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 = 3.14 3.14 3.14 Created orthogonal box = (0 0 0) to (31.4 31.4 31.4) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000300884 secs Initial system volume: 30959.1409323212 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 = 7.46044 ghost atom cutoff = 7.46044 binsize = 3.73022, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.46044 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.213 -17724.213 -17799.96 -17799.96 293.15 293.15 30959.141 30959.141 2613.3068 2613.3068 1000 -17665.141 -17665.141 -17738.194 -17738.194 282.72301 282.72301 31204.817 31204.817 -31.714486 -31.714486 Loop time of 11.4713 on 1 procs for 1000 steps with 2000 atoms Performance: 7.532 ns/day, 3.186 hours/ns, 87.174 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.15 | 11.15 | 11.15 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065012 | 0.065012 | 0.065012 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22526 | 0.22526 | 0.22526 | 0.0 | 1.96 Other | | 0.03115 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17665.141 -17665.141 -17738.194 -17738.194 282.72301 282.72301 31204.817 31204.817 -31.714486 -31.714486 2000 -17656.937 -17656.937 -17735.392 -17735.392 303.62968 303.62968 31214.173 31214.173 361.70064 361.70064 Loop time of 12.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.819 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.859 | 11.859 | 11.859 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 0.21 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.30605 | 0.30605 | 0.30605 | 0.0 | 2.50 Other | | 0.03116 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17676.497 -17676.497 -17744.039 -17744.039 261.39647 261.39647 31186.411 31186.411 -488.16491 -488.16491 3000 -17680.268 -17680.268 -17746.385 -17746.385 255.87954 255.87954 31203.77 31203.77 -4062.0975 -4062.0975 Loop time of 12.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.852 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 | 12.4 | 12.4 | 12.4 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064869 | 0.064869 | 0.064869 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20605 | 0.20605 | 0.20605 | 0.0 | 1.62 Other | | 0.01107 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17680.268 -17680.268 -17746.385 -17746.385 255.87954 255.87954 31203.77 31203.77 -4062.0975 -4062.0975 4000 -17680.761 -17680.761 -17744.922 -17744.922 248.31138 248.31138 31166.648 31166.648 594.60533 594.60533 Loop time of 12.596 on 1 procs for 1000 steps with 2000 atoms Performance: 6.859 ns/day, 3.499 hours/ns, 79.390 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 | 12.354 | 12.354 | 12.354 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044764 | 0.044764 | 0.044764 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.47 Other | | 0.0115 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17680.761 -17680.761 -17744.922 -17744.922 248.31138 248.31138 31166.648 31166.648 594.60533 594.60533 5000 -17677.667 -17677.667 -17744.173 -17744.173 257.38375 257.38375 31196.896 31196.896 -2588.813 -2588.813 Loop time of 11.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 7.272 ns/day, 3.300 hours/ns, 84.162 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.517 | 11.517 | 11.517 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085152 | 0.085152 | 0.085152 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26758 | 0.26758 | 0.26758 | 0.0 | 2.25 Other | | 0.01186 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.277671149549, Press = -312.078049435732 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17677.667 -17677.667 -17744.173 -17744.173 257.38375 257.38375 31196.896 31196.896 -2588.813 -2588.813 6000 -17680.851 -17680.851 -17745.347 -17745.347 249.60687 249.60687 31183.958 31183.958 -1073.6014 -1073.6014 Loop time of 12.36 on 1 procs for 1000 steps with 2000 atoms Performance: 6.990 ns/day, 3.433 hours/ns, 80.906 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 | 12.066 | 12.066 | 12.066 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23771 | 0.23771 | 0.23771 | 0.0 | 1.92 Other | | 0.01107 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.660254793671, Press = -26.8195669945299 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17680.851 -17680.851 -17745.347 -17745.347 249.60687 249.60687 31183.958 31183.958 -1073.6014 -1073.6014 7000 -17679.313 -17679.313 -17743.999 -17743.999 250.34186 250.34186 31156.949 31156.949 2112.4664 2112.4664 Loop time of 11.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 7.276 ns/day, 3.298 hours/ns, 84.215 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17085 | 0.17085 | 0.17085 | 0.0 | 1.44 Other | | 0.03135 | | | 0.26 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.395161936293, Press = -19.7507960237535 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17679.313 -17679.313 -17743.999 -17743.999 250.34186 250.34186 31156.949 31156.949 2112.4664 2112.4664 8000 -17677.645 -17677.645 -17744.311 -17744.311 258.00737 258.00737 31176.019 31176.019 -103.31808 -103.31808 Loop time of 11.678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.631 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 1.80 Other | | 0.01113 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.149081490064, Press = -8.02108187310298 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17677.645 -17677.645 -17744.311 -17744.311 258.00737 258.00737 31176.019 31176.019 -103.31808 -103.31808 9000 -17679.755 -17679.755 -17744.868 -17744.868 251.9971 251.9971 31195.798 31195.798 -2658.9304 -2658.9304 Loop time of 11.5739 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.402 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14042 | 0.14042 | 0.14042 | 0.0 | 1.21 Other | | 0.01118 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.664910330385, Press = -13.8926179920046 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17679.755 -17679.755 -17744.868 -17744.868 251.9971 251.9971 31195.798 31195.798 -2658.9304 -2658.9304 10000 -17680.631 -17680.631 -17747.173 -17747.173 257.52367 257.52367 31138.56 31138.56 3819.7739 3819.7739 Loop time of 12.3751 on 1 procs for 1000 steps with 2000 atoms Performance: 6.982 ns/day, 3.438 hours/ns, 80.807 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 | 12.07 | 12.07 | 12.07 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044793 | 0.044793 | 0.044793 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22888 | 0.22888 | 0.22888 | 0.0 | 1.85 Other | | 0.03119 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752911372625, Press = -6.82861694602702 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17680.631 -17680.631 -17747.173 -17747.173 257.52367 257.52367 31138.56 31138.56 3819.7739 3819.7739 11000 -17679.325 -17679.325 -17744.441 -17744.441 252.00535 252.00535 31162.72 31162.72 2225.4319 2225.4319 Loop time of 11.9787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.481 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 1.25 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773446575409, Press = -4.21008663493705 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17679.325 -17679.325 -17744.441 -17744.441 252.00535 252.00535 31162.72 31162.72 2225.4319 2225.4319 12000 -17681.077 -17681.077 -17744.685 -17744.685 246.17081 246.17081 31159.779 31159.779 1860.9827 1860.9827 Loop time of 12.31 on 1 procs for 1000 steps with 2000 atoms Performance: 7.019 ns/day, 3.419 hours/ns, 81.235 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22882 | 0.22882 | 0.22882 | 0.0 | 1.86 Other | | 0.03114 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906816458156, Press = 3.07117006434031 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17681.077 -17681.077 -17744.685 -17744.685 246.17081 246.17081 31159.779 31159.779 1860.9827 1860.9827 13000 -17677.527 -17677.527 -17744.217 -17744.217 258.09821 258.09821 31203.371 31203.371 -3078.9199 -3078.9199 Loop time of 11.7042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.382 ns/day, 3.251 hours/ns, 85.439 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044954 | 0.044954 | 0.044954 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 1.11 Other | | 0.01126 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278324963716, Press = -4.90276521144102 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17677.527 -17677.527 -17744.217 -17744.217 258.09821 258.09821 31203.371 31203.371 -3078.9199 -3078.9199 14000 -17680.491 -17680.491 -17745.176 -17745.176 250.33794 250.33794 31174.451 31174.451 -130.83037 -130.83037 Loop time of 11.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.429 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 | 11.721 | 11.721 | 11.721 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.58 Other | | 0.03117 | | | 0.26 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105543714668, Press = -1.16735104507695 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17680.491 -17680.491 -17745.176 -17745.176 250.33794 250.33794 31174.451 31174.451 -130.83037 -130.83037 15000 -17680.694 -17680.694 -17745.293 -17745.293 250.00174 250.00174 31165.87 31165.87 1109.0148 1109.0148 Loop time of 11.8661 on 1 procs for 1000 steps with 2000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.273 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060775 | 0.060775 | 0.060775 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 1.02 Other | | 0.03124 | | | 0.26 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012937223243, Press = -2.72536280687294 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17680.694 -17680.694 -17745.293 -17745.293 250.00174 250.00174 31165.87 31165.87 1109.0148 1109.0148 16000 -17677.73 -17677.73 -17743.026 -17743.026 252.70213 252.70213 31176.137 31176.137 743.13051 743.13051 Loop time of 11.3756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.595 ns/day, 3.160 hours/ns, 87.907 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065083 | 0.065083 | 0.065083 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2201 | 0.2201 | 0.2201 | 0.0 | 1.93 Other | | 0.01154 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824888620414, Press = -6.12918388067518 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17677.73 -17677.73 -17743.026 -17743.026 252.70213 252.70213 31176.137 31176.137 743.13051 743.13051 17000 -17676.644 -17676.644 -17744.827 -17744.827 263.8758 263.8758 31164.318 31164.318 1911.7794 1911.7794 Loop time of 12.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.890 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084876 | 0.084876 | 0.084876 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 1.40 Other | | 0.03111 | | | 0.26 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879665099743, Press = -7.28790435380808 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17676.644 -17676.644 -17744.827 -17744.827 263.8758 263.8758 31164.318 31164.318 1911.7794 1911.7794 18000 -17679.519 -17679.519 -17746.235 -17746.235 258.1953 258.1953 31183.208 31183.208 -1508.4954 -1508.4954 Loop time of 11.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.815 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20884 | 0.20884 | 0.20884 | 0.0 | 1.79 Other | | 0.01332 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.110731197825, Press = -1.03461487274497 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17679.519 -17679.519 -17746.235 -17746.235 258.1953 258.1953 31183.208 31183.208 -1508.4954 -1508.4954 19000 -17678.567 -17678.567 -17744.316 -17744.316 254.4543 254.4543 31177.121 31177.121 404.12812 404.12812 Loop time of 11.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.530 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065021 | 0.065021 | 0.065021 | 0.0 | 0.56 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20156 | 0.20156 | 0.20156 | 0.0 | 1.74 Other | | 0.01107 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168512926006, Press = -0.37619753583247 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17678.567 -17678.567 -17744.316 -17744.316 254.4543 254.4543 31177.121 31177.121 404.12812 404.12812 20000 -17679.401 -17679.401 -17746.426 -17746.426 259.39283 259.39283 31158.476 31158.476 1149.1367 1149.1367 Loop time of 11.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 7.327 ns/day, 3.276 hours/ns, 84.800 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 | 11.527 | 11.527 | 11.527 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20881 | 0.20881 | 0.20881 | 0.0 | 1.77 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202626930052, Press = 0.457608604530193 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17679.401 -17679.401 -17746.426 -17746.426 259.39283 259.39283 31158.476 31158.476 1149.1367 1149.1367 21000 -17673.281 -17673.281 -17741.702 -17741.702 264.79709 264.79709 31178.06 31178.06 629.97624 629.97624 Loop time of 11.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.194 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 | 11.134 | 11.134 | 11.134 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064707 | 0.064707 | 0.064707 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 1.14 Other | | 0.01112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.28849534421, Press = -3.42831642794751 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17673.281 -17673.281 -17741.702 -17741.702 264.79709 264.79709 31178.06 31178.06 629.97624 629.97624 22000 -17680.73 -17680.73 -17744.769 -17744.769 247.83689 247.83689 31176.889 31176.889 58.758317 58.758317 Loop time of 11.3624 on 1 procs for 1000 steps with 2000 atoms Performance: 7.604 ns/day, 3.156 hours/ns, 88.010 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 | 11.007 | 11.007 | 11.007 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064868 | 0.064868 | 0.064868 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25931 | 0.25931 | 0.25931 | 0.0 | 2.28 Other | | 0.03112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398981518942, Press = -0.416455052922611 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17680.73 -17680.73 -17744.769 -17744.769 247.83689 247.83689 31176.889 31176.889 58.758317 58.758317 23000 -17682.525 -17682.525 -17746.111 -17746.111 246.08518 246.08518 31180.928 31180.928 -1668.5318 -1668.5318 Loop time of 12.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 7.178 ns/day, 3.343 hours/ns, 83.083 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.75 | 11.75 | 11.75 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065248 | 0.065248 | 0.065248 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18996 | 0.18996 | 0.18996 | 0.0 | 1.58 Other | | 0.03143 | | | 0.26 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357650774909, Press = -1.28412108994626 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17682.525 -17682.525 -17746.111 -17746.111 246.08518 246.08518 31180.928 31180.928 -1668.5318 -1668.5318 24000 -17678.811 -17678.811 -17743.663 -17743.663 250.98528 250.98528 31184.966 31184.966 -1656.4571 -1656.4571 Loop time of 11.7636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.345 ns/day, 3.268 hours/ns, 85.008 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088785 | 0.088785 | 0.088785 | 0.0 | 0.75 Other | | 0.05109 | | | 0.43 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.257587299843, Press = -4.00709102455134 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17678.811 -17678.811 -17743.663 -17743.663 250.98528 250.98528 31184.966 31184.966 -1656.4571 -1656.4571 25000 -17679.324 -17679.324 -17744.32 -17744.32 251.54197 251.54197 31187.669 31187.669 -1612.9427 -1612.9427 Loop time of 11.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.225 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.798 | 10.798 | 10.798 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20913 | 0.20913 | 0.20913 | 0.0 | 1.89 Other | | 0.05127 | | | 0.46 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15021736731, Press = -0.449037735475256 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17679.324 -17679.324 -17744.32 -17744.32 251.54197 251.54197 31187.669 31187.669 -1612.9427 -1612.9427 26000 -17680.203 -17680.203 -17745.574 -17745.574 252.99259 252.99259 31156.255 31156.255 2020.2823 2020.2823 Loop time of 12.