LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000492096 secs Initial system volume: 65552.3426255506 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 65552.343 65552.343 2132.1939 2132.1939 1000 -13172.173 -13172.173 -13311.731 -13311.731 269.98301 269.98301 66372.891 66372.891 -73.424515 -73.424515 Loop time of 22.6649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.812 ns/day, 6.296 hours/ns, 44.121 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.003 | 22.003 | 22.003 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50067 | 0.50067 | 0.50067 | 0.0 | 2.21 Other | | 0.04034 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.173 -13172.173 -13311.731 -13311.731 269.98301 269.98301 66372.891 66372.891 -73.424515 -73.424515 2000 -13179.958 -13179.958 -13309.769 -13309.769 251.12765 251.12765 66381.528 66381.528 -435.31834 -435.31834 Loop time of 24.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.057 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.707 | 23.707 | 23.707 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080017 | 0.080017 | 0.080017 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48853 | 0.48853 | 0.48853 | 0.0 | 2.01 Other | | 0.0805 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428708 ave 428708 max 428708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428708 Ave neighs/atom = 107.177 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13179.958 -13179.958 -13309.769 -13309.769 251.12765 251.12765 66381.528 66381.528 -435.31834 -435.31834 3000 -13179.523 -13179.523 -13310.924 -13310.924 254.20311 254.20311 66339.009 66339.009 -50.697099 -50.697099 Loop time of 23.8473 on 1 procs for 1000 steps with 4000 atoms Performance: 3.623 ns/day, 6.624 hours/ns, 41.934 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 0.54 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.45669 | 0.45669 | 0.45669 | 0.0 | 1.92 Other | | 0.06037 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428510 ave 428510 max 428510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428510 Ave neighs/atom = 107.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13179.523 -13179.523 -13310.924 -13310.924 254.20311 254.20311 66339.009 66339.009 -50.697099 -50.697099 4000 -13176.076 -13176.076 -13307.596 -13307.596 254.43384 254.43384 66290.827 66290.827 815.66778 815.66778 Loop time of 23.5469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.541 hours/ns, 42.468 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.752 | 22.752 | 22.752 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2104 | 0.2104 | 0.2104 | 0.0 | 0.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44461 | 0.44461 | 0.44461 | 0.0 | 1.89 Other | | 0.1403 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429752 ave 429752 max 429752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429752 Ave neighs/atom = 107.438 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13176.076 -13176.076 -13307.596 -13307.596 254.43384 254.43384 66290.827 66290.827 815.66778 815.66778 5000 -13181.424 -13181.424 -13310.615 -13310.615 249.9282 249.9282 66393.423 66393.423 -642.80529 -642.80529 Loop time of 20.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.032 | 20.032 | 20.032 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080191 | 0.080191 | 0.080191 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41637 | 0.41637 | 0.41637 | 0.0 | 2.02 Other | | 0.1205 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430632 ave 430632 max 430632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430632 Ave neighs/atom = 107.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.927891965488, Press = 543.628518730905 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13181.424 -13181.424 -13310.615 -13310.615 249.9282 249.9282 66393.423 66393.423 -642.80529 -642.80529 6000 -13176.31 -13176.31 -13308.893 -13308.893 256.49047 256.49047 66400.485 66400.485 -596.776 -596.776 Loop time of 24.2038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.316 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.612 | 23.612 | 23.612 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099561 | 0.099561 | 0.099561 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39249 | 0.39249 | 0.39249 | 0.0 | 1.62 Other | | 0.1 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428278 ave 428278 max 428278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428278 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028688521497, Press = 5.07633406725564 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13176.31 -13176.31 -13308.893 -13308.893 256.49047 256.49047 66400.485 66400.485 -596.776 -596.776 7000 -13179.968 -13179.968 -13310.519 -13310.519 252.56038 252.56038 66267.965 66267.965 895.42213 895.42213 Loop time of 25.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 3.396 ns/day, 7.068 hours/ns, 39.303 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35926 | 0.35926 | 0.35926 | 0.0 | 1.41 Other | | 0.02002 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428154 ave 428154 max 428154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428154 Ave neighs/atom = 107.