LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000610113 secs Initial system volume: 31062.7936380339 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13322.015 -13322.015 -13387.426 -13387.426 253.15 253.15 31062.794 31062.794 2249.2 2249.2 1000 -13257.242 -13257.242 -13322.219 -13322.219 251.46878 251.46878 31180.008 31180.008 710.23447 710.23447 Loop time of 17.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.880 hours/ns, 56.927 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058711 | 0.058711 | 0.058711 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.11542 | 0.11542 | 0.11542 | 0.0 | 0.66 Other | | 0.01636 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13257.242 -13257.242 -13322.219 -13322.219 251.46878 251.46878 31180.008 31180.008 710.23447 710.23447 2000 -13262.128 -13262.128 -13329.06 -13329.06 259.03342 259.03342 31215.299 31215.299 -2175.6897 -2175.6897 Loop time of 18.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.261 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.78 Other | | 0.01697 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547578 ave 547578 max 547578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547578 Ave neighs/atom = 273.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13229.672 -13229.672 -13311.938 -13311.938 318.38037 318.38037 31250.533 31250.533 -2497.5395 -2497.5395 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 Loop time of 21.8366 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.795 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 | 21.501 | 21.501 | 21.501 | 0.0 | 98.46 Neigh | 0.052372 | 0.052372 | 0.052372 | 0.0 | 0.24 Comm | 0.058368 | 0.058368 | 0.058368 | 0.0 | 0.27 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.78 Other | | 0.0554 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551268 ave 551268 max 551268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551268 Ave neighs/atom = 275.634 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 Loop time of 21.1143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.361 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 | 20.842 | 20.842 | 20.842 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07616 | 0.07616 | 0.07616 | 0.0 | 0.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.79 Other | | 0.02934 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 275.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 Loop time of 19.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.512 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.559 | 19.559 | 19.559 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056855 | 0.056855 | 0.056855 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.83 Other | | 0.01674 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549292 ave 549292 max 549292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549292 Ave neighs/atom = 274.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 322.268876508273, Press = -179.581197848032 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 Loop time of 18.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.212 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.872 | 17.872 | 17.872 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.79 Other | | 0.03242 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551832 ave 551832 max 551832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551832 Ave neighs/atom = 275.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307355385047, Press = -113.43521038634 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 Loop time of 18.1304 on 1 procs for 1000 steps with 2000 atoms Performance: 4.765 ns/day, 5.036 hours/ns, 55.156 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.86 | 17.86 | 17.86 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056702 | 0.056702 | 0.056702 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18461 | 0.18461 | 0.18461 | 0.0 | 1.02 Other | | 0.02947 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551760 ave 551760 max 551760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551760 Ave neighs/atom = 275.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809937224244, Press = -40.8964174704449 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 Loop time of 20.478 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.833 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.216 | 20.216 | 20.216 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069324 | 0.069324 | 0.069324 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.81 Other | | 0.02666 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550072 ave 550072 max 550072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550072 Ave neighs/atom = 275.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504677237317, Press = -13.8108071641224 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31251.206 31251.206 324.07887 324.07887 Loop time of 18.5742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.160 hours/ns, 53.838 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08287 | 0.08287 | 0.08287 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13577 | 0.13577 | 0.13577 | 0.0 | 0.73 Other | | 0.03346 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550968 ave 550968 max 550968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550968 Ave neighs/atom = 275.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301424255655, Press = 1.63952270043962 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31251.206 31251.206 324.07887 324.07887 10000 -13260.02 -13260.02 -13340.018 -13340.018 309.59994 309.59994 31213.636 31213.636 3076.3156 3076.3156 Loop time of 19.1787 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.141 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073587 | 0.073587 | 0.073587 | 0.0 | 0.38 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.85 Other | | 0.01655 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550496 ave 550496 max 550496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550496 Ave neighs/atom = 275.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263189877086, Press = -6.61321866160664 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13260.02 -13260.02 -13340.018 -13340.018 309.59994 309.59994 31213.636 31213.636 3076.3156 3076.3156 11000 -13255.645 -13255.645 -13336.835 -13336.835 314.21296 314.21296 31245.752 31245.752 1249.1988 1249.1988 Loop time of 17.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.576 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085393 | 0.085393 | 0.085393 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.69 Other | | 0.01655 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550976 ave 550976 max 550976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550976 Ave neighs/atom = 275.