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.117 ns/day, 3.372 hours/ns, 82.378 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24995 | 0.24995 | 0.24995 | 0.0 | 2.06 Other | | 0.05117 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168556522555, Press = -1.72705560748649 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17680.203 -17680.203 -17745.574 -17745.574 252.99259 252.99259 31156.255 31156.255 2020.2823 2020.2823 27000 -17678.949 -17678.949 -17745.129 -17745.129 256.12481 256.12481 31182.68 31182.68 -938.06403 -938.06403 Loop time of 10.6023 on 1 procs for 1000 steps with 2000 atoms Performance: 8.149 ns/day, 2.945 hours/ns, 94.320 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044867 | 0.044867 | 0.044867 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.169 | 0.169 | 0.169 | 0.0 | 1.59 Other | | 0.0113 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.232179078592, Press = -0.543763373434322 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17678.949 -17678.949 -17745.129 -17745.129 256.12481 256.12481 31182.68 31182.68 -938.06403 -938.06403 28000 -17678.343 -17678.343 -17745.883 -17745.883 261.38546 261.38546 31165.533 31165.533 1147.3758 1147.3758 Loop time of 11.3533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.080 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 | 11.088 | 11.088 | 11.088 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085158 | 0.085158 | 0.085158 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 1.49 Other | | 0.01108 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22217763859, Press = -2.51658506395311 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17678.343 -17678.343 -17745.883 -17745.883 261.38546 261.38546 31165.533 31165.533 1147.3758 1147.3758 29000 -17679.839 -17679.839 -17745.501 -17745.501 254.12086 254.12086 31177.884 31177.884 -1567.176 -1567.176 Loop time of 10.247 on 1 procs for 1000 steps with 2000 atoms Performance: 8.432 ns/day, 2.846 hours/ns, 97.590 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9318 | 9.9318 | 9.9318 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 1.45 Other | | | | | 0.49 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.519928743089, Press = 2.0547186985193 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17650.541 -17650.541 -17732.485 -17732.485 317.13089 317.13089 31212.135 31212.135 540.95327 540.95327 30000 -17651.373 -17651.373 -17731.61 -17731.61 310.52547 310.52547 31248.201 31248.201 -3551.9371 -3551.9371 Loop time of 10.362 on 1 procs for 1000 steps with 2000 atoms Performance: 8.338 ns/day, 2.878 hours/ns, 96.507 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 | 10.034 | 10.034 | 10.034 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045079 | 0.045079 | 0.045079 | 0.0 | 0.44 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.25143 | 0.25143 | 0.25143 | 0.0 | 2.43 Other | | 0.03121 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.504009342802, Press = 1.88596926412316 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17651.373 -17651.373 -17731.61 -17731.61 310.52547 310.52547 31248.201 31248.201 -3551.9371 -3551.9371 31000 -17650.835 -17650.835 -17732.07 -17732.07 314.38508 314.38508 31240.635 31240.635 -2479.5501 -2479.5501 Loop time of 10.2823 on 1 procs for 1000 steps with 2000 atoms Performance: 8.403 ns/day, 2.856 hours/ns, 97.254 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 | 10.035 | 10.035 | 10.035 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19107 | 0.19107 | 0.19107 | 0.0 | 1.86 Other | | 0.0315 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.473561749414, Press = 1.39342320531103 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_etal Press v_P_metal 31000 -17659.98 -17659.98 -17734.581 -17734.581 288.7126 288.7126 31210.171 31210.171 177.20906 177.20906 32000 -17661.119 -17661.119 -17736.907 -17736.907 293.30814 293.30814 31230.099 31230.099 -3150.0437 -3150.0437 Loop time of 10.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 8.483 ns/day, 2.829 hours/ns, 98.181 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 | 9.9319 | 9.9319 | 9.9319 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18795 | 0.18795 | 0.18795 | 0.0 | 1.85 Other | | 0.01084 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.251968671693, Press = -1.58184287875592 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17661.119 -17661.119 -17736.907 -17736.907 293.30814 293.30814 31230.099 31230.099 -3150.0437 -3150.0437 33000 -17658.349 -17658.349 -17735.541 -17735.541 298.74183 298.74183 31217.857 31217.857 -1330.7356 -1330.7356 Loop time of 9.09387 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.964 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9102 | 8.9102 | 8.9102 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.63 Other | | 0.011 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.332622753044, Press = -0.760987072156431 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17658.349 -17658.349 -17735.541 -17735.541 298.74183 298.74183 31217.857 31217.857 -1330.7356 -1330.7356 34000 -17660.921 -17660.921 -17737.318 -17737.318 295.66435 295.66435 31192.355 31192.355 1547.2572 1547.2572 Loop time of 9.05718 on 1 procs for 1000 steps with 2000 atoms Performance: 9.539 ns/day, 2.516 hours/ns, 110.410 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.893 | 8.893 | 8.893 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.20 Other | | 0.03092 | | | 0.34 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.377320598694, Press = -1.86241217341355 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17660.921 -17660.921 -17737.318 -17737.318 295.66435 295.66435 31192.355 31192.355 1547.2572 1547.2572 35000 -17660.785 -17660.785 -17735.201 -17735.201 287.99896 287.99896 31198.58 31198.58 1485.5949 1485.5949 Loop time of 9.90083 on 1 procs for 1000 steps with 2000 atoms Performance: 8.727 ns/day, 2.750 hours/ns, 101.002 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6466 | 9.6466 | 9.6466 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044609 | 0.044609 | 0.044609 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17864 | 0.17864 | 0.17864 | 0.0 | 1.80 Other | | 0.03093 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.352903486802, Press = 1.08972441911952 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17660.785 -17660.785 -17735.201 -17735.201 287.99896 287.99896 31198.58 31198.58 1485.5949 1485.5949 36000 -17660.329 -17660.329 -17736.736 -17736.736 295.70199 295.70199 31231.161 31231.161 -4364.9476 -4364.9476 Loop time of 9.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 8.809 ns/day, 2.725 hours/ns, 101.955 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5413 | 9.5413 | 9.5413 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21153 | 0.21153 | 0.21153 | 0.0 | 2.16 Other | | 0.03081 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.369664437025, Press = -1.94180303655156 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17660.329 -17660.329 -17736.736 -17736.736 295.70199 295.70199 31231.161 31231.161 -4364.9476 -4364.9476 37000 -17659.636 -17659.636 -17736.458 -17736.458 297.30812 297.30812 31235.79 31235.79 -4122.1466 -4122.1466 Loop time of 9.71321 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.953 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5083 | 9.5083 | 9.5083 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044553 | 0.044553 | 0.044553 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 1.54 Other | | 0.011 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.463080180482, Press = -1.46322143260167 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17659.636 -17659.636 -17736.458 -17736.458 297.30812 297.30812 31235.79 31235.79 -4122.1466 -4122.1466 38000 -17660.15 -17660.15 -17737.068 -17737.068 297.68046 297.68046 31201.132 31201.132 1130.4004 1130.4004 Loop time of 9.17531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.417 ns/day, 2.549 hours/ns, 108.988 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9318 | 8.9318 | 8.9318 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064523 | 0.064523 | 0.064523 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.83 Other | | 0.0109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.492713319421, Press = -0.592991646005893 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17660.15 -17660.15 -17737.068 -17737.068 297.68046 297.68046 31201.132 31201.132 1130.4004 1130.4004 39000 -17661.913 -17661.913 -17736.373 -17736.373 288.1686 288.1686 31238.043 31238.043 -4462.5777 -4462.5777 Loop time of 10.1655 on 1 procs for 1000 steps with 2000 atoms Performance: 8.499 ns/day, 2.824 hours/ns, 98.372 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9198 | 9.9198 | 9.9198 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044907 | 0.044907 | 0.044907 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 1.47 Other | | 0.05117 | | | 0.50 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.543083790385, Press = -0.446259759871467 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17661.913 -17661.913 -17736.373 -17736.373 288.1686 288.1686 31238.043 31238.043 -4462.5777 -4462.5777 40000 -17657.143 -17657.143 -17733.793 -17733.793 296.64491 296.64491 31216.826 31216.826 -488.93837 -488.93837 Loop time of 8.909 on 1 procs for 1000 steps with 2000 atoms Performance: 9.698 ns/day, 2.475 hours/ns, 112.246 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6347 | 8.6347 | 8.6347 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064272 | 0.064272 | 0.064272 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.179 | 0.179 | 0.179 | 0.0 | 2.01 Other | | 0.03102 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628757611889, Press = -0.71655886189431 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17657.143 -17657.143 -17733.793 -17733.793 296.64491 296.64491 31216.826 31216.826 -488.93837 -488.93837 41000 -17658.964 -17658.964 -17735.374 -17735.374 295.71696 295.71696 31207.819 31207.819 633.86141 633.86141 Loop time of 10.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 8.404 ns/day, 2.856 hours/ns, 97.266 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 | 10.035 | 10.035 | 10.035 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064954 | 0.064954 | 0.064954 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 1.27 Other | | 0.05117 | | | 0.50 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668777938279, Press = -1.91042167579115 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17658.964 -17658.964 -17735.374 -17735.374 295.71696 295.71696 31207.819 31207.819 633.86141 633.86141 42000 -17662.361 -17662.361 -17735.911 -17735.911 284.64731 284.64731 31203.873 31203.873 44.313516 44.313516 Loop time of 9.58406 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.340 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3785 | 9.3785 | 9.3785 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 1.56 Other | | 0.01113 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613107917288, Press = 0.521837545103201 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17662.361 -17662.361 -17735.911 -17735.911 284.64731 284.64731 31203.873 31203.873 44.313516 44.313516 43000 -17662.143 -17662.143 -17736.717 -17736.717 288.60758 288.60758 31222.891 31222.891 -2520.1407 -2520.1407 Loop time of 9.57187 on 1 procs for 1000 steps with 2000 atoms Performance: 9.026 ns/day, 2.659 hours/ns, 104.473 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3145 | 9.3145 | 9.3145 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065009 | 0.065009 | 0.065009 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18094 | 0.18094 | 0.18094 | 0.0 | 1.89 Other | | 0.01136 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.595023159976, Press = -1.09306141329266 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17662.143 -17662.143 -17736.717 -17736.717 288.60758 288.60758 31222.891 31222.891 -2520.1407 -2520.1407 44000 -17658.178 -17658.178 -17733.721 -17733.721 292.35977 292.35977 31235.573 31235.573 -3338.6784 -3338.6784 Loop time of 9.05292 on 1 procs for 1000 steps with 2000 atoms Performance: 9.544 ns/day, 2.515 hours/ns, 110.462 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9079 | 8.9079 | 8.9079 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 0.27 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 1.21 Other | | 0.01101 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.572906668607, Press = -0.188984774290695 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17658.178 -17658.178 -17733.721 -17733.721 292.35977 292.35977 31235.573 31235.573 -3338.6784 -3338.6784 45000 -17661.26 -17661.26 -17736.649 -17736.649 291.76545 291.76545 31176.953 31176.953 3950.0131 3950.0131 Loop time of 10.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 8.523 ns/day, 2.816 hours/ns, 98.644 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 | 9.9024 | 9.9024 | 9.9024 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044465 | 0.044465 | 0.044465 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17945 | 0.17945 | 0.17945 | 0.0 | 1.77 Other | | 0.01116 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52985136259, Press = -0.635619409013828 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17661.26 -17661.26 -17736.649 -17736.649 291.76545 291.76545 31176.953 31176.953 3950.0131 3950.0131 46000 -17660.57 -17660.57 -17734.991 -17734.991 288.01457 288.01457 31208.07 31208.07 615.11912 615.11912 Loop time of 10.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 8.461 ns/day, 2.836 hours/ns, 97.930 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044504 | 0.044504 | 0.044504 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 1.08 Other | | 0.01109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.560404928939, Press = -0.878265153033006 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17660.57 -17660.57 -17734.991 -17734.991 288.01457 288.01457 31208.07 31208.07 615.11912 615.11912 47000 -17660.101 -17660.101 -17735.101 -17735.101 290.25527 290.25527 31209.107 31209.107 666.19632 666.19632 Loop time of 8.15606 on 1 procs for 1000 steps with 2000 atoms Performance: 10.593 ns/day, 2.266 hours/ns, 122.608 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9665 | 7.9665 | 7.9665 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 1.89 Other | | 0.01109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.55745737152, Press = -0.415336144828984 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17660.101 -17660.101 -17735.101 -17735.101 290.25527 290.25527 31209.107 31209.107 666.19632 666.19632 48000 -17659.862 -17659.862 -17736.011 -17736.011 294.70488 294.70488 31220.768 31220.768 -2315.2553 -2315.2553 Loop time of 10.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 8.501 ns/day, 2.823 hours/ns, 98.393 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9416 | 9.9416 | 9.9416 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064667 | 0.064667 | 0.064667 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14605 | 0.14605 | 0.14605 | 0.0 | 1.44 Other | | 0.01091 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.576825966364, Press = 0.650818445648321 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17659.862 -17659.862 -17736.011 -17736.011 294.70488 294.70488 31220.768 31220.768 -2315.2553 -2315.2553 49000 -17661.453 -17661.453 -17736.244 -17736.244 289.45083 289.45083 31216.475 31216.475 -966.72819 -966.72819 Loop time of 7.83975 on 1 procs for 1000 steps with 2000 atoms Performance: 11.021 ns/day, 2.178 hours/ns, 127.555 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5939 | 7.5939 | 7.5939 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044908 | 0.044908 | 0.044908 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18987 | 0.18987 | 0.18987 | 0.0 | 2.42 Other | | 0.01105 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596055869222, Press = -2.42129585812969 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17661.453 -17661.453 -17736.244 -17736.244 289.45083 289.45083 31216.475 31216.475 -966.72819 -966.72819 50000 -17659.198 -17659.198 -17735.044 -17735.044 293.53171 293.53171 31209.917 31209.917 -635.54152 -635.54152 Loop time of 9.65044 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.622 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 | 9.4448 | 9.4448 | 9.4448 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 1.55 Other | | 0.01102 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668462612242, Press = -1.29857810831119 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17659.198 -17659.198 -17735.044 -17735.044 293.53171 293.53171 31209.917 31209.917 -635.54152 -635.54152 51000 -17658.617 -17658.617 -17736.441 -17736.441 301.18817 301.18817 31224.676 31224.676 -2207.9589 -2207.9589 Loop time of 9.35976 on 1 procs for 1000 steps with 2000 atoms Performance: 9.231 ns/day, 2.600 hours/ns, 106.840 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1959 | 9.1959 | 9.1959 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 1.16 Other | | 0.0109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693359248807, Press = 0.541545045711573 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17658.617 -17658.617 -17736.441 -17736.441 301.18817 301.18817 31224.676 31224.676 -2207.9589 -2207.9589 52000 -17660.722 -17660.722 -17736.462 -17736.462 293.11812 293.11812 31240.573 31240.573 -4804.2512 -4804.2512 Loop time of 8.