691031183, Press = 1.83369271887917 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11618.584 -11618.584 -11747.015 -11747.015 248.45859 248.45859 69461.725 69461.725 1533.1974 1533.1974 32000 -11612.562 -11612.562 -11744.086 -11744.086 254.44207 254.44207 69503.92 69503.92 1234.2805 1234.2805 Loop time of 14.922 on 1 procs for 1000 steps with 4000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.015 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.433 | 14.433 | 14.433 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41149 | 0.41149 | 0.41149 | 0.0 | 2.76 Other | | 0.03986 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316172 ave 316172 max 316172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316172 Ave neighs/atom = 79.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775579516359, Press = -0.162641284753344 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11612.562 -11612.562 -11744.086 -11744.086 254.44207 254.44207 69503.92 69503.92 1234.2805 1234.2805 33000 -11614.062 -11614.062 -11745.224 -11745.224 253.74244 253.74244 69556.813 69556.813 27.280815 27.280815 Loop time of 15.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.899 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096583 | 0.096583 | 0.096583 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48053 | 0.48053 | 0.48053 | 0.0 | 3.17 Other | | 0.07958 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315918 ave 315918 max 315918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315918 Ave neighs/atom = 78.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801817028222, Press = -0.548834140072624 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11614.062 -11614.062 -11745.224 -11745.224 253.74244 253.74244 69556.813 69556.813 27.280815 27.280815 34000 -11613.548 -11613.548 -11744.13 -11744.13 252.61837 252.61837 69641.969 69641.969 -1335.6599 -1335.6599 Loop time of 14.977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056881 | 0.056881 | 0.056881 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39107 | 0.39107 | 0.39107 | 0.0 | 2.61 Other | | 0.0597 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315894 ave 315894 max 315894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315894 Ave neighs/atom = 78.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799521729203, Press = -0.624983069529788 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11613.548 -11613.548 -11744.13 -11744.13 252.61837 252.61837 69641.969 69641.969 -1335.6599 -1335.6599 35000 -11613.948 -11613.948 -11744.074 -11744.074 251.7375 251.7375 69596.049 69596.049 -561.69897 -561.69897 Loop time of 14.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.859 ns/day, 4.096 hours/ns, 67.811 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076333 | 0.076333 | 0.076333 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47022 | 0.47022 | 0.47022 | 0.0 | 3.19 Other | | 0.01948 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315830 ave 315830 max 315830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315830 Ave neighs/atom = 78.9575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815693374024, Press = 1.23659539391863 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11613.948 -11613.948 -11744.074 -11744.074 251.7375 251.7375 69596.049 69596.049 -561.69897 -561.69897 36000 -11612.371 -11612.371 -11744.854 -11744.854 256.29694 256.29694 69591.017 69591.017 -527.71902 -527.71902 Loop time of 14.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.519 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07676 | 0.07676 | 0.07676 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 2.26 Other | | 0.03972 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315902 ave 315902 max 315902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315902 Ave neighs/atom = 78.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836841077297, Press = 0.737400296035015 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11612.371 -11612.371 -11744.854 -11744.854 256.29694 256.29694 69591.017 69591.017 -527.71902 -527.71902 37000 -11619.369 -11619.369 -11747.556 -11747.556 247.98721 247.98721 69576.735 69576.735 -747.57587 -747.57587 Loop time of 14.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 5.908 ns/day, 4.063 hours/ns, 68.375 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.207 | 0.207 | 0.207 | 0.0 | 1.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37021 | 0.37021 | 0.37021 | 0.0 | 2.53 Other | | 0.03969 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315918 ave 315918 max 315918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315918 Ave neighs/atom = 78.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814183510268, Press = 0.617940718828421 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11619.369 -11619.369 -11747.556 -11747.556 247.98721 247.98721 69576.735 69576.735 -747.57587 -747.57587 38000 -11611.037 -11611.037 -11742.653 -11742.653 254.61999 254.61999 69585.543 69585.543 -61.394202 -61.394202 Loop time of 14.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.252 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096691 | 0.096691 | 0.096691 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29966 | 0.29966 | 0.29966 | 0.0 | 2.05 Other | | 0.01936 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315772 ave 315772 max 315772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315772 Ave neighs/atom = 78.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816167596211, Press = 0.710416750562582 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11611.037 -11611.037 -11742.653 -11742.653 254.61999 254.61999 69585.543 69585.543 -61.394202 -61.394202 39000 -11617.472 -11617.472 -11746.113 -11746.113 248.86388 248.86388 69590.332 69590.332 -719.93903 -719.93903 Loop time of 13.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.105 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.335 | 13.335 | 13.335 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45853 | 0.45853 | 0.45853 | 0.0 | 3.31 Other | | 0.03932 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.79294940423, Press = 0.455451805145055 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11617.472 -11617.472 -11746.113 -11746.113 248.86388 248.86388 69590.332 69590.332 -719.93903 -719.93903 40000 -11611.984 -11611.984 -11743.667 -11743.667 254.74991 254.74991 69640.076 69640.076 -1221.7505 -1221.7505 Loop time of 14.