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082424100612, Press = -14.4614791995031 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13255.645 -13255.645 -13336.835 -13336.835 314.21296 314.21296 31245.752 31245.752 1249.1988 1249.1988 12000 -13260.336 -13260.336 -13339.512 -13339.512 306.4226 306.4226 31259.227 31259.227 -832.97892 -832.97892 Loop time of 16.0269 on 1 procs for 1000 steps with 2000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.395 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.82 | 15.82 | 15.82 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056636 | 0.056636 | 0.056636 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.84 Other | | 0.0165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6798 ave 6798 max 6798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551390 ave 551390 max 551390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551390 Ave neighs/atom = 275.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928542035442, Press = -9.54300191589293 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13260.336 -13260.336 -13339.512 -13339.512 306.4226 306.4226 31259.227 31259.227 -832.97892 -832.97892 13000 -13258.401 -13258.401 -13339.416 -13339.416 313.53577 313.53577 31261.898 31261.898 -921.75018 -921.75018 Loop time of 20.7983 on 1 procs for 1000 steps with 2000 atoms Performance: 4.154 ns/day, 5.777 hours/ns, 48.081 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 | 20.51 | 20.51 | 20.51 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.79 Other | | 0.01688 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550670 ave 550670 max 550670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550670 Ave neighs/atom = 275.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135080738323, Press = -7.09315072412257 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13258.401 -13258.401 -13339.416 -13339.416 313.53577 313.53577 31261.898 31261.898 -921.75018 -921.75018 14000 -13255.895 -13255.895 -13337.716 -13337.716 316.65576 316.65576 31282.385 31282.385 -2338.6674 -2338.6674 Loop time of 18.8792 on 1 procs for 1000 steps with 2000 atoms Performance: 4.576 ns/day, 5.244 hours/ns, 52.968 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 | 18.601 | 18.601 | 18.601 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056566 | 0.056566 | 0.056566 | 0.0 | 0.30 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 1.02 Other | | 0.02921 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550798 ave 550798 max 550798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550798 Ave neighs/atom = 275.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275691551423, Press = -6.01018828213315 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13255.895 -13255.895 -13337.716 -13337.716 316.65576 316.65576 31282.385 31282.385 -2338.6674 -2338.6674 15000 -13257.406 -13257.406 -13339.434 -13339.434 317.45704 317.45704 31288.931 31288.931 -3271.4195 -3271.4195 Loop time of 19.795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.365 ns/day, 5.499 hours/ns, 50.518 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083559 | 0.083559 | 0.083559 | 0.0 | 0.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.80 Other | | 0.05576 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551110 ave 551110 max 551110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551110 Ave neighs/atom = 275.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.250886245629, Press = 0.685544088033007 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13257.406 -13257.406 -13339.434 -13339.434 317.45704 317.45704 31288.931 31288.931 -3271.4195 -3271.4195 16000 -13256.693 -13256.693 -13335.637 -13335.637 305.52099 305.52099 31235.498 31235.498 1948.0102 1948.0102 Loop time of 18.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.552 ns/day, 5.272 hours/ns, 52.691 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.733 | 18.733 | 18.733 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069564 | 0.069564 | 0.069564 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.84 Other | | 0.01631 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6844 ave 6844 max 6844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550226 ave 550226 max 550226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550226 Ave neighs/atom = 275.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30879767388, Press = 2.57027083618155 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13256.693 -13256.693 -13335.637 -13335.637 305.52099 305.52099 31235.498 31235.498 1948.0102 1948.0102 17000 -13257.139 -13257.139 -13338.699 -13338.699 315.64426 315.64426 31240.179 31240.179 1283.9693 1283.9693 Loop time of 17.8679 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.963 hours/ns, 55.966 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.61.298 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.72 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550562 ave 550562 max 550562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550562 Ave neighs/atom = 275.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.567167247346, Press = 2.2496957707354 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13288.577 -13288.577 -13352.409 -13352.409 247.03621 247.03621 31223.324 31223.324 -54.393464 -54.393464 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 Loop time of 23.1027 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.285 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 | 22.777 | 22.777 | 22.777 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088931 | 0.088931 | 0.088931 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.90 Other | | 0.02946 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551582 ave 551582 max 551582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551582 Ave neighs/atom = 275.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593002008426, Press = 0.777820432447616 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 19000 -13286.881 -13286.881 -13351.898 -13351.898 251.62116 251.62116 31205.409 31205.409 1651.0648 1651.0648 Loop time of 20.7735 on 1 procs for 1000 steps with 2000 atoms Performance: 4.159 ns/day, 5.770 hours/ns, 48.138 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.449 | 20.449 | 20.449 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.90 Other | | 0.01633 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551574 ave 551574 max 551574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551574 Ave neighs/atom = 275.787 Neighbor list builds = 0 Dangerous builds =0 flag: Temp = 313.261329053743, Press = -4.10965794112009 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13257.286 -13257.286 -13337.22 -13337.22 309.35151 309.35151 31261.837 31261.837 -753.60742 -753.60742 20000 -13255.311 -13255.311 -13336.652 -13336.652 314.7979 314.7979 31275.385 31275.385 -1698.8962 -1698.8962 Loop time of 19.0702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.438 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.827 | 18.827 | 18.827 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067715 | 0.067715 | 0.067715 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.84 Other | | 0.01648 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550698 ave 550698 max 550698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550698 Ave neighs/atom = 275.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135988988313, Press = -3.56038929747239 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13255.311 -13255.311 -13336.652 -13336.652 314.7979 314.7979 31275.385 31275.385 -1698.8962 -1698.8962 21000 -13255.216 -13255.216 -13335.508 -13335.508 310.7416 310.7416 31267.424 31267.424 -768.48436 -768.48436 Loop time of 23.3071 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.905 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 | 22.917 | 22.917 | 22.917 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.246 | 0.246 | 0.246 | 0.0 | 1.06 Other | | 0.0404 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550928 ave 550928 max 550928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550928 Ave neighs/atom = 275.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107526348932, Press = 0.241922954949519 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13255.216 -13255.216 -13335.508 -13335.508 310.7416 310.7416 31267.424 31267.424 -768.48436 -768.48436 22000 -13257.078 -13257.078 -13338.216 -13338.216 314.01466 314.01466 31227.664 31227.664 2415.2974 2415.2974 Loop time of 21.0315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.548 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.78 | 20.78 | 20.78 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058326 | 0.058326 | 0.058326 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.77 Other | | 0.03157 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550610 ave 550610 max 550610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550610 Ave neighs/atom = 275.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295231584084, Press = 1.24086413575044 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13257.078 -13257.078 -13338.216 -13338.216 314.01466 314.01466 31227.664 31227.664 2415.2974 2415.2974 23000 -13254.65 -13254.65 -13336.802 -13336.802 317.93731 317.93731 31224.388 31224.388 2996.5253 2996.5253 Loop time of 17.7289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.873 ns/day, 4.925 hours/ns, 56.405 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.502 | 17.502 | 17.502 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071503 | 0.071503 | 0.071503 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.78 Other | | 0.01642 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 275.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324347312913, Press = -3.4485191020018 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13254.65 -13254.65 -13336.802 -13336.802 317.93731 317.93731 31224.388 31224.388 2996.5253 2996.5253 24000 -13259.647 -13259.647 -13337.555 -13337.555 301.51125 301.51125 31261.767 31261.767 -631.97848 -631.97848 Loop time of 16.1196 on 1 procs for 1000 steps with 2000 atoms Performance: 5.360 ns/day, 4.478 hours/ns, 62.036 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.903 | 15.903 | 15.903 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057067 | 0.057067 | 0.057067 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14016 | 0.14016 | 0.14016 | 0.0 | 0.87 Other | | 0.0189 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551558 ave 551558 max 551558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551558 Ave neighs/atom = 275.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.29838704463, Press = -4.51265959026688 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13259.647 -13259.647 -13337.555 -13337.555 301.51125 301.51125 31261.767 31261.767 -631.97848 -631.97848 25000 -13257.464 -13257.464 -13337.383 -13337.383 309.29436 309.29436 31270.987 31270.987 -1765.5242 -1765.5242 Loop time of 17.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.690 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.677 | 17.677 | 17.677 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.56 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.83 Other | | 0.02948 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550834 ave 550834 max 550834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550834 Ave neighs/atom = 275.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23965929059, Press = -2.73766523813154 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13257.464 -13257.464 -13337.383 -13337.383 309.29436 309.29436 31270.987 31270.987 -1765.5242 -1765.5242 26000 -13257.695 -13257.695 -13340.149 -13340.149 319.10591 319.10591 31263.324 31263.324 -903.03645 -903.03645 Loop time of 18.8137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.153 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075804 | 0.075804 | 0.075804 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.78 Other | | 0.01685 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550738 ave 550738 max 550738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550738 Ave neighs/atom = 275.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081245374509, Press = -1.22001444041976 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13257.695 -13257.695 -13340.149 -13340.149 319.10591 319.10591 31263.324 31263.324 -903.0660.7989 -1660.7989 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 Loop time of 14.5132 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.031 hours/ns, 68.903 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055422 | 0.055422 | 0.055422 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1192 | 0.1192 | 0.1192 | 0.0 | 0.82 Other | | 0.01595 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550902 ave 550902 max 550902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550902 Ave neighs/atom = 275.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.706667923173, Press = -0.384085976101007 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 Loop time of 16.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.044 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.697 | 16.697 | 16.697 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069812 | 0.069812 | 0.069812 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.91 Other | | 0.01645 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551282 ave 551282 max 551282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551282 Ave neighs/atom = 275.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.683758200704, Press = -0.540321866698919 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 29000 -13288.851 -13288.851 -13354.651 -13354.651 254.65618 254.65618 31215.292 31215.292 378.39498 378.39498 Loop time of 16.5727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.340 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.351 | 16.351 | 16.351 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075271 | 0.075271 | 0.075271 | 0.0 | 0.45 Output | 5.3167e-05 | 5.3 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.83 Other | | 0.0165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551104 ave 551104 max 551104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551104 Ave neighs/atom = 275.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099477566862, Press = -3.31284261903207 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13253.744 -13253.744 -13336.298 -13336.298 319.49106 319.49106 31268.458 31268.458 -793.71343 -793.71343 30000 -13258.578 -13258.578 -13338.689 -13338.689 310.0391 310.0391 31286.327 31286.327 -2936.3521 -2936.3521 Loop time of 15.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 5.620 ns/day, 4.270 hours/ns, 65.048 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.81 Other | | 0.01648 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551102 ave 551102 max 551102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551102 Ave neighs/atom = 275.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154785299525, Press = -2.41985789513468 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13258.578 -13258.578 -13338.689 -13338.689 310.0391 310.0391 31286.327 31286.327 -2936.3521 -2936.3521 31000 -13256.26 -13256.26 -13336.99 -13336.99 312.43521 312.43521 31271.608 31271.608 -1582.7211 -1582.7211 Loop time of 18.0786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.314 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.799 | 17.799 | 17.799 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096401 | 0.096401 | 0.096401 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.92 Other | | 0.01656 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 275.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273203471847, Press = -0.414009233816744 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13286.685 -13286.685 -13353.912 -13353.912 260.17573 260.17573 31226.388 31226.388 -665.78106 -665.78106 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 Loop time of 15.162 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.954 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.964 | 14.964 | 14.964 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057595 | 0.057595 | 0.057595 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.82 Other | | 0.01672 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551020 ave 551020 max 551020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551020 Ave neighs/atom = 275.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.574781182314, Press = -1.89372753170543 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 Loop time of 14.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056873 | 0.056873 | 0.056873 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.83 Other | | 0.01675 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852 ave 6852 max 6852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550768 ave 550768 max 550768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550768 Ave neighs/atom = 275.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.534286582834, Press = 0.11379352471296 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 Loop time of 14.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056871 | 0.056871 | 0.056871 | 0.0 | 0.39 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.83 Other | | 0.01657 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551024 ave 551024 max 551024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551024 Ave neighs/atom = 275.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5416737604, Press = -0.838191308897507 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 Loop time of 14.7045 on 1 procs for 1000 steps with 2000 atoms Performance: 5.876 ns/day, 4.085 hours/ns, 68.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056792 | 0.056792 | 0.056792 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.83 Other | | 0.0164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551414 ave 551414 max 551414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551414 Ave neighs/atom = 275.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547295302599, Press = -1.79641048688989 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 Loop time of 14.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.312 | 14.312 | 14.312 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056302 | 0.056302 | 0.056302 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.84 Other | | 0.01613 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836 ave 6836 max 6836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551366 ave 551366 max 551366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551366 Ave neighs/atom = 275.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.575328237021, Press = -1.59283837162656 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 Loop time of 14.2534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055446 | 0.055446 | 0.055446 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.84 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551288 ave 551288 max 551288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551288 Ave neighs/atom = 275.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.53159782317, Press = -1.44538399957473 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 Loop time of 14.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.84 Other | | 0.01604 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6827 ave 6827 max 6827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 275.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488266249852, Press = -0.451690712151305 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 Loop time of 14.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057419 | 0.057419 | 0.057419 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.83 Other | | 0.01682 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550464 ave 550464 max 550464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550464 Ave neighs/atom = 275.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429142131534, Press = 0.912576607036141 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 Loop time of 14.7227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056889 | 0.056889 | 0.056889 | 0.0 | 0.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.83 Other | | 0.01656 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551344 ave 551344 max 551344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551344 Ave neighs/atom = 275.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433543676639, Press = 0.226178538886423 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 Loop time of 14.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.607 | 14.607 | 14.607 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056859 | 0.056859 | 0.056859 | 0.0 | 0.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.83 Other | | 0.01665 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551612 ave 551612 max 551612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551612 Ave neighs/atom = 275.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4193907556, Press = -0.93550207871824 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 Loop time of 14.912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05741 | 0.05741 | 0.05741 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12369 | 0.12369 | 0.12369 | 0.0 | 0.83 Other | | 0.01677 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 275.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411671141527, Press = -1.34196099414834 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 Loop time of 14.6922 on 1 procs for 1000 steps with 2000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057124 | 0.057124 | 0.057124 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.83 Other | | 0.01658 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551194 ave 551194 max 551194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551194 Ave neighs/atom = 275.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.331966776382, Press = -1.10316949714815 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 Loop time of 14.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 5.916 ns/day, 4.057 hours/ns, 68.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.409 | 14.409 | 14.409 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.84 Other | | 0.01616 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551210 ave 551210 max 551210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551210 Ave neighs/atom = 275.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329821128755, Press = 0.221483612616344 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 Loop time of 15.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.729 ns/day, 4.189 hours/ns, 66.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 0.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.83 Other | | 0.01687 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854 ave 6854 max 6854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550818 ave 550818 max 550818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550818 Ave neighs/atom = 275.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.300194452029, Press = 0.208047543215484 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 Loop time of 14.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055765 | 0.055765 | 0.055765 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.84 Other | | 0.01608 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551508 ave 551508 max 551508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551508 Ave neighs/atom = 275.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24263971007, Press = -0.231138546094066 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 Loop time of 14.4397 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056035 | 0.056035 | 0.056035 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.85 Other | | 0.01617 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551704 ave 551704 max 551704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551704 Ave neighs/atom = 275.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236253521733, Press = -1.20962799185197 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 48000 -13287.441 -13287.441 -13352.687 -13352.687 252.50595 252.50595 31243.524 31243.524 -2094.2171 -2094.2171 Loop time of 14.7437 on 1 procs for 1000 steps with 2000 atoms Performance: 5.860 ns/day, 4.095 hours/ns, 67.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.548 | 14.548 | 14.548 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056752 | 0.056752 | 0.056752 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.83 Other | | 0.01648 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551402 ave 551402 max 551402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551402 Ave neighs/atom = 275.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220407240867, Press = -1.26062529912518 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13268.399 -13268.399 -13346.126 -13346.126 300.81224 300.81224 31254.198 31254.198 -662.11868 -662.11868 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 Loop time of 14.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055698 | 0.055698 | 0.055698 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.85 Other | | 0.01644 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553102 ave 553102 max 553102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553102 Ave neighs/atom = 276.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951537639049, Press = -1.27296005742753 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 Loop time of 14.3081 on 1 procs for 1000 steps with 2000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055725 | 0.055725 | 0.055725 | 0.0 | 0.39 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.85 Other | | 0.0162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553396 ave 553396 max 553396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553396 Ave neighs/atom = 276.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010888231308, Press = -0.27523326604064 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 Loop time of 14.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 6.159 ns/day, 3.897 hours/ns, 71.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054582 | 0.054582 | 0.054582 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.86 Other | | 0.01576 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553430 ave 553430 max 553430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553430 Ave neighs/atom = 276.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024479566238, Press = 0.469597227762223 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 Loop time of 13.3177 on 1 procs for 1000 steps with 2000 atoms Performance: 6.488 ns/day, 3.699 hours/ns, 75.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051952 | 0.051952 | 0.051952 | 0.0 | 0.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.86 Other | | 0.01506 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553120 ave 553120 max 553120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553120 Ave neighs/atom = 276.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003023907404, Press = 0.308845142118933 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 Loop time of 13.2687 on 1 procs for 1000 steps with 2000 atoms Performance: 6.512 ns/day, 3.686 hours/ns, 75.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051896 | 0.051896 | 0.051896 | 0.0 | 0.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.86 Other | | 0.01509 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552848 ave 552848 max 552848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552848 Ave neighs/atom = 276.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983729333309, Press = -0.265695682416185 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 Loop time of 13.4392 on 1 procs for 1000 steps with 2000 atoms Performance: 6.429 ns/day, 3.733 hours/ns, 74.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052479 | 0.052479 | 0.052479 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11678 | 0.11678 | 0.11678 | 0.0 | 0.87 Other | | 0.01497 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552986 ave 552986 max 552986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552986 Ave neighs/atom = 276.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990339549127, Press = -0.505044510118412 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 Loop time of 13.547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053267 | 0.053267 | 0.053267 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.85 Other | | 0.01558 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553000 ave 553000 max 553000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553000 Ave neighs/atom = 276.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000314822981, Press = -0.718922604275217 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 Loop time of 13.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 6.619 ns/day, 3.626 hours/ns, 76.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051763 | 0.051763 | 0.051763 | 0.0 | 0.40 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.86 Other | | 0.01478 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553136 ave 553136 max 553136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553136 Ave neighs/atom = 276.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989808992255, Press = -0.944620043423439 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 Loop time of 13.5734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.770 hours/ns, 73.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.389 | 13.389 | 13.389 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052828 | 0.052828 | 0.052828 | 0.0 | 0.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11668 | 0.11668 | 0.11668 | 0.0 | 0.86 Other | | 0.01529 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553076 ave 553076 max 553076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553076 Ave neighs/atom = 276.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965019811454, Press = -1.62483203221735 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 Loop time of 13.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.427 ns/day, 3.735 hours/ns, 74.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05277 | 0.05277 | 0.05277 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.86 Other | | 0.01534 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553254 ave 553254 max 553254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553254 Ave neighs/atom = 276.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944507199939, Press = -0.904270742085474 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 Loop time of 13.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.480 ns/day, 3.703 hours/ns, 75.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052428 | 0.052428 | 0.052428 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 0.86 Other | | 0.01627 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553492 ave 553492 max 553492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553492 Ave neighs/atom = 276.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941636742398, Press = -0.109031278163656 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 Loop time of 13.2629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.514 ns/day, 3.684 hours/ns, 75.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.082 | 13.082 | 13.082 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05198 | 0.05198 | 0.05198 | 0.0 | 0.39 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.86 Other | | 0.01502 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553498 ave 553498 max 553498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553498 Ave neighs/atom = 276.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965758995403, Press = -0.441072706334126 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 Loop time of 13.0281 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.849 | 12.849 | 12.849 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051536 | 0.051536 | 0.051536 | 0.0 | 0.40 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.86 Other | | 0.01478 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553030 ave 553030 max 553030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553030 Ave neighs/atom = 276.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98999711411, Press = -0.445745020359835 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 Loop time of 13.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.615 ns/day, 3.628 hours/ns, 76.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051608 | 0.051608 | 0.051608 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.86 Other | | 0.01498 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553036 ave 553036 max 553036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553036 Ave neighs/atom = 276.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005421629682, Press = -0.381041918096429 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 Loop time of 13.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05198 | 0.05198 | 0.05198 | 0.0 | 0.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.86 Other | | 0.01512 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553070 ave 553070 max 553070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553070 Ave neighs/atom = 276.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985503985719, Press = -0.396908763857212 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 64000 -13272.789 -13272.789 -13345.929 -13345.929 283.05939 283.05939 31242.603 31242.603 133.89043 133.89043 Loop time of 13.8455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053907 | 0.053907 | 0.053907 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.85 Other | | 0.01562 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553096 ave 553096 max 553096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553096 Ave neighs/atom = 276.548 Neighbor list builds = 0 Dangerous builds = 0 31248.1599333927 LAMMPS calculation completed