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 9.757 ns/day, 2.460 hours/ns, 112.927 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6914 | 8.6914 | 8.6914 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 1.45 Other | | 0.01076 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674086737655, Press = 0.356369546712571 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17660.722 -17660.722 -17736.462 -17736.462 293.11812 293.11812 31240.573 31240.573 -4804.2512 -4804.2512 53000 -17662.438 -17662.438 -17737.949 -17737.949 292.23623 292.23623 31221.985 31221.985 -3073.4377 -3073.4377 Loop time of 7.5072 on 1 procs for 1000 steps with 2000 atoms Performance: 11.509 ns/day, 2.085 hours/ns, 133.205 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 | 7.363 | 7.363 | 7.363 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088768 | 0.088768 | 0.088768 | 0.0 | 1.18 Other | | 0.0309 | | | 0.41 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659375839288, Press = -1.01214434661649 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17662.438 -17662.438 -17737.949 -17737.949 292.23623 292.23623 31221.985 31221.985 -3073.4377 -3073.4377 54000 -17659.325 -17659.325 -17737.381 -17737.381 302.08584 302.08584 31208.256 31208.256 -371.41666 -371.41666 Loop time of 8.74075 on 1 procs for 1000 steps with 2000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.407 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5368 | 8.5368 | 8.5368 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 1.70 Other | | 0.03108 | | | 0.36 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659809237422, Press = 0.792917733446468 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17659.325 -17659.325 -17737.381 -17737.381 302.08584 302.08584 31208.256 31208.256 -371.41666 -371.41666 55000 -17660.207 -17660.207 -17736.224 -17736.224 294.19534 294.19534 31217.001 31217.001 -1425.3839 -1425.3839 Loop time of 8.87998 on 1 procs for 1000 steps with 2000 atoms Performance: 9.730 ns/day, 2.467 hours/ns, 112.613 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 | 8.6755 | 8.6755 | 8.6755 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06448 | 0.06448 | 0.06448 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.45 Other | | 0.01096 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658970937923, Press = -0.420134429935448 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17660.207 -17660.207 -17736.224 -17736.224 294.19534 294.19534 31217.001 31217.001 -1425.3839 -1425.3839 56000 -17659.073 -17659.073 -17736.709 -17736.709 300.45635 300.45635 31204.002 31204.002 566.10591 566.10591 Loop time of 9.51359 on 1 procs for 1000 steps with 2000 atoms Performance: 9.082 ns/day, 2.643 hours/ns, 105.113 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2687 | 9.2687 | 9.2687 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044637 | 0.044637 | 0.044637 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16927 | 0.16927 | 0.16927 | 0.0 | 1.78 Other | | 0.03097 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678261583535, Press = 0.243467824555006 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17659.073 -17659.073 -17736.709 -17736.709 300.45635 300.45635 31204.002 31204.002 566.10591 566.10591 57000 -17656.399 -17656.399 -17733.51 -17733.51 298.42848 298.42848 31199.29 31199.29 2172.8588 2172.8588 Loop time of 9.53241 on 1 procs for 1000 steps with 2000 atoms Performance: 9.064 ns/day, 2.648 hours/ns, 104.905 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3673 | 9.3673 | 9.3673 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 1.36 Other | | 0.01113 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677661562419, Press = -0.532972751369136 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17656.399 -17656.399 -17733.51 -17733.51 298.42848 298.42848 31199.29 31199.29 2172.8588 2172.8588 58000 -17660.253 -17660.253 -17735.712 -17735.712 292.03366 292.03366 31226.645 31226.645 -3039.8432 -3039.8432 Loop time of 9.23603 on 1 procs for 1000 steps with 2000 atoms Performance: 9.355 ns/day, 2.566 hours/ns, 108.272 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0114 | 9.0114 | 9.0114 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 1.83 Other | | 0.03098 | | | 0.34 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711747572313, Press = 0.634427581125249 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17660.253 -17660.253 -17735.712 -17735.712 292.03366 292.03366 31226.645 31226.645 -3039.8432 -3039.8432 59000 -17660.436 -17660.436 -17736.993 -17736.993 296.28318 296.28318 31222.593 31222.593 -2473.5022 -2473.5022 Loop time of 8.15403 on 1 procs for 1000 steps with 2000 atoms Performance: 10.596 ns/day, 2.265 hours/ns, 122.639 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8879 | 7.8879 | 7.8879 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064998 | 0.064998 | 0.064998 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18988 | 0.18988 | 0.18988 | 0.0 | 2.33 Other | | 0.0112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741707385375, Press = -1.43388605237019 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17660.436 -17660.436 -17736.993 -17736.993 296.28318 296.28318 31222.593 31222.593 -2473.5022 -2473.5022 60000 -17665.077 -17665.077 -17738.899 -17738.899 285.70084 285.70084 31205.46 31205.46 -541.38098 -541.38098 Loop time of 9.48544 on 1 procs for 1000 steps with 2000 atoms Performance: 9.109 ns/day, 2.635 hours/ns, 105.425 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1997 | 9.1997 | 9.1997 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064891 | 0.064891 | 0.064891 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18961 | 0.18961 | 0.18961 | 0.0 | 2.00 Other | | 0.03123 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698614959739, Press = 1.12140510257135 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17665.077 -17665.077 -17738.899 -17738.899 285.70084 285.70084 31205.46 31205.46 -541.38098 -541.38098 61000 -17661.695 -17661.695 -17736.587 -17736.587 289.84292 289.84292 31194.59 31194.59 2078.0928 2078.0928 Loop time of 8.99644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.604 ns/day, 2.499 hours/ns, 111.155 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7608 | 8.7608 | 8.7608 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20005 | 0.20005 | 0.20005 | 0.0 | 2.22 Other | | 0.01083 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70119006238, Press = -0.614196929290093 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17661.695 -17661.695 -17736.587 -17736.587 289.84292 289.84292 31194.59 31194.59 2078.0928 2078.0928 62000 -17656.082 -17656.082 -17735.424 -17735.424 307.06267 307.06267 31204.661 31204.661 1577.6971 1577.6971 Loop time of 8.61237 on 1 procs for 1000 steps with 2000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.112 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3964 | 8.3964 | 8.3964 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 1.86 Other | | 0.03103 | | | 0.36 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732171476351, Press = -0.579466951100883 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17656.082 -17656.082 -17735.424 -17735.424 307.06267 307.06267 31204.661 31204.661 1577.6971 1577.6971 63000 -17661.07 -17661.07 -17736.273 -17736.273 291.04502 291.04502 31207.789 31207.789 313.05753 313.05753 Loop time of 9.36835 on 1 procs for 1000 steps with 2000 atoms Performance: 9.223 ns/day, 2.602 hours/ns, 106.742 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2029 | 9.2029 | 9.2029 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 1.17 Other | | 0.03099 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772895171053, Press = -0.390461889592919 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17661.07 -17661.07 -17736.273 -17736.273 291.04502 291.04502 31207.789 31207.789 313.05753 313.05753 64000 -17665.049 -17665.049 -17738.022 -17738.022 282.41145 282.41145 31228.551 31228.551 -3086.7529 -3086.7529 Loop time of 8.15285 on 1 procs for 1000 steps with 2000 atoms Performance: 10.598 ns/day, 2.265 hours/ns, 122.656 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9513 | 7.9513 | 7.9513 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024398 | 0.024398 | 0.024398 | 0.0 | 0.30 Output | 0.020088 | 0.020088 | 0.020088 | 0.0 | 0.25 Modify | 0.12614 | 0.12614 | 0.12614 | 0.0 | 1.55 Other | | 0.03097 | | | 0.38 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779923190693, Press = -0.732515346094332 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17665.049 -17665.049 -17738.022 -17738.022 282.41145 282.41145 31228.551 31228.551 -3086.7529 -3086.7529 65000 -17659.914 -17659.914 -17735.13 -17735.13 291.0935 291.0935 31210.054 31210.054 -625.02877 -625.02877 Loop time of 8.11862 on 1 procs for 1000 steps with 2000 atoms Performance: 10.642 ns/day, 2.255 hours/ns, 123.174 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9035 | 7.9035 | 7.9035 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044721 | 0.044721 | 0.044721 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 1.97 Other | | 0.0108 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740907283571, Press = -0.668606844561622 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17659.914 -17659.914 -17735.13 -17735.13 291.0935 291.0935 31210.054 31210.054 -625.02877 -625.02877 66000 -17660.842 -17660.842 -17735.509 -17735.509 288.96738 288.96738 31223.694 31223.694 -1551.6332 -1551.6332 Loop time of 7.62951 on 1 procs for 1000 steps with 2000 atoms Performance: 11.324 ns/day, 2.119 hours/ns, 131.070 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 | 7.4445 | 7.4445 | 7.4445 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 1.96 Other | | 0.011 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724352849003, Press = 0.202762310496529 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17660.842 -17660.842 -17735.509 -17735.509 288.96738 288.96738 31223.694 31223.694 -1551.6332 -1551.6332 67000 -17662.492 -17662.492 -17736.004 -17736.004 284.49865 284.49865 31218.63 31218.63 -2403.7583 -2403.7583 Loop time of 7.61181 on 1 procs for 1000 steps with 2000 atoms Performance: 11.351 ns/day, 2.114 hours/ns, 131.375 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4867 | 7.4867 | 7.4867 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090008 | 0.090008 | 0.090008 | 0.0 | 1.18 Other | | 0.01103 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73922158814, Press = -0.759341634667984 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17662.492 -17662.492 -17736.004 -17736.004 284.49865 284.49865 31218.63 31218.63 -2403.7583 -2403.7583 68000 -17658.996 -17658.996 -17735.92 -17735.92 297.70426 297.70426 31206.318 31206.318 934.16402 934.16402 Loop time of 7.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 11.566 ns/day, 2.075 hours/ns, 133.863 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 | 7.3063 | 7.3063 | 7.3063 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 1.73 Other | | 0.01067 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712654789492, Press = -0.295867447290789 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17658.996 -17658.996 -17735.92 -17735.92 297.70426 297.70426 31206.318 31206.318 934.16402 934.16402 69000 -17656.353 -17656.353 -17734.465 -17734.465 302.30053 302.30053 31234.761 31234.761 -3131.8664 -3131.8664 Loop time of 8.23375 on 1 procs for 1000 steps with 2000 atoms Performance: 10.493 ns/day, 2.287 hours/ns, 121.451 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0283 | 8.0283 | 8.0283 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 2.06 Other | | 0.01088 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.723524498354, Press = -2.5149752793809 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17656.353 -17656.353 -17734.465 -17734.465 302.30053 302.30053 31234.761 31234.761 -3131.8664 -3131.8664 70000 -17662.016 -17662.016 -17736.76 -17736.76 289.26509 289.26509 31225.581 31225.581 -2915.9558 -2915.9558 Loop time of 7.74728 on 1 procs for 1000 steps with 2000 atoms Performance: 11.152 ns/day, 2.152 hours/ns, 129.078 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5417 | 7.5417 | 7.5417 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 1.68 Other | | 0.05096 | | | 0.66 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76404045002, Press = -0.972921203747798 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17662.016 -17662.016 -17736.76 -17736.76 289.26509 289.26509 31225.581 31225.581 -2915.9558 -2915.9558 71000 -17661.058 -17661.058 -17736.031 -17736.031 290.15463 290.15463 31184.541 31184.541 3667.9294 3667.9294 Loop time of 7.20689 on 1 procs for 1000 steps with 2000 atoms Performance: 11.989 ns/day, 2.002 hours/ns, 138.756 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0629 | 7.0629 | 7.0629 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044165 | 0.044165 | 0.044165 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089041 | 0.089041 | 0.089041 | 0.0 | 1.24 Other | | 0.01072 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773511220811, Press = 0.565545435225244 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17661.058 -17661.058 -17736.031 -17736.031 290.15463 290.15463 31184.541 31184.541 3667.9294 3667.9294 72000 -17659.795 -17659.795 -17737.466 -17737.466 300.59399 300.59399 31199.24 31199.24 470.11557 470.11557 Loop time of 7.70388 on 1 procs for 1000 steps with 2000 atoms Performance: 11.215 ns/day, 2.140 hours/ns, 129.805 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5288 | 7.5288 | 7.5288 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 1.82 Other | | 0.0109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731232434744, Press = -0.0281291096635451 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17659.795 -17659.795 -17737.466 -17737.466 300.59399 300.59399 31199.24 31199.24 470.11557 470.11557 73000 -17663.09 -17663.09 -17737.477 -17737.477 287.88626 287.88626 31181.921 31181.921 1982.8087 1982.8087 Loop time of 7.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 11.611 ns/day, 2.067 hours/ns, 134.385 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 | 7.2562 | 7.2562 | 7.2562 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12993 | 0.12993 | 0.12993 | 0.0 | 1.75 Other | | 0.0109 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.719441844088, Press = 0.0115441330058408 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17663.09 -17663.09 -17737.477 -17737.477 287.88626 287.88626 31181.921 31181.921 1982.8087 1982.8087 74000 -17660.487 -17660.487 -17735.262 -17735.262 289.38334 289.38334 31199.515 31199.515 1798.582 1798.582 Loop time of 7.20243 on 1 procs for 1000 steps with 2000 atoms Performance: 11.996 ns/day, 2.001 hours/ns, 138.842 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 | 7.0554 | 7.0554 | 7.0554 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11215 | 0.11215 | 0.11215 | 0.0 | 1.56 Other | | 0.01077 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74387471445, Press = -0.509629886315693 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17660.487 -17660.487 -17735.262 -17735.262 289.38334 289.38334 31199.515 31199.515 1798.582 1798.582 75000 -17661.089 -17661.089 -17736.705 -17736.705 292.63924 292.63924 31193.358 31193.358 2451.5962 2451.5962 Loop time of 6.62476 on 1 procs for 1000 steps with 2000 atoms Performance: 13.042 ns/day, 1.840 hours/ns, 150.949 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 | 6.5005 | 6.5005 | 6.5005 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.089525 | 0.089525 | 0.089525 | 0.0 | 1.35 Other | | 0.01073 | | | 0.16 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73476349337, Press = -1.01170290388322 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17661.089 -17661.089 -17736.705 -17736.705 292.63924 292.63924 31193.358 31193.358 2451.5962 2451.5962 76000 -17661.718 -17661.718 -17736.778 -17736.778 290.4917 290.4917 31215.683 31215.683 -1663.779 -1663.779 Loop time of 6.95622 on 1 procs for 1000 steps with 2000 atoms Performance: 12.421 ns/day, 1.932 hours/ns, 143.756 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8114 | 6.8114 | 6.8114 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08963 | 0.08963 | 0.08963 | 0.0 | 1.29 Other | | 0.03102 | | | 0.45 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740059164065, Press = 0.0340696978918274 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17661.718 -17661.718 -17736.778 -17736.778 290.4917 290.4917 31215.683 31215.683 -1663.779 -1663.779 77000 -17660.169 -17660.169 -17735.148 -17735.148 290.17523 290.17523 31220.913 31220.913 -1407.3001 -1407.3001 Loop time of 7.12264 on 1 procs for 1000 steps with 2000 atoms Performance: 12.130 ns/day, 1.979 hours/ns, 140.397 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 | 6.9382 | 6.9382 | 6.9382 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044056 | 0.044056 | 0.044056 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 1.54 Other | | 0.03086 | | | 0.43 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7272006529, Press = -0.949528769180914 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17660.169 -17660.169 -17735.148 -17735.148 290.17523 290.17523 31220.913 31220.913 -1407.3001 -1407.3001 78000 -17660.817 -17660.817 -17737.747 -17737.747 297.72906 297.72906 31149.594 31149.594 7000.3874 7000.3874 Loop time of 8.04617 on 1 procs for 1000 steps with 2000 atoms Performance: 10.738 ns/day, 2.235 hours/ns, 124.283 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.773 | 7.773 | 7.773 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093829 | 0.093829 | 0.093829 | 0.0 | 1.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1286 | 0.1286 | 0.1286 | 0.0 | 1.60 Other | | 0.05075 | | | 0.63 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734904052396, Press = -0.165953107306272 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17660.817 -17660.817 -17737.747 -17737.747 297.72906 297.72906 31149.594 31149.594 7000.3874 7000.3874 79000 -17665.377 -17665.377 -17740.183 -17740.183 289.50984 289.50984 31210.126 31210.126 -2419.8391 -2419.8391 Loop time of 7.96221 on 1 procs for 1000 steps with 2000 atoms Performance: 10.851 ns/day, 2.212 hours/ns, 125.593 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7581 | 7.7581 | 7.7581 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 2.12 Other | | 0.01097 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718999429289, Press = 0.125391149855145 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17665.377 -17665.377 -17740.183 -17740.183 289.50984 289.50984 31210.126 31210.126 -2419.8391 -2419.8391 80000 -17660.597 -17660.597 -17737.175 -17737.175 296.36601 296.36601 31212.093 31212.093 -1609.5009 -1609.5009 Loop time of 8.72146 on 1 procs for 1000 steps with 2000 atoms Performance: 9.907 ns/day, 2.423 hours/ns, 114.660 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5163 | 8.5163 | 8.5163 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024203 | 0.024203 | 0.024203 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.95 Other | | 0.01088 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692440034515, Press = -0.718536585967514 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17660.597 -17660.597 -17737.175 -17737.175 296.36601 296.36601 31212.093 31212.093 -1609.5009 -1609.5009 81000 -17661.352 -17661.352 -17734.94 -17734.94 284.79503 284.79503 31208.721 31208.721 1005.4808 1005.4808 Loop time of 8.29907 on 1 procs for 1000 steps with 2000 atoms Performance: 10.411 ns/day, 2.305 hours/ns, 120.495 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0526 | 8.0526 | 8.0526 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064471 | 0.064471 | 0.064471 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 2.06 Other | | 0.01099 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702087235535, Press = -0.361147499080188 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17661.352 -17661.352 -17734.94 -17734.94 284.79503 284.79503 31208.721 31208.721 1005.4808 1005.4808 82000 -17658.878 -17658.878 -17735.428 -17735.428 296.25757 296.25757 31205.603 31205.603 635.10943 635.10943 Loop time of 7.72334 on 1 procs for 1000 steps with 2000 atoms Performance: 11.187 ns/day, 2.145 hours/ns, 129.478 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4582 | 7.4582 | 7.4582 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044568 | 0.044568 | 0.044568 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 2.72 Other | | 0.01075 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708254337345, Press = 0.0471478298440374 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17658.878 -17658.878 -17735.428 -17735.428 296.25757 296.25757 31205.603 31205.603 635.10943 635.10943 83000 -17657.745 -17657.745 -17734.778 -17734.778 298.12663 298.12663 31194.085 31194.085 2250.7974 2250.7974 Loop time of 8.09919 on 1 procs for 1000 steps with 2000 atoms Performance: 10.668 ns/day, 2.250 hours/ns, 123.469 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 | 7.8942 | 7.8942 | 7.8942 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16996 | 0.16996 | 0.16996 | 0.0 | 2.10 Other | | 0.01088 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713797843204, Press = -0.0584393774486692 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17657.745 -17657.745 -17734.778 -17734.778 298.12663 298.12663 31194.085 31194.085 2250.7974 2250.7974 84000 -17661.642 -17661.642 -17735.569 -17735.569 286.10642 286.10642 31194.796 31194.796 1681.7069 1681.7069 Loop time of 9.46142 on 1 procs for 1000 steps with 2000 atoms Performance: 9.132 ns/day, 2.628 hours/ns, 105.692 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2751 | 9.2751 | 9.2751 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 1.59 Other | | 0.01094 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750025969808, Press = 0.263598781095953 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17661.642 -17661.642 -17735.569 -17735.569 286.10642 286.10642 31194.796 31194.796 1681.7069 1681.7069 85000 -17658.854 -17658.854 -17733.865 -17733.865 290.30231 290.30231 31213.825 31213.825 -129.3846 -129.3846 Loop time of 7.42335 on 1 procs for 1000 steps with 2000 atoms Performance: 11.639 ns/day, 2.062 hours/ns, 134.710 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2983 | 7.2983 | 7.2983 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089853 | 0.089853 | 0.089853 | 0.0 | 1.21 Other | | 0.01092 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787138428299, Press = 0.338984140493727 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17658.854 -17658.854 -17733.865 -17733.865 290.30231 290.30231 31213.825 31213.825 -129.3846 -129.3846 86000 -17659.021 -17659.021 -17737.488 -17737.488 303.67698 303.67698 31184.637 31184.637 2545.0004 2545.0004 Loop time of 7.14047 on 1 procs for 1000 steps with 2000 atoms Performance: 12.100 ns/day, 1.983 hours/ns, 140.047 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9337 | 6.9337 | 6.9337 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064446 | 0.064446 | 0.064446 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11057 | 0.11057 | 0.11057 | 0.0 | 1.55 Other | | 0.03176 | | | 0.44 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788641406528, Press = -0.30477479557659 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17659.021 -17659.021 -17737.488 -17737.488 303.67698 303.67698 31184.637 31184.637 2545.0004 2545.0004 87000 -17662.086 -17662.086 -17735.793 -17735.793 285.25334 285.25334 31227.753 31227.753 -2644.0384 -2644.0384 Loop time of 7.99713 on 1 procs for 1000 steps with 2000 atoms Performance: 10.804 ns/day, 2.221 hours/ns, 125.045 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7989 | 7.7989 | 7.7989 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 1.54 Other | | 0.0108 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760468466209, Press = 0.188041659151809 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17662.086 -17662.086 -17735.793 -17735.793 285.25334 285.25334 31227.753 31227.753 -2644.0384 -2644.0384 88000 -17661.613 -17661.613 -17738.655 -17738.655 298.15935 298.15935 31208.88 31208.88 -1847.1672 -1847.1672 Loop time of 7.41475 on 1 procs for 1000 steps with 2000 atoms Performance: 11.652 ns/day, 2.060 hours/ns, 134.866 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2092 | 7.2092 | 7.2092 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064298 | 0.064298 | 0.064298 | 0.0 | 0.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.76 Other | | 0.01091 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754680266608, Press = 0.0119540917019982 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17661.613 -17661.613 -17738.655 -17738.655 298.15935 298.15935 31208.88 31208.88 -1847.1672 -1847.1672 89000 -17660.807 -17660.807 -17736.328 -17736.328 292.27574 292.27574 31246.267 31246.267 -5911.7799 -5911.7799 Loop time of 6.87278 on 1 procs for 1000 steps with 2000 atoms Performance: 12.571 ns/day, 1.909 hours/ns, 145.501 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7273 | 6.7273 | 6.7273 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.089681 | 0.089681 | 0.089681 | 0.0 | 1.30 Other | | 0.01102 | | | 0.16 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724715226321, Press = -0.566057083768255 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17660.807 -17660.807 -17736.328 -17736.328 292.27574 292.27574 31246.267 31246.267 -5911.7799 -5911.7799 90000 -17664.776 -17664.776 -17739.45 -17739.45 288.99405 288.99405 31230.008 31230.008 -5349.4412 -5349.4412 Loop time of 6.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 12.927 ns/day, 1.857 hours/ns, 149.613 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5376 | 6.5376 | 6.5376 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 1.64 Other | | 0.01107 | | | 0.17 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716757914622, Press = -0.765027977713674 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17664.776 -17664.776 -17739.45 -17739.45 288.99405 288.99405 31230.008 31230.008 -5349.4412 -5349.4412 91000 -17657.862 -17657.862 -17736.939 -17736.939 306.03869 306.03869 31214.151 31214.151 -1943.9356 -1943.9356 Loop time of 7.09991 on 1 procs for 1000 steps with 2000 atoms Performance: 12.169 ns/day, 1.972 hours/ns, 140.847 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 | 6.8644 | 6.8644 | 6.8644 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15955 | 0.15955 | 0.15955 | 0.0 | 2.25 Other | | 0.03109 | | | 0.44 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693525322672, Press = -0.731347012804408 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17657.862 -17657.862 -17736.939 -17736.939 306.03869 306.03869 31214.151 31214.151 -1943.9356 -1943.9356 92000 -17662.18 -17662.18 -17736.639 -17736.639 288.16549 288.16549 31235.451 31235.451 -4041.6953 -4041.6953 Loop time of 7.28294 on 1 procs for 1000 steps with 2000 atoms Performance: 11.863 ns/day, 2.023 hours/ns, 137.307 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 | 7.1181 | 7.1181 | 7.1181 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 1.78 Other | | 0.01089 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724407051844, Press = -0.598107124776511 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17662.18 -17662.18 -17736.639 -17736.639 288.16549 288.16549 31235.451 31235.451 -4041.6953 -4041.6953 93000 -17663.009 -17663.009 -17738.671 -17738.671 292.81849 292.81849 31206.162 31206.162 -1811.4824 -1811.4824 Loop time of 8.03274 on 1 procs for 1000 steps with 2000 atoms Performance: 10.756 ns/day, 2.231 hours/ns, 124.491 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8674 | 7.8674 | 7.8674 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024368 | 0.024368 | 0.024368 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10986 | 0.10986 | 0.10986 | 0.0 | 1.37 Other | | 0.03103 | | | 0.39 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733921097966, Press = -0.255329838988416 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17663.009 -17663.009 -17738.671 -17738.671 292.81849 292.81849 31206.162 31206.162 -1811.4824 -1811.4824 94000 -17660.308 -17660.308 -17735.698 -17735.698 291.76553 291.76553 31228.359 31228.359 -3089.7654 -3089.7654 Loop time of 7.70664 on 1 procs for 1000 steps with 2000 atoms Performance: 11.211 ns/day, 2.141 hours/ns, 129.758 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5488 | 7.5488 | 7.5488 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 1.60 Other | | 0.01078 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706553439974, Press = 0.191002332375284 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17660.308 -17660.308 -17735.698 -17735.698 291.76553 291.76553 31228.359 31228.359 -3089.7654 -3089.7654 95000 -17661.485 -17661.485 -17736.802 -17736.802 291.48705 291.48705 31185.458 31185.458 2345.6579 2345.6579 Loop time of 8.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 9.955 ns/day, 2.411 hours/ns, 115.215 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 | 8.4731 | 8.4731 | 8.4731 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064135 | 0.064135 | 0.064135 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1312 | 0.1312 | 0.1312 | 0.0 | 1.51 Other | | 0.01097 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711170508587, Press = -0.431732247820981 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17661.485 -17661.485 -17736.802 -17736.802 291.48705 291.48705 31185.458 31185.458 2345.6579 2345.6579 96000 -17659.649 -17659.649 -17735.976 -17735.976 295.39517 295.39517 31217.023 31217.023 -2076.7898 -2076.7898 Loop time of 7.43483 on 1 procs for 1000 steps with 2000 atoms Performance: 11.621 ns/day, 2.065 hours/ns, 134.502 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 | 7.2899 | 7.2899 | 7.2899 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090286 | 0.090286 | 0.090286 | 0.0 | 1.21 Other | | 0.03073 | | | 0.41 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710070998169, Press = -0.724954561879578 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17659.649 -17659.649 -17735.976 -17735.976 295.39517 295.39517 31217.023 31217.023 -2076.7898 -2076.7898 97000 -17661.009 -17661.009 -17735.212 -17735.212 287.17425 287.17425 31198.704 31198.704 1265.1283 1265.1283 Loop time of 6.70777 on 1 procs for 1000 steps with 2000 atoms Performance: 12.881 ns/day, 1.863 hours/ns, 149.081 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 | 6.5645 | 6.5645 | 6.5645 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 1.62 Other | | 0.0108 | | | 0.16 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744689528154, Press = 0.0526564839423297 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17661.009 -17661.009 -17735.212 -17735.212 287.17425 287.17425 31198.704 31198.704 1265.1283 1265.1283 98000 -17656.897 -17656.897 -17733.608 -17733.608 296.87889 296.87889 31203.881 31203.881 2295.2916 2295.2916 Loop time of 6.37265 on 1 procs for 1000 steps with 2000 atoms Performance: 13.558 ns/day, 1.770 hours/ns, 156.921 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1872 | 6.1872 | 6.1872 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064567 | 0.064567 | 0.064567 | 0.0 | 1.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10996 | 0.10996 | 0.10996 | 0.0 | 1.73 Other | | 0.01089 | | | 0.17 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766643149461, Press = 0.0787375460169089 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17656.897 -17656.897 -17733.608 -17733.608 296.87889 296.87889 31203.881 31203.881 2295.2916 2295.2916 99000 -17660.23 -17660.23 -17737.475 -17737.475 298.94521 298.94521 31237.469 31237.469 -5667.7672 -5667.7672 Loop time of 7.13126 on 1 procs for 1000 steps with 2000 atoms Performance: 12.116 ns/day, 1.981 hours/ns, 140.228 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 | 6.8945 | 6.8945 | 6.8945 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20165 | 0.20165 | 0.20165 | 0.0 | 2.83 Other | | 0.01069 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781949631025, Press = -0.168510251348809 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17660.23 -17660.23 -17737.475 -17737.475 298.94521 298.94521 31237.469 31237.469 -5667.7672 -5667.7672 100000 -17658.296 -17658.296 -17735.856 -17735.856 300.1643 300.1643 31232.337 31232.337 -3065.6174 -3065.6174 Loop time of 7.9567 on 1 procs for 1000 steps with 2000 atoms Performance: 10.859 ns/day, 2.210 hours/ns, 125.680 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7703 | 7.7703 | 7.7703 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13017 | 0.13017 | 0.13017 | 0.0 | 1.64 Other | | 0.03099 | | | 0.39 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785566518307, Press = -0.219625040010508 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17658.296 -17658.296 -17735.856 -17735.856 300.1643 300.1643 31232.337 31232.337 -3065.6174 -3065.6174 101000 -17661.273 -17661.273 -17736.197 -17736.197 289.96582 289.96582 31184.591 31184.591 2601.1802 2601.1802 Loop time of 7.08404 on 1 procs for 1000 steps with 2000 atoms Performance: 12.196 ns/day, 1.968 hours/ns, 141.162 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 | 6.8992 | 6.8992 | 6.8992 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044179 | 0.044179 | 0.044179 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 1.55 Other | | 0.03073 | | | 0.43 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797036433276, Press = 0.103280482435133 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17661.273 -17661.273 -17736.197 -17736.197 289.96582 289.96582 31184.591 31184.591 2601.1802 2601.1802 102000 -17661.562 -17661.562 -17737.06 -17737.06 292.1842 292.1842 31209.301 31209.301 -1346.6535 -1346.6535 Loop time of 8.3216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.383 ns/day, 2.312 hours/ns, 120.169 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0974 | 8.0974 | 8.0974 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 1.79 Other | | 0.03101 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831937466531, Press = -0.799595488320068 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17661.562 -17661.562 -17737.06 -17737.06 292.1842 292.1842 31209.301 31209.301 -1346.6535 -1346.6535 103000 -17661.099 -17661.099 -17736.686 -17736.686 292.52786 292.52786 31217.75 31217.75 -2786.8381 -2786.8381 Loop time of 7.89025 on 1 procs for 1000 steps with 2000 atoms Performance: 10.950 ns/day, 2.192 hours/ns, 126.739 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 | 7.7059 | 7.7059 | 7.7059 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 1.89 Other | | 0.01077 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844404157122, Press = -0.00992233156521697 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17661.099 -17661.099 -17736.686 -17736.686 292.52786 292.52786 31217.75 31217.75 -2786.8381 -2786.8381 104000 -17659.722 -17659.722 -17737.242 -17737.242 300.00905 300.00905 31209.819 31209.819 -839.21281 -839.21281 Loop time of 7.12576 on 1 procs for 1000 steps with 2000 atoms Performance: 12.125 ns/day, 1.979 hours/ns, 140.336 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 | 6.9811 | 6.9811 | 6.9811 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.54 Other | | 0.01084 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818437134319, Press = 0.130690613091984 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17659.722 -17659.722 -17737.242 -17737.242 300.00905 300.00905 31209.819 31209.819 -839.21281 -839.21281 105000 -17662.791 -17662.791 -17737.638 -17737.638 289.66522 289.66522 31202.686 31202.686 366.84509 366.84509 Loop time of 7.25584 on 1 procs for 1000 steps with 2000 atoms Performance: 11.908 ns/day, 2.016 hours/ns, 137.820 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1215 | 7.1215 | 7.1215 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099702 | 0.099702 | 0.099702 | 0.0 | 1.37 Other | | 0.01071 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804733472441, Press = -0.549745567162458 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17662.791 -17662.791 -17737.638 -17737.638 289.66522 289.66522 31202.686 31202.686 366.84509 366.84509 106000 -17661.255 -17661.255 -17735.956 -17735.956 289.09783 289.09783 31199.301 31199.301 -77.256571 -77.256571 Loop time of 8.32667 on 1 procs for 1000 steps with 2000 atoms Performance: 10.376 ns/day, 2.313 hours/ns, 120.096 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1821 | 8.1821 | 8.1821 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024341 | 0.024341 | 0.024341 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.10938 | 0.10938 | 0.10938 | 0.0 | 1.31 Other | | 0.01078 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81323039508, Press = 0.732457966124067 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17661.255 -17661.255 -17735.956 -17735.956 289.09783 289.09783 31199.301 31199.301 -77.256571 -77.256571 107000 -17659.252 -17659.252 -17736.378 -17736.378 298.48514 298.48514 31194.054 31194.054 1880.0107 1880.0107 Loop time of 7.99794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.803 ns/day, 2.222 hours/ns, 125.032 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7524 | 7.7524 | 7.7524 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044319 | 0.044319 | 0.044319 | 0.0 | 0.55 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19029 | 0.19029 | 0.19029 | 0.0 | 2.38 Other | | 0.01084 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819954488018, Press = 0.0106465114418476 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17659.252 -17659.252 -17736.378 -17736.378 298.48514 298.48514 31194.054 31194.054 1880.0107 1880.0107 108000 -17660.307 -17660.307 -17735.34 -17735.34 290.3855 290.3855 31220.735 31220.735 -1652.904 -1652.904 Loop time of 8.15303 on 1 procs for 1000 steps with 2000 atoms Performance: 10.597 ns/day, 2.265 hours/ns, 122.654 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9813 | 7.9813 | 7.9813 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 1.43 Other | | 0.0109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812643485589, Press = -0.572603555435941 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17660.307 -17660.307 -17735.34 -17735.34 290.3855 290.3855 31220.735 31220.735 -1652.904 -1652.904 109000 -17661.056 -17661.056 -17738.103 -17738.103 298.17915 298.17915 31173.816 31173.816 3141.9078 3141.9078 Loop time of 7.18491 on 1 procs for 1000 steps with 2000 atoms Performance: 12.025 ns/day, 1.996 hours/ns, 139.181 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 | 7.0203 | 7.0203 | 7.0203 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024429 | 0.024429 | 0.024429 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 1.80 Other | | 0.01096 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82038337355, Press = -0.120390951129569 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17661.056 -17661.056 -17738.103 -17738.103 298.17915 298.17915 31173.816 31173.816 3141.9078 3141.9078 110000 -17656.364 -17656.364 -17732.771 -17732.771 295.70415 295.70415 31212.415 31212.415 434.08315 434.08315 Loop time of 9.8358 on 1 procs for 1000 steps with 2000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.669 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 | 9.6387 | 9.6387 | 9.6387 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.48 Other | | 0.01124 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841701566122, Press = -0.408934248706939 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17656.364 -17656.364 -17732.771 -17732.771 295.70415 295.70415 31212.415 31212.415 434.08315 434.08315 111000 -17662.919 -17662.919 -17736.243 -17736.243 283.7697 283.7697 31214.503 31214.503 -1466.2548 -1466.2548 Loop time of 10.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 8.604 ns/day, 2.789 hours/ns, 99.583 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8101 | 9.8101 | 9.8101 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15556 | 0.15556 | 0.15556 | 0.0 | 1.55 Other | | 0.05094 | | | 0.51 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857466828857, Press = -0.235856343934108 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17662.919 -17662.919 -17736.243 -17736.243 283.7697 283.7697 31214.503 31214.503 -1466.2548 -1466.2548 112000 -17661.076 -17661.076 -17737.906 -17737.906 297.34302 297.34302 31179.284 31179.284 3125.5099 3125.5099 Loop time of 10.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 8.519 ns/day, 2.817 hours/ns, 98.601 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8593 | 9.8593 | 9.8593 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065523 | 0.065523 | 0.065523 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.83 Other | | 0.03124 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874482295368, Press = -0.564088349408776 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17661.076 -17661.076 -17737.906 -17737.906 297.34302 297.34302 31179.284 31179.284 3125.5099 3125.5099 113000 -17658.791 -17658.791 -17735.496 -17735.496 296.85718 296.85718 31211.938 31211.938 -95.495149 -95.495149 Loop time of 7.65725 on 1 procs for 1000 steps with 2000 atoms Performance: 11.283 ns/day, 2.127 hours/ns, 130.595 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 | 7.4283 | 7.4283 | 7.4283 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 0.47 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18225 | 0.18225 | 0.18225 | 0.0 | 2.38 Other | | 0.01102 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888231904167, Press = 0.0509669285631179 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17658.791 -17658.791 -17735.496 -17735.496 296.85718 296.85718 31211.938 31211.938 -95.495149 -95.495149 114000 -17661.475 -17661.475 -17737.169 -17737.169 292.942 292.942 31232.252 31232.252 -3199.1777 -3199.1777 Loop time of 10.2843 on 1 procs for 1000 steps with 2000 atoms Performance: 8.401 ns/day, 2.857 hours/ns, 97.236 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 | 10.003 | 10.003 | 10.003 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045126 | 0.045126 | 0.045126 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20481 | 0.20481 | 0.20481 | 0.0 | 1.99 Other | | 0.03091 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902867125132, Press = -1.05411025213841 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17661.475 -17661.475 -17737.169 -17737.169 292.942 292.942 31232.252 31232.252 -3199.1777 -3199.1777 115000 -17661.101 -17661.101 -17736.624 -17736.624 292.27968 292.27968 31206.812 31206.812 289.03526 289.03526 Loop time of 10.4263 on 1 procs for 1000 steps with 2000 atoms Performance: 8.287 ns/day, 2.896 hours/ns, 95.912 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 | 10.044 | 10.044 | 10.044 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065661 | 0.065661 | 0.065661 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28554 | 0.28554 | 0.28554 | 0.0 | 2.74 Other | | 0.03105 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907817098407, Press = 0.0728876763019493 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17661.101 -17661.101 -17736.624 -17736.624 292.27968 292.27968 31206.812 31206.812 289.03526 289.03526 116000 -17659.158 -17659.158 -17734.855 -17734.855 292.954 292.954 31215.584 31215.584 -1055.5432 -1055.5432 Loop time of 9.76919 on 1 procs for 1000 steps with 2000 atoms Performance: 8.844 ns/day, 2.714 hours/ns, 102.363 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5069 | 9.5069 | 9.5069 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20566 | 0.20566 | 0.20566 | 0.0 | 2.11 Other | | 0.03122 | | | 0.32 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891054168006, Press = -0.333927702776757 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17659.158 -17659.158 -17734.855 -17734.855 292.954 292.954 31215.584 31215.584 -1055.5432 -1055.5432 117000 -17660.013 -17660.013 -17734.83 -17734.83 289.55214 289.55214 31201.68 31201.68 854.54832 854.54832 Loop time of 9.08674 on 1 procs for 1000 steps with 2000 atoms Performance: 9.508 ns/day, 2.524 hours/ns, 110.050 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9068 | 8.9068 | 8.9068 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 1.59 Other | | 0.01088 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893780388001, Press = 0.451056158130569 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17660.013 -17660.013 -17734.83 -17734.83 289.55214 289.55214 31201.68 31201.68 854.54832 854.54832 118000 -17661.799 -17661.799 -17737.739 -17737.739 293.89565 293.89565 31182.7 31182.7 2558.0003 2558.0003 Loop time of 9.43207 on 1 procs for 1000 steps with 2000 atoms Performance: 9.160 ns/day, 2.620 hours/ns, 106.021 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 1.55 Other | | 0.03122 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924912497689, Press = -0.160267045197724 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17661.799 -17661.799 -17737.739 -17737.739 293.89565 293.89565 31182.7 31182.7 2558.0003 2558.0003 119000 -17660.299 -17660.299 -17735.891 -17735.891 292.54673 292.54673 31189.834 31189.834 1859.2024 1859.2024 Loop time of 7.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 11.488 ns/day, 2.089 hours/ns, 132.965 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 | 7.3401 | 7.3401 | 7.3401 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064792 | 0.064792 | 0.064792 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1049 | 0.1049 | 0.1049 | 0.0 | 1.39 Other | | 0.01094 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918392862486, Press = -0.964643760207656 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17660.299 -17660.299 -17735.891 -17735.891 292.54673 292.54673 31189.834 31189.834 1859.2024 1859.2024 120000 -17663.797 -17663.797 -17736.995 -17736.995 283.28258 283.28258 31184.513 31184.513 3521.3309 3521.3309 Loop time of 10.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 8.471 ns/day, 2.833 hours/ns, 98.048 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10611 | 0.10611 | 0.10611 | 0.0 | 1.04 Other | | 0.01101 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896323158929, Press = 0.0603220297922909 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17663.797 -17663.797 -17736.995 -17736.995 283.28258 283.28258 31184.513 31184.513 3521.3309 3521.3309 121000 -17661.981 -17661.981 -17736.626 -17736.626 288.88554 288.88554 31196.632 31196.632 986.32 986.32 Loop time of 8.14281 on 1 procs for 1000 steps with 2000 atoms Performance: 10.611 ns/day, 2.262 hours/ns, 122.808 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9418 | 7.9418 | 7.9418 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045063 | 0.045063 | 0.045063 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.78 Other | | 0.01092 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895358429375, Press = -0.312092748729379 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17661.981 -17661.981 -17736.626 -17736.626 288.88554 288.88554 31196.632 31196.632 986.32 986.32 122000 -17660.417 -17660.417 -17737.45 -17737.45 298.12382 298.12382 31172.419 31172.419 4143.9584 4143.9584 Loop time of 7.60788 on 1 procs for 1000 steps with 2000 atoms Performance: 11.357 ns/day, 2.113 hours/ns, 131.443 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4453 | 7.4453 | 7.4453 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 1.66 Other | | 0.01107 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883490678958, Press = -0.0423440811218236 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17660.417 -17660.417 -17737.45 -17737.45 298.12382 298.12382 31172.419 31172.419 4143.9584 4143.9584 123000 -17662.166 -17662.166 -17738.841 -17738.841 296.74096 296.74096 31206.596 31206.596 -1387.6029 -1387.6029 Loop time of 8.22775 on 1 procs for 1000 steps with 2000 atoms Performance: 10.501 ns/day, 2.285 hours/ns, 121.540 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 | 8.045 | 8.045 | 8.045 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14679 | 0.14679 | 0.14679 | 0.0 | 1.78 Other | | 0.01109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888381857902, Press = 0.0130270485873393 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17662.166 -17662.166 -17738.841 -17738.841 296.74096 296.74096 31206.596 31206.596 -1387.6029 -1387.6029 124000 -17659.515 -17659.515 -17735.782 -17735.782 295.16213 295.16213 31230.433 31230.433 -2438.5795 -2438.5795 Loop time of 8.76005 on 1 procs for 1000 steps with 2000 atoms Performance: 9.863 ns/day, 2.433 hours/ns, 114.155 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5976 | 8.5976 | 8.5976 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.44 Other | | 0.0111 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899995198878, Press = -0.310411459389515 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17659.515 -17659.515 -17735.782 -17735.782 295.16213 295.16213 31230.433 31230.433 -2438.5795 -2438.5795 125000 -17662.945 -17662.945 -17737.396 -17737.396 288.13382 288.13382 31198.018 31198.018 515.16269 515.16269 Loop time of 8.73669 on 1 procs for 1000 steps with 2000 atoms Performance: 9.889 ns/day, 2.427 hours/ns, 114.460 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5532 | 8.5532 | 8.5532 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.23 Other | | 0.05099 | | | 0.58 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896516421924, Press = -0.399928454711802 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17662.945 -17662.945 -17737.396 -17737.396 288.13382 288.13382 31198.018 31198.018 515.16269 515.16269 126000 -17658.374 -17658.374 -17735.143 -17735.143 297.10526 297.10526 31233.764 31233.764 -2307.6842 -2307.6842 Loop time of 8.3045 on 1 procs for 1000 steps with 2000 atoms Performance: 10.404 ns/day, 2.307 hours/ns, 120.417 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 | 8.1008 | 8.1008 | 8.1008 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045109 | 0.045109 | 0.045109 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 1.77 Other | | 0.0115 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898860626893, Press = -0.493942301248307 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17658.374 -17658.374 -17735.143 -17735.143 297.10526 297.10526 31233.764 31233.764 -2307.6842 -2307.6842 127000 -17661.468 -17661.468 -17738.227 -17738.227 297.06343 297.06343 31199.382 31199.382 -7.7592327 -7.7592327 Loop time of 9.25975 on 1 procs for 1000 steps with 2000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 107.994 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0376 | 9.0376 | 9.0376 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02495 | 0.02495 | 0.02495 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14608 | 0.14608 | 0.14608 | 0.0 | 1.58 Other | | 0.05112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898622400905, Press = -0.229053024720909 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17661.468 -17661.468 -17738.227 -17738.227 297.06343 297.06343 31199.382 31199.382 -7.7592327 -7.7592327 128000 -17657.996 -17657.996 -17734.341 -17734.341 295.46222 295.46222 31211.737 31211.737 313.01265 313.01265 Loop time of 9.06248 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.345 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8601 | 8.8601 | 8.8601 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045076 | 0.045076 | 0.045076 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1462 | 0.1462 | 0.1462 | 0.0 | 1.61 Other | | 0.01106 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880223180939, Press = -0.38975303080316 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17657.996 -17657.996 -17734.341 -17734.341 295.46222 295.46222 31211.737 31211.737 313.01265 313.01265 129000 -17662.062 -17662.062 -17736.654 -17736.654 288.67927 288.67927 31202.784 31202.784 907.16971 907.16971 Loop time of 8.75878 on 1 procs for 1000 steps with 2000 atoms Performance: 9.864 ns/day, 2.433 hours/ns, 114.171 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5258 | 8.5258 | 8.5258 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08477 | 0.08477 | 0.08477 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.45 Other | | 0.02101 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881608018344, Press = -0.083436523271529 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17662.062 -17662.062 -17736.654 -17736.654 288.67927 288.67927 31202.784 31202.784 907.16971 907.16971 130000 -17658.408 -17658.408 -17735.564 -17735.564 298.59912 298.59912 31227.133 31227.133 -2051.1688 -2051.1688 Loop time of 9.04104 on 1 procs for 1000 steps with 2000 atoms Performance: 9.556 ns/day, 2.511 hours/ns, 110.607 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7613 | 8.7613 | 8.7613 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044912 | 0.044912 | 0.044912 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 2.47 Other | | 0.01119 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889218975242, Press = -0.756816692199583 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17658.408 -17658.408 -17735.564 -17735.564 298.59912 298.59912 31227.133 31227.133 -2051.1688 -2051.1688 131000 -17662.654 -17662.654 -17737.461 -17737.461 289.50934 289.50934 31176.489 31176.489 4207.0427 4207.0427 Loop time of 8.54645 on 1 procs for 1000 steps with 2000 atoms Performance: 10.109 ns/day, 2.374 hours/ns, 117.008 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3045 | 8.3045 | 8.3045 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20632 | 0.20632 | 0.20632 | 0.0 | 2.41 Other | | 0.01097 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889502626691, Press = -0.0420450139640855 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17662.654 -17662.654 -17737.461 -17737.461 289.50934 289.50934 31176.489 31176.489 4207.0427 4207.0427 132000 -17660.077 -17660.077 -17738.257 -17738.257 302.56403 302.56403 31197.854 31197.854 1114.5944 1114.5944 Loop time of 8.13217 on 1 procs for 1000 steps with 2000 atoms Performance: 10.624 ns/day, 2.259 hours/ns, 122.968 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9089 | 7.9089 | 7.9089 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063651 | 0.063651 | 0.063651 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 1.83 Other | | 0.01104 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89417157767, Press = 0.000714009272221639 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17660.077 -17660.077 -17738.257 -17738.257 302.56403 302.56403 31197.854 31197.854 1114.5944 1114.5944 133000 -17658.703 -17658.703 -17735.187 -17735.187 296.00155 296.00155 31192.114 31192.114 2624.2363 2624.2363 Loop time of 8.77191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.850 ns/day, 2.437 hours/ns, 114.000 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 | 8.5688 | 8.5688 | 8.5688 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065007 | 0.065007 | 0.065007 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12703 | 0.12703 | 0.12703 | 0.0 | 1.45 Other | | 0.01107 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905435009018, Press = -0.472019436385801 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17658.703 -17658.703 -17735.187 -17735.187 296.00155 296.00155 31192.114 31192.114 2624.2363 2624.2363 134000 -17661.522 -17661.522 -17735.952 -17735.952 288.05073 288.05073 31233.239 31233.239 -3684.2758 -3684.2758 Loop time of 9.47548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.118 ns/day, 2.632 hours/ns, 105.536 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.272 | 9.272 | 9.272 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045189 | 0.045189 | 0.045189 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.55 Other | | 0.01102 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921788761029, Press = -0.176720405314023 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17661.522 -17661.522 -17735.952 -17735.952 288.05073 288.05073 31233.239 31233.239 -3684.2758 -3684.2758 135000 -17658.881 -17658.881 -17735.583 -17735.583 296.84589 296.84589 31218.387 31218.387 -1574.0603 -1574.0603 Loop time of 8.40423 on 1 procs for 1000 steps with 2000 atoms Performance: 10.281 ns/day, 2.335 hours/ns, 118.988 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 | 8.1811 | 8.1811 | 8.1811 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045003 | 0.045003 | 0.045003 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 1.99 Other | | 0.01092 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926171645499, Press = 0.115412005140163 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17658.881 -17658.881 -17735.583 -17735.583 296.84589 296.84589 31218.387 31218.387 -1574.0603 -1574.0603 136000 -17658.668 -17658.668 -17734.901 -17734.901 295.02982 295.02982 31189.219 31189.219 2781.4787 2781.4787 Loop time of 8.53907 on 1 procs for 1000 steps with 2000 atoms Performance: 10.118 ns/day, 2.372 hours/ns, 117.109 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2774 | 8.2774 | 8.2774 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044882 | 0.044882 | 0.044882 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18587 | 0.18587 | 0.18587 | 0.0 | 2.18 Other | | 0.03086 | | | 0.36 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940915994846, Press = -0.146693312040011 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17658.668 -17658.668 -17734.901 -17734.901 295.02982 295.02982 31189.219 31189.219 2781.4787 2781.4787 137000 -17664.846 -17664.846 -17739.729 -17739.729 289.80489 289.80489 31216.848 31216.848 -2532.95 -2532.95 Loop time of 7.91998 on 1 procs for 1000 steps with 2000 atoms Performance: 10.909 ns/day, 2.200 hours/ns, 126.263 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7238 | 7.7238 | 7.7238 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044472 | 0.044472 | 0.044472 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1407 | 0.1407 | 0.1407 | 0.0 | 1.78 Other | | 0.01099 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938471924216, Press = -0.443205807270629 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17664.846 -17664.846 -17739.729 -17739.729 289.80489 289.80489 31216.848 31216.848 -2532.95 -2532.95 138000 -17658.943 -17658.943 -17734.153 -17734.153 291.06761 291.06761 31193.551 31193.551 2090.663 2090.663 Loop time of 7.39851 on 1 procs for 1000 steps with 2000 atoms Performance: 11.678 ns/day, 2.055 hours/ns, 135.162 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2563 | 7.2563 | 7.2563 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086534 | 0.086534 | 0.086534 | 0.0 | 1.17 Other | | 0.03099 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920770760677, Press = 0.147905835662571 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17658.943 -17658.943 -17734.153 -17734.153 291.06761 291.06761 31193.551 31193.551 2090.663 2090.663 139000 -17659.341 -17659.341 -17737.396 -17737.396 302.08156 302.08156 31228.486 31228.486 -2701.0768 -2701.0768 Loop time of 7.87714 on 1 procs for 1000 steps with 2000 atoms Performance: 10.968 ns/day, 2.188 hours/ns, 126.950 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 | 7.615 | 7.615 | 7.615 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064744 | 0.064744 | 0.064744 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18647 | 0.18647 | 0.18647 | 0.0 | 2.37 Other | | 0.01093 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924035292165, Press = -0.293362015206371 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17659.341 -17659.341 -17737.396 -17737.396 302.08156 302.08156 31228.486 31228.486 -2701.0768 -2701.0768 140000 -17662.892 -17662.892 -17737.129 -17737.129 287.30512 287.30512 31201.245 31201.245 -1042.529 -1042.529 Loop time of 9.08891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.024 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9456 | 8.9456 | 8.9456 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10712 | 0.10712 | 0.10712 | 0.0 | 1.18 Other | | 0.0115 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929922005092, Press = -0.205146080270003 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17662.892 -17662.892 -17737.129 -17737.129 287.30512 287.30512 31201.245 31201.245 -1042.529 -1042.529 141000 -17659.582 -17659.582 -17734.96 -17734.96 291.72112 291.72112 31227.748 31227.748 -1887.4565 -1887.4565 Loop time of 7.8063 on 1 procs for 1000 steps with 2000 atoms Performance: 11.068 ns/day, 2.168 hours/ns, 128.102 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 | 7.5734 | 7.5734 | 7.5734 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044978 | 0.044978 | 0.044978 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17681 | 0.17681 | 0.17681 | 0.0 | 2.26 Other | | 0.01106 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91745836045, Press = -0.194369041279506 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17659.582 -17659.582 -17734.96 -17734.96 291.72112 291.72112 31227.748 31227.748 -1887.4565 -1887.4565 142000 -17656.502 -17656.502 -17733.429 -17733.429 297.71689 297.71689 31211.769 31211.769 473.22751 473.22751 Loop time of 7.91227 on 1 procs for 1000 steps with 2000 atoms Performance: 10.920 ns/day, 2.198 hours/ns, 126.386 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6898 | 7.6898 | 7.6898 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065151 | 0.065151 | 0.065151 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.85 Other | | 0.01116 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919430984554, Press = -0.393775953718488 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17656.502 -17656.502 -17733.429 -17733.429 297.71689 297.71689 31211.769 31211.769 473.22751 473.22751 143000 -17660.551 -17660.551 -17734.623 -17734.623 286.66727 286.66727 31232.351 31232.351 -2171.8939 -2171.8939 Loop time of 10.4254 on 1 procs for 1000 steps with 2000 atoms Performance: 8.287 ns/day, 2.896 hours/ns, 95.919 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11698 | 0.11698 | 0.11698 | 0.0 | 1.12 Other | | 0.0113 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934379395798, Press = 0.0181202041954018 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17660.551 -17660.551 -17734.623 -17734.623 286.66727 286.66727 31232.351 31232.351 -2171.8939 -2171.8939 144000 -17662.847 -17662.847 -17737.517 -17737.517 288.98295 288.98295 31227.857 31227.857 -3015.3822 -3015.3822 Loop time of 7.21735 on 1 procs for 1000 steps with 2000 atoms Performance: 11.971 ns/day, 2.005 hours/ns, 138.555 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 | 7.0648 | 7.0648 | 7.0648 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11678 | 0.11678 | 0.11678 | 0.0 | 1.62 Other | | 0.01103 | | | 0.15 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936810472651, Press = -0.30610921341812 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17662.847 -17662.847 -17737.517 -17737.517 288.98295 288.98295 31227.857 31227.857 -3015.3822 -3015.3822 145000 -17659.819 -17659.819 -17734.476 -17734.476 288.92956 288.92956 31226.374 31226.374 -1411.2444 -1411.2444 Loop time of 8.57771 on 1 procs for 1000 steps with 2000 atoms Performance: 10.073 ns/day, 2.383 hours/ns, 116.581 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3942 | 8.3942 | 8.3942 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045044 | 0.045044 | 0.045044 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 1.49 Other | | 0.01096 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92767887048, Press = -0.211257318499394 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17659.819 -17659.819 -17734.476 -17734.476 288.92956 288.92956 31226.374 31226.374 -1411.2444 -1411.2444 146000 -17664.448 -17664.448 -17739.502 -17739.502 290.46399 290.46399 31199.211 31199.211 625.43448 625.43448 Loop time of 8.27362 on 1 procs for 1000 steps with 2000 atoms Performance: 10.443 ns/day, 2.298 hours/ns, 120.866 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 | 8.0916 | 8.0916 | 8.0916 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06489 | 0.06489 | 0.06489 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085925 | 0.085925 | 0.085925 | 0.0 | 1.04 Other | | 0.03113 | | | 0.38 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91030008248, Press = 0.0239596537460083 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17664.448 -17664.448 -17739.502 -17739.502 290.46399 290.46399 31199.211 31199.211 625.43448 625.43448 147000 -17660.064 -17660.064 -17737.148 -17737.148 298.32289 298.32289 31243.304 31243.304 -5512.8501 -5512.8501 Loop time of 8.06789 on 1 procs for 1000 steps with 2000 atoms Performance: 10.709 ns/day, 2.241 hours/ns, 123.948 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8262 | 7.8262 | 7.8262 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18589 | 0.18589 | 0.18589 | 0.0 | 2.30 Other | | 0.011 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905943859247, Press = -0.0794422145220498 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17660.064 -17660.064 -17737.148 -17737.148 298.32289 298.32289 31243.304 31243.304 -5512.8501 -5512.8501 148000 -17657.516 -17657.516 -17734.685 -17734.685 298.64991 298.64991 31234.191 31234.191 -2595.832 -2595.832 Loop time of 8.36888 on 1 procs for 1000 steps with 2000 atoms Performance: 10.324 ns/day, 2.325 hours/ns, 119.490 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1864 | 8.1864 | 8.1864 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.75 Other | | 0.01104 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908881703008, Press = -0.0944708158146907 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17657.516 -17657.516 -17734.685 -17734.685 298.64991 298.64991 31234.191 31234.191 -2595.832 -2595.832 149000 -17662.068 -17662.068 -17738.371 -17738.371 295.30039 295.30039 31193.419 31193.419 1079.6509 1079.6509 Loop time of 8.12206 on 1 procs for 1000 steps with 2000 atoms Performance: 10.638 ns/day, 2.256 hours/ns, 123.121 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9178 | 7.9178 | 7.9178 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026315 | 0.026315 | 0.026315 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 2.05 Other | | 0.01109 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928086370272, Press = 0.085794082538302 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17662.068 -17662.068 -17738.371 -17738.371 295.30039 295.30039 31193.419 31193.419 1079.6509 1079.6509 150000 -17660.924 -17660.924 -17736.372 -17736.372 291.99165 291.99165 31200.507 31200.507 1009.1626 1009.1626 Loop time of 7.81718 on 1 procs for 1000 steps with 2000 atoms Performance: 11.053 ns/day, 2.171 hours/ns, 127.923 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6328 | 7.6328 | 7.6328 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 1.90 Other | | 0.01095 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931484258037, Press = 0.0559781778229872 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17660.924 -17660.924 -17736.372 -17736.372 291.99165 291.99165 31200.507 31200.507 1009.1626 1009.1626 151000 -17658.381 -17658.381 -17734.558 -17734.558 294.81355 294.81355 31189.512 31189.512 3960.823 3960.823 Loop time of 7.80496 on 1 procs for 1000 steps with 2000 atoms Performance: 11.070 ns/day, 2.168 hours/ns, 128.124 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6219 | 7.6219 | 7.6219 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044906 | 0.044906 | 0.044906 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 1.63 Other | | 0.01112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930021692836, Press = -0.319973953523995 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17658.381 -17658.381 -17734.558 -17734.558 294.81355 294.81355 31189.512 31189.512 3960.823 3960.823 152000 -17658.671 -17658.671 -17735.312 -17735.312 296.60781 296.60781 31215.455 31215.455 -936.55571 -936.55571 Loop time of 7.84067 on 1 procs for 1000 steps with 2000 atoms Performance: 11.019 ns/day, 2.178 hours/ns, 127.540 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6778 | 7.6778 | 7.6778 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064714 | 0.064714 | 0.064714 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086996 | 0.086996 | 0.086996 | 0.0 | 1.11 Other | | 0.01112 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930309033321, Press = -0.371274827739188 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17658.671 -17658.671 -17735.312 -17735.312 296.60781 296.60781 31215.455 31215.455 -936.55571 -936.55571 153000 -17658.765 -17658.765 -17736.842 -17736.842 30 31247.378 31247.378 -1625.7009 -1625.7009 Loop time of 8.59378 on 1 procs for 1000 steps with 2000 atoms Performance: 10.054 ns/day, 2.387 hours/ns, 116.363 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3922 | 8.3922 | 8.3922 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064884 | 0.064884 | 0.064884 | 0.0 | 0.76 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.12558 | 0.12558 | 0.12558 | 0.0 | 1.46 Other | | 0.01104 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397151336985, Press = 0.0608438760027044 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17642.529 -17642.529 -17727.773 -17727.773 329.90513 329.90513 31247.378 31247.378 -1625.7009 -1625.7009 154000 -17642.113 -17642.113 -17728.596 -17728.596 334.69892 334.69892 31236.766 31236.766 -131.83269 -131.83269 Loop time of 8.46264 on 1 procs for 1000 steps with 2000 atoms Performance: 10.210 ns/day, 2.351 hours/ns, 118.166 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2112 | 8.2112 | 8.2112 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044791 | 0.044791 | 0.044791 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 2.31 Other | | 0.01114 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406275134813, Press = 0.0601710469826791 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17642.113 -17642.113 -17728.596 -17728.596 334.69892 334.69892 31236.766 31236.766 -131.83269 -131.83269 155000 -17636.409 -17636.409 -17727.391 -17727.391 352.10659 352.10659 31268.76 31268.76 -3684.235 -3684.235 Loop time of 6.85721 on 1 procs for 1000 steps with 2000 atoms Performance: 12.600 ns/day, 1.905 hours/ns, 145.832 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6952 | 6.6952 | 6.6952 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10645 | 0.10645 | 0.10645 | 0.0 | 1.55 Other | | 0.01101 | | | 0.16 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419762969721, Press = 0.293293372182966 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17636.409 -17636.409 -17727.391 -17727.391 352.10659 352.10659 31268.76 31268.76 -3684.235 -3684.235 156000 -17641.198 -17641.198 -17727.937 -17727.937 335.69235 335.69235 31257.514 31257.514 -2355.509 -2355.509 Loop time of 6.67735 on 1 procs for 1000 steps with 2000 atoms Performance: 12.939 ns/day, 1.855 hours/ns, 149.760 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 | 6.5149 | 6.5149 | 6.5149 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024609 | 0.024609 | 0.024609 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12688 | 0.12688 | 0.12688 | 0.0 | 1.90 Other | | 0.01095 | | | 0.16 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429178229248, Press = 0.239020278464692 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17641.198 -17641.198 -17727.937 -17727.937 335.69235 335.69235 31257.514 31257.514 -2355.509 -2355.509 157000 -17643.669 -17643.669 -17728.404 -17728.404 327.93463 327.93463 31215.378 31215.378 2230.7464 2230.7464 Loop time of 6.32198 on 1 procs for 1000 steps with 2000 atoms Performance: 13.667 ns/day, 1.756 hours/ns, 158.178 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1795 | 6.1795 | 6.1795 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044723 | 0.044723 | 0.044723 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086699 | 0.086699 | 0.086699 | 0.0 | 1.37 Other | | 0.01099 | | | 0.17 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431046846414, Press = 0.424961333500128 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17643.669 -17643.669 -17728.404 -17728.404 327.93463 327.93463 31215.378 31215.378 2230.7464 2230.7464 158000 -17639.213 -17639.213 -17727.949 -17727.949 343.41686 343.41686 31227.853 31227.853 1248.1095 1248.1095 Loop time of 6.36783 on 1 procs for 1000 steps with 2000 atoms Performance: 13.568 ns/day, 1.769 hours/ns, 157.039 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1869 | 6.1869 | 6.1869 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044416 | 0.044416 | 0.044416 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10573 | 0.10573 | 0.10573 | 0.0 | 1.66 Other | | 0.03079 | | | 0.48 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44745395136, Press = 0.209773214258328 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -17639.213 -17639.213 -17727.949 -17727.949 343.41686 343.41686 31227.853 31227.853 1248.1095 1248.1095 159000 -17640.157 -17640.157 -17725.52 -17725.52 330.36525 330.36525 31234.342 31234.342 2994.5739 2994.5739 Loop time of 6.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 12.927 ns/day, 1.857 hours/ns, 149.615 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 | 6.5431 | 6.5431 | 6.5431 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 0.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.084758 | 0.084758 | 0.084758 | 0.0 | 1.27 Other | | 0.03104 | | | 0.46 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455304420632, Press = 0.738226348728045 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17640.157 -17640.157 -17725.52 -17725.52 330.36525 330.36525 31234.342 31234.342 2994.5739 2994.5739 160000 -17641.798 -17641.798 -17729.18 -17729.18 338.17776 338.17776 31221.811 31221.811 2281.1984 2281.1984 Loop time of 9.83736 on 1 procs for 1000 steps with 2000 atoms Performance: 8.783 ns/day, 2.733 hours/ns, 101.653 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5885 | 9.5885 | 9.5885 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067336 | 0.067336 | 0.067336 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.52 Other | | 0.03168 | | | 0.32 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471056673175, Press = 0.501063900133078 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -17641.798 -17641.798 -17729.18 -17729.18 338.17776 338.17776 31221.811 31221.811 2281.1984 2281.1984 161000 -17642.989 -17642.989 -17727.12 -17727.12 325.59873 325.59873 31271.48 31271.48 -4745.2439 -4745.2439 Loop time of 9.33425 on 1 procs for 1000 steps with 2000 atoms Performance: 9.256 ns/day, 2.593 hours/ns, 107.132 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1671 | 9.1671 | 9.1671 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12896 | 0.12896 | 0.12896 | 0.0 | 1.38 Other | | 0.0117 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461715615372, Press = 0.650133989663407 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17642.989 -17642.989 -17727.12 -17727.12 325.59873 325.59873 31271.48 31271.48 -4745.2439 -4745.2439 162000 -17645.626 -17645.626 -17729.249 -17729.249 323.63218 323.63218 31251.896 31251.896 -2648.164 -2648.164 Loop time of 9.73815 on 1 procs for 1000 steps with 2000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.689 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5301 | 9.5301 | 9.5301 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046562 | 0.046562 | 0.046562 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 1.54 Other | | 0.01167 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456312075446, Press = 0.0381856442484801 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -17645.626 -17645.626 -17729.249 -17729.249 323.63218 323.63218 31251.896 31251.896 -2648.164 -2648.164 163000 -17642.15 -17642.15 -17726.374 -17726.374 325.95603 325.95603 31207.515 31207.515 5305.2126 5305.2126 Loop time of 6.95917 on 1 procs for 1000 steps with 2000 atoms Performance: 12.415 ns/day, 1.933 hours/ns, 143.695 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7775 | 6.7775 | 6.7775 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 1.76 Other | | 0.03203 | | | 0.46 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439508400116, Press = 0.160604981963523 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17642.15 -17642.15 -17726.374 -17726.374 325.95603 325.95603 31207.515 31207.515 5305.2126 5305.2126 164000 -17638.614 -17638.614 -17726.361 -17726.361 339.5916 339.5916 31251.387 31251.387 -1327.5076 -1327.5076 Loop time of 9.04938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.548 ns/day, 2.514 hours/ns, 110.505 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8825 | 8.8825 | 8.8825 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10884 | 0.10884 | 0.10884 | 0.0 | 1.20 Other | | 0.01158 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440753638257, Press = 0.587200142797872 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17638.614 -17638.614 -17726.361 -17726.361 339.5916 339.5916 31251.387 31251.387 -1327.5076 -1327.5076 165000 -17641.793 -17641.793 -17728.01 -17728.01 333.66727 333.66727 31244.86 31244.86 -461.10632 -461.10632 Loop time of 10.4828 on 1 procs for 1000 steps with 2000 atoms Performance: 8.242 ns/day, 2.912 hours/ns, 95.394 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 1.42 Other | | 0.0315 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446220213276, Press = 0.155740683369432 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -17641.793 -17641.793 -17728.01 -17728.01 333.66727 333.66727 31244.86 31244.86 -461.10632 -461.10632 166000 -17636.194 -17636.194 -17725.969 -17725.969 347.43908 347.43908 31249.458 31249.458 -381.18184 -381.18184 Loop time of 9.24049 on 1 procs for 1000 steps with 2000 atoms Performance: 9.350 ns/day, 2.567 hours/ns, 108.219 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0738 | 9.0738 | 9.0738 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088624 | 0.088624 | 0.088624 | 0.0 | 0.96 Other | | 0.03173 | | | 0.34 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46350543181, Press = 0.269212600527606 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17636.194 -17636.194 -17725.969 -17725.969 347.43908 347.43908 31249.458 31249.458 -381.18184 -381.18184 167000 -17640.692 -17640.692 -17727.773 -17727.773 337.01323 337.01323 31253.203 31253.203 -949.91789 -949.91789 Loop time of 9.67977 on 1 procs for 1000 steps with 2000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.308 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4706 | 9.4706 | 9.4706 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066771 | 0.066771 | 0.066771 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13074 | 0.13074 | 0.13074 | 0.0 | 1.35 Other | | 0.01162 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466800300022, Press = 0.326155008540438 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -17640.692 -17640.692 -17727.773 -17727.773 337.01323 337.01323 31253.203 31253.203 -949.91789 -949.91789 168000 -17647.524 -17647.524 -17730.824 -17730.824 322.37801 322.37801 31197.875 31197.875 4345.4508 4345.4508 Loop time of 8.99886 on 1 procs for 1000 steps with 2000 atoms Performance: 9.601 ns/day, 2.500 hours/ns, 111.125 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7306 | 8.7306 | 8.7306 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086739 | 0.086739 | 0.086739 | 0.0 | 0.96 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1699 | 0.1699 | 0.1699 | 0.0 | 1.89 Other | | 0.01159 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452616962439, Press = 0.424412055230833 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17647.524 -17647.524 -17730.824 -17730.824 322.37801 322.37801 31197.875 31197.875 4345.4508 4345.4508 169000 -17641.112 -17641.112 -17726.097 -17726.097 328.90167 328.90167 31227.82 31227.82 2330.1489 2330.1489 Loop time of 7.34699 on 1 procs for 1000 steps with 2000 atoms Performance: 11.760 ns/day, 2.041 hours/ns, 136.110 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1796 | 7.1796 | 7.1796 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046635 | 0.046635 | 0.046635 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.089053 | 0.089053 | 0.089053 | 0.0 | 1.21 Other | | 0.03171 | | | 0.43 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440510096409, Press = 0.143017845093139 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17641.112 -17641.112 -17726.097 -17726.097 328.90167 328.90167 31227.82 31227.82 2330.1489 2330.1489 170000 -17641.975 -17641.975 -17728.339 -17728.339 334.23665 334.23665 31213.691 31213.691 3058.866 3058.866 Loop time of 8.90478 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.474 hours/ns, 112.299 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6392 | 8.6392 | 8.6392 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047293 | 0.047293 | 0.047293 | 0.0 | 0.53 Output | 0.015912 | 0.015912 | 0.015912 | 0.0 | 0.18 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.91 Other | | 0.032 | | | 0.36 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438290272309, Press = 0.280681247692104 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17641.975 -17641.975 -17728.339 -17728.339 334.23665 334.23665 31213.691 31213.691 3058.866 3058.866 171000 -17638.316 -17638.316 -17725.091 -17725.091 335.82902 335.82902 31254.932 31254.932 -186.02115 -186.02115 Loop time of 10.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 8.570 ns/day, 2.800 hours/ns, 99.189 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8336 | 9.8336 | 9.8336 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066577 | 0.066577 | 0.066577 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 1.49 Other | | 0.03171 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457399501325, Press = 0.425910889067712 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -17638.316 -17638.316 -17725.091 -17725.091 335.82902 335.82902 31254.932 31254.932 -186.02115 -186.02115 172000 -17642.848 -17642.848 -17726.185 -17726.185 322.52152 322.52152 31224.438 31224.438 1871.8555 1871.8555 Loop time of 10.4375 on 1 procs for 1000 steps with 2000 atoms Performance: 8.278 ns/day, 2.899 hours/ns, 95.808 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066461 | 0.066461 | 0.066461 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24948 | 0.24948 | 0.24948 | 0.0 | 2.39 Other | | 0.03167 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466023150778, Press = 0.524237445684922 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -17642.848 -17642.848 -17726.185 -17726.185 322.52152 322.52152 31224.438 31224.438 1871.8555 1871.8555 173000 -17642.183 -17642.183 -17727.577 -17727.577 330.48497 330.48497 31238.853 31238.853 243.57488 243.57488 Loop time of 10.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 8.159 ns/day, 2.942 hours/ns, 94.433 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 | 10.204 | 10.204 | 10.204 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 1.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24695 | 0.24695 | 0.24695 | 0.0 | 2.33 Other | | 0.03185 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477437644365, Press = 0.455508449745972 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -17642.183 -17642.183 -17727.577 -17727.577 330.48497 330.48497 31238.853 31238.853 243.57488 243.57488 174000 -17640.909 -17640.909 -17726.539 -17726.539 331.3946 331.3946 31270.569 31270.569 -3817.6317 -3817.6317 Loop time of 9.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 9.571 ns/day, 2.508 hours/ns, 110.773 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 | 8.7989 | 8.7989 | 8.7989 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046343 | 0.046343 | 0.046343 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 1.67 Other | | 0.03164 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472631790161, Press = 0.174848347354845 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -17640.909 -17640.909 -17726.539 -17726.539 331.3946 331.3946 31270.569 31270.569 -3817.6317 -3817.6317 175000 -17648.127 -17648.127 -17729.92 -17729.92 316.54913 316.54913 31248.658 31248.658 -2358.7616 -2358.7616 Loop time of 8.9075 on 1 procs for 1000 steps with 2000 atoms Performance: 9.700 ns/day, 2.474 hours/ns, 112.265 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5978 | 8.5978 | 8.5978 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086484 | 0.086484 | 0.086484 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2114 | 0.2114 | 0.2114 | 0.0 | 2.37 Other | | 0.01181 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455053429745, Press = 0.672070549392716 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -17648.127 -17648.127 -17729.92 -17729.92 316.54913 316.54913 31248.658 31248.658 -2358.7616 -2358.7616 176000 -17641.307 -17641.307 -17726.337 -17726.337 329.07594 329.07594 31225.521 31225.521 3106.9335 3106.9335 Loop time of 8.22957 on 1 procs for 1000 steps with 2000 atoms Performance: 10.499 ns/day, 2.286 hours/ns, 121.513 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9813 | 7.9813 | 7.9813 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066548 | 0.066548 | 0.066548 | 0.0 | 0.81 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17012 | 0.17012 | 0.17012 | 0.0 | 2.07 Other | | 0.01156 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442541418682, Press = 0.218991352436256 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -17641.307 -17641.307 -17726.337 -17726.337 329.07594 329.07594 31225.521 31225.521 3106.9335 3106.9335 177000 -17643.064 -17643.064 -17729.022 -17729.022 332.66572 332.66572 31218.574 31218.574 1825.3454 1825.3454 Loop time of 9.22023 on 1 procs for 1000 steps with 2000 atoms Performance: 9.371 ns/day, 2.561 hours/ns, 108.457 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 | 8.9521 | 8.9521 | 8.9521 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23009 | 0.23009 | 0.23009 | 0.0 | 2.50 Other | | 0.01163 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430956169146, Press = 0.0429990553295412 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -17643.064 -17643.064 -17729.022 -17729.022 332.66572 332.66572 31218.574 31218.574 1825.3454 1825.3454 178000 -17644.162 -17644.162 -17727.906 -17727.906 324.09789 324.09789 31234.215 31234.215 -141.90548 -141.90548 Loop time of 9.90776 on 1 procs for 1000 steps with 2000 atoms Performance: 8.720 ns/day, 2.752 hours/ns, 100.931 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6982 | 9.6982 | 9.6982 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046621 | 0.046621 | 0.046621 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13099 | 0.13099 | 0.13099 | 0.0 | 1.32 Other | | 0.03195 | | | 0.32 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425698398297, Press = 0.117748149178403 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -17644.162 -17644.162 -17727.906 -17727.906 324.09789 324.09789 31234.215 31234.215 -141.90548 -141.90548 179000 -17641.386 -17641.386 -17727.811 -17727.811 334.4711 334.4711 31260.938 31260.938 -3043.7732 -3043.7732 Loop time of 9.08787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.507 ns/day, 2.524 hours/ns, 110.037 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9574 | 8.9574 | 8.9574 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091269 | 0.091269 | 0.091269 | 0.0 | 1.00 Other | | 0.01184 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421675687376, Press = 0.1278129271767 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -17641.386 -17641.386 -17727.811 -17727.811 334.4711 334.4711 31260.938 31260.938 -3043.7732 -3043.7732 180000 -17646.061 -17646.061 -17729.384 -17729.384 322.46626 322.46626 31224.602 31224.602 1337.4684 1337.4684 Loop time of 10.9597 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.044 hours/ns, 91.243 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047774 | 0.047774 | 0.047774 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23292 | 0.23292 | 0.23292 | 0.0 | 2.13 Other | | 0.03222 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405430007835, Press = 0.462339978226111 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -17646.061 -17646.061 -17729.384 -17729.384 322.46626 322.46626 31224.602 31224.602 1337.4684 1337.4684 181000 -17643.212 -17643.212 -17729.97 -17729.97 335.7633 335.7633 31218.08 31218.08 1637.1824 1637.1824 Loop time of 11.0214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.732 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 1.56 Other | | 0.03206 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403387989189, Press = 0.318119442119006 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -17643.212 -17643.212 -17729.97 -17729.97 335.7633 335.7633 31218.08 31218.08 1637.1824 1637.1824 182000 -17640.383 -17640.383 -17725.646 -17725.646 329.97895 329.97895 31245.046 31245.046 -131.45758 -131.45758 Loop time of 11.4862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.522 ns/day, 3.191 hours/ns, 87.061 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 | 11.172 | 11.172 | 11.172 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067942 | 0.067942 | 0.067942 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13384 | 0.13384 | 0.13384 | 0.0 | 1.17 Other | | 0.1124 | | | 0.98 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411294950882, Press = 0.125346044705 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -17640.383 -17640.383 -17725.646 -17725.646 329.97895 329.97895 31245.046 31245.046 -131.45758 -131.45758 183000 -17643.463 -17643.463 -17727.789 -17727.789 326.35046 326.35046 31241.247 31241.247 -1403.8784 -1403.8784 Loop time of 10.7483 on 1 procs for 1000 steps with 2000 atoms Performance: 8.038 ns/day, 2.986 hours/ns, 93.038 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 | 10.525 | 10.525 | 10.525 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068148 | 0.068148 | 0.068148 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14287 | 0.14287 | 0.14287 | 0.0 | 1.33 Other | | 0.01227 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416493398748, Press = 0.215316281279757 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -17643.463 -17643.463 -17727.789 -17727.789 326.35046 326.35046 31241.247 31241.247 -1403.8784 -1403.8784 184000 -17641.559 -17641.559 -17728.681 -17728.681 337.17257 337.17257 31249.866 31249.866 -2360.7502 -2360.7502 Loop time of 11.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.871 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 | 10.98 | 10.98 | 10.98 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047445 | 0.047445 | 0.047445 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19293 | 0.19293 | 0.19293 | 0.0 | 1.71 Other | | 0.03204 | | | 0.28 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415373770497, Press = 0.0253543925758609 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -17641.559 -17641.559 -17728.681 -17728.681 337.17257 337.17257 31249.866 31249.866 -2360.7502 -2360.7502 185000 -17645.753 -17645.753 -17729.647 -17729.647 324.67892 324.67892 31253.667 31253.667 -3226.2353 -3226.2353 Loop time of 11.628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.430 ns/day, 3.230 hours/ns, 85.999 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16344 | 0.16344 | 0.16344 | 0.0 | 1.41 Other | | 0.0123 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408616482994, Press = 0.187279388049323 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -17645.753 -17645.753 -17729.647 -17729.647 324.67892 324.67892 31253.667 31253.667 -3226.2353 -3226.2353 186000 -17639.924 -17639.924 -17726.643 -17726.643 335.6098 335.6098 31235.016 31235.016 999.60462 999.60462 Loop time of 11.2092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.213 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06739 | 0.06739 | 0.06739 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 1.62 Other | | 0.03216 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391643422183, Press = 0.118603007690231 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -17639.924 -17639.924 -17726.643 -17726.643 335.6098 335.6098 31235.016 31235.016 999.60462 999.60462 187000 -17642.579 -17642.579 -17730.483 -17730.483 340.19918 340.19918 31228.617 31228.617 -222.25669 -222.25669 Loop time of 11.2169 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.151 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.043 | 11.043 | 11.043 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13349 | 0.13349 | 0.13349 | 0.0 | 1.19 Other | | 0.01236 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387134622505, Press = 0.2918700032285 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -17642.579 -17642.579 -17730.483 -17730.483 340.19918 340.19918 31228.617 31228.617 -222.25669 -222.25669 188000 -17646.698 -17646.698 -17730.62 -17730.62 324.78813 324.78813 31232.947 31232.947 -471.76055 -471.76055 Loop time of 10.807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.995 ns/day, 3.002 hours/ns, 92.532 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077571 | 0.077571 | 0.077571 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22312 | 0.22312 | 0.22312 | 0.0 | 2.06 Other | | 0.03241 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377749351311, Press = 0.174101262091348 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -17646.698 -17646.698 -17730.62 -17730.62 324.78813 324.78813 31232.947 31232.947 -471.76055 -471.76055 189000 -17640.146 -17640.146 -17725.85 -17725.85 331.6831 331.6831 31253.305 31253.305 -1613.2644 -1613.2644 Loop time of 11.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.334 ns/day, 3.272 hours/ns, 84.884 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 | 11.408 | 11.408 | 11.408 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098032 | 0.098032 | 0.098032 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 2.06 Other | | 0.03231 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364807443133, Press = -0.0291481473499538 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -17640.146 -17640.146 -17725.85 -17725.85 331.6831 331.6831 31253.305 31253.305 -1613.2644 -1613.2644 190000 -17642.496 -17642.496 -17728.432 -17728.432 332.57965 332.57965 31243.024 31243.024 -2032.7141 -2032.7141 Loop time of 10.997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.934 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 1.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 1.20 Other | | 0.0322 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350967517457, Press = -0.158481749133928 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -17642.496 -17642.496 -17728.432 -17728.432 332.57965 332.57965 31243.024 31243.024 -2032.7141 -2032.7141 191000 -17642.47 -17642.47 -17728.256 -17728.256 332.00325 332.00325 31230.09 31230.09 869.47556 869.47556 Loop time of 10.5952 on 1 procs for 1000 steps with 2000 atoms Performance: 8.155 ns/day, 2.943 hours/ns, 94.382 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 | 10.347 | 10.347 | 10.347 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027636 | 0.027636 | 0.027636 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20779 | 0.20779 | 0.20779 | 0.0 | 1.96 Other | | 0.01229 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362140499203, Press = 0.237254781641761 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -17642.47 -17642.47 -17728.256 -17728.256 332.00325 332.00325 31230.09 31230.09 869.47556 869.47556 192000 -17638.505 -17638.505 -17725.303 -17725.303 335.91814 335.91814 31254.069 31254.069 -1392.2383 -1392.2383 Loop time of 10.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 8.082 ns/day, 2.970 hours/ns, 93.541 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 | 10.47 | 10.47 | 10.47 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047562 | 0.047562 | 0.047562 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 1.39 Other | | 0.02402 | | | 0.22 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373687014843, Press = 0.125780907510192 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -17638.505 -17638.505 -17725.303 -17725.303 335.91814 335.91814 31254.069 31254.069 -1392.2383 -1392.2383 193000 -17642.796 -17642.796 -17730.19 -17730.19 338.22656 338.22656 31213.029 31213.029 1504.9475 1504.9475 Loop time of 10.726 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.979 hours/ns, 93.232 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 | 10.509 | 10.509 | 10.509 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03198 | 0.03198 | 0.03198 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.24 Other | | 0.05212 | | | 0.49 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383957591473, Press = 0.454798520607573 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -17642.796 -17642.796 -17730.19 -17730.19 338.22656 338.22656 31213.029 31213.029 1504.9475 1504.9475 194000 -17643.249 -17643.249 -17728.786 -17728.786 331.03917 331.03917 31215.592 31215.592 2775.9613 2775.9613 Loop time of 10.683 on 1 procs for 1000 steps with 2000 atoms Performance: 8.088 ns/day, 2.968 hours/ns, 93.606 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 | 10.389 | 10.389 | 10.389 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06763 | 0.06763 | 0.06763 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21459 | 0.21459 | 0.21459 | 0.0 | 2.01 Other | | 0.01223 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391488910982, Press = 0.617893727087039 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -17643.249 -17643.249 -17728.786 -17728.786 331.03917 331.03917 31215.592 31215.592 2775.9613 2775.9613 195000 -17641.405 -17641.405 -17727.236 -17727.236 332.17504 332.17504 31243.218 31243.218 -678.74222 -678.74222 Loop time of 10.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 8.171 ns/day, 2.937 hours/ns, 94.575 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 | 10.372 | 10.372 | 10.372 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057657 | 0.057657 | 0.057657 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 1.25 Other | | 0.01202 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387020284804, Press = 0.1188094841003 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -17641.405 -17641.405 -17727.236 -17727.236 332.17504 332.17504 31243.218 31243.218 -678.74222 -678.74222 196000 -17641.836 -17641.836 -17728 -17728 333.46435 333.46435 31245.2 31245.2 -935.00856 -935.00856 Loop time of 11.5866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.307 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 1.31 Other | | 0.01208 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382016437188, Press = -0.192516260914005 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -17641.836 -17641.836 -17728 -17728 333.46435 333.46435 31245.2 31245.2 -935.00856 -935.00856 197000 -17647.118 -17647.118 -17730.708 -17730.708 323.50184 323.50184 31240.395 31240.395 -1251.314 -1251.314 Loop time of 12.7737 on 1 procs for 1000 steps with 2000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.286 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 | 12.479 | 12.479 | 12.479 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088636 | 0.088636 | 0.088636 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19322 | 0.19322 | 0.19322 | 0.0 | 1.51 Other | | 0.01276 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375862203482, Press = 0.257845854628972 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -17647.118 -17647.118 -17730.708 -17730.708 323.50184 323.50184 31240.395 31240.395 -1251.314 -1251.314 198000 -17640.576 -17640.576 -17727.298 -17727.298 335.62327 335.62327 31232.646 31232.646 -749.53831 -749.53831 Loop time of 13.6165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.782 hours/ns, 73.440 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29326 | 0.29326 | 0.29326 | 0.0 | 2.15 Other | | 0.0526 | | | 0.39 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361545432098, Press = 0.0454956658878068 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -17640.576 -17640.576 -17727.298 -17727.298 335.62327 335.62327 31232.646 31232.646 -749.53831 -749.53831 199000 -17642.418 -17642.418 -17728.774 -17728.774 334.20345 334.20345 31243.403 31243.403 -538.20853 -538.20853 Loop time of 12.2656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.529 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087973 | 0.087973 | 0.087973 | 0.0 | 0.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.92 Other | | 0.03259 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31237.347328444 LAMMPS calculation completed