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964950478225, Press = 13.3725927639272 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13179.968 -13179.968 -13310.519 -13310.519 252.56038 252.56038 66267.965 66267.965 895.42213 895.42213 8000 -13179.033 -13179.033 -13309.537 -13309.537 252.46886 252.46886 66347.727 66347.727 59.037288 59.037288 Loop time of 25.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.360 ns/day, 7.143 hours/ns, 38.886 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.073 | 25.073 | 25.073 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43795 | 0.43795 | 0.43795 | 0.0 | 1.70 Other | | 0.09996 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430998 ave 430998 max 430998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430998 Ave neighs/atom = 107.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071840381284, Press = 14.7443392011734 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13179.033 -13179.033 -13309.537 -13309.537 252.46886 252.46886 66347.727 66347.727 59.037288 59.037288 9000 -13176.723 -13176.723 -13309.105 -13309.105 256.1015 256.1015 66398.37 66398.37 -466.98466 -466.98466 Loop time of 25.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.442 ns/day, 6.972 hours/ns, 39.844 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.457 | 24.457 | 24.457 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4414 | 0.4414 | 0.4414 | 0.0 | 1.76 Other | | 0.08017 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429352 ave 429352 max 429352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429352 Ave neighs/atom = 107.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830327079033, Press = 7.5260020284705 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13176.723 -13176.723 -13309.105 -13309.105 256.1015 256.1015 66398.37 66398.37 -466.98466 -466.98466 10000 -13179.901 -13179.901 -13309.296 -13309.296 250.32383 250.32383 66331.883 66331.883 206.14116 206.14116 Loop time of 23.619 on 1 procs for 1000 steps with 4000 atoms Performance: 3.658 ns/day, 6.561 hours/ns, 42.339 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.154 | 23.154 | 23.154 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079547 | 0.079547 | 0.079547 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34543 | 0.34543 | 0.34543 | 0.0 | 1.46 Other | | 0.03997 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428442 ave 428442 max 428442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428442 Ave neighs/atom = 107.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838938516216, Press = 4.05534728137586 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13179.901 -13179.901 -13309.296 -13309.296 250.32383 250.32383 66331.883 66331.883 206.14116 206.14116 11000 -13176.157 -13176.157 -13310.767 -13310.767 260.41259 260.41259 66334.032 66334.032 232.90744 232.90744 Loop time of 24.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.413 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.079 | 24.079 | 24.079 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23982 | 0.23982 | 0.23982 | 0.0 | 0.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38553 | 0.38553 | 0.38553 | 0.0 | 1.56 Other | | 0.03995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429810 ave 429810 max 429810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429810 Ave neighs/atom = 107.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945032174788, Press = 6.90789719403894 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13176.157 -13176.157 -13310.767 -13310.767 260.41259 260.41259 66334.032 66334.032 232.90744 232.90744 12000 -13180.877 -13180.877 -13309.362 -13309.362 248.56195 248.56195 66356.68 66356.68 -175.44671 -175.44671 Loop time of 24.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.425 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.654 | 23.654 | 23.654 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059481 | 0.059481 | 0.059481 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38605 | 0.38605 | 0.38605 | 0.0 | 1.60 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430158 ave 430158 max 430158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430158 Ave neighs/atom = 107.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008435085099, Press = 4.48365289234284 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13180.877 -13180.877 -13309.362 -13309.362 248.56195 248.56195 66356.68 66356.68 -175.44671 -175.44671 13000 -13178.484 -13178.484 -13309.978 -13309.978 254.38362 254.38362 66362.432 66362.432 -188.65376 -188.65376 Loop time of 22.7882 on 1 procs for 1000 steps with 4000 atoms Performance: 3.791 ns/day, 6.330 hours/ns, 43.882 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.324 | 22.324 | 22.324 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07935 | 0.07935 | 0.