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.073 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.031 | 14.031 | 14.031 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.53 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3305 | 0.3305 | 0.3305 | 0.0 | 2.28 Other | | 0.03953 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315802 ave 315802 max 315802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315802 Ave neighs/atom = 78.9505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.785673189987, Press = 0.866166152947379 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11611.984 -11611.984 -11743.667 -11743.667 254.74991 254.74991 69640.076 69640.076 -1221.7505 -1221.7505 41000 -11611.192 -11611.192 -11743.208 -11743.208 255.3928 255.3928 69574.542 69574.542 56.260185 56.260185 Loop time of 14.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.687 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46083 | 0.46083 | 0.46083 | 0.0 | 3.12 Other | | 0.07968 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315782 ave 315782 max 315782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315782 Ave neighs/atom = 78.9455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805077263246, Press = 0.499530871322443 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11611.192 -11611.192 -11743.208 -11743.208 255.3928 255.3928 69574.542 69574.542 56.260185 56.260185 42000 -11612.457 -11612.457 -11743.215 -11743.215 252.96085 252.96085 69613.794 69613.794 -630.00746 -630.00746 Loop time of 14.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.826 ns/day, 4.120 hours/ns, 67.427 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073621 | 0.073621 | 0.073621 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50549 | 0.50549 | 0.50549 | 0.0 | 3.41 Other | | 0.03988 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848497663369, Press = 0.219770503204766 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11612.457 -11612.457 -11743.215 -11743.215 252.96085 252.96085 69613.794 69613.794 -630.00746 -630.00746 43000 -11617.044 -11617.044 -11746.716 -11746.716 250.85843 250.85843 69548.868 69548.868 0.77497776 0.77497776 Loop time of 14.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.547 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 2.36 Other | | 0.01961 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315874 ave 315874 max 315874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315874 Ave neighs/atom = 78.9685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849192514509, Press = 1.51890452956964 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11617.044 -11617.044 -11746.716 -11746.716 250.85843 250.85843 69548.868 69548.868 0.77497776 0.77497776 44000 -11606.313 -11606.313 -11741.745 -11741.745 262.00255 262.00255 69544.785 69544.785 931.8724 931.8724 Loop time of 14.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.919 ns/day, 4.055 hours/ns, 68.501 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096872 | 0.096872 | 0.096872 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34008 | 0.34008 | 0.34008 | 0.0 | 2.33 Other | | 0.01991 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316004 ave 316004 max 316004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316004 Ave neighs/atom = 79.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879212861891, Press = 0.293850278657831 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11606.313 -11606.313 -11741.745 -11741.745 262.00255 262.00255 69544.785 69544.785 931.8724 931.8724 45000 -11616.375 -11616.375 -11745.088 -11745.088 249.00419 249.00419 69612.668 69612.668 -904.66292 -904.66292 Loop time of 14.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.371 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.802 | 13.802 | 13.802 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056346 | 0.056346 | 0.056346 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53758 | 0.53758 | 0.53758 | 0.0 | 3.73 Other | | 0.01955 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315962 ave 315962 max 315962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315962 Ave neighs/atom = 78.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909339239276, Press = -0.17210193679093 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11616.375 -11616.375 -11745.088 -11745.088 249.00419 249.00419 69612.668 69612.668 -904.66292 -904.66292 46000 -11616.067 -11616.067 -11746.487 -11746.487 252.30629 252.30629 69593.564 69593.564 -830.32509 -830.32509 Loop time of 13.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.959 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42162 | 0.42162 | 0.42162 | 0.0 | 3.03 Other | | 0.09984 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315810 ave 315810 max 315810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315810 Ave neighs/atom = 78.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913292510802, Press = 0.248235802017907 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11616.067 -11616.067 -11746.487 -11746.487 252.30629 252.30629 69593.564 69593.564 -830.32509 -830.32509 47000 -11606.793 -11606.793 -11740.921 -11740.921 259.47924 259.47924 69520.626 69520.626 1393.0437 1393.0437 Loop time of 14.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.308 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096211 | 0.096211 | 0.096211 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34068 | 0.34068 | 0.34068 | 0.0 | 2.43 Other | | 0.01968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315766 ave 315766 max 315766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315766 Ave neighs/atom = 78.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944268692182, Press = 0.388658400210807 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11606.793 -11606.793 -11740.921 -11740.921 259.47924 259.47924 69520.626 69520.626 1393.0437 1393.0437 48000 -11614.738 -11614.738 -11744.859 -11744.859 251.72753 251.72753 69585.003 69585.003 -474.66827 -474.66827 Loop time of 14.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.776 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46926 | 0.46926 | 0.46926 | 0.0 | 3.18 Other | | 0.09954 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316072 ave 316072 max 316072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316072 Ave neighs/atom = 79.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972674710768, Press = -0.260553595411499 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11614.738 -11614.738 -11744.859 -11744.859 251.72753 251.72753 69585.003 69585.003 -474.66827 -474.66827 49000 -11613.996 -11613.996 -11743.828 -11743.828 251.16746 251.16746 69590.851 69590.851 -396.36472 -396.36472 Loop time of 14.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 5.883 ns/day, 4.080 hours/ns, 68.090 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.979 | 13.979 | 13.979 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4811 | 0.4811 | 0.4811 | 0.0 | 3.28 Other | | 0.1097 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315876 ave 315876 max 315876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315876 Ave neighs/atom = 78.969 Neighbor list builds = 0 Dangerous builds = 0 69568.810336125 LAMMPS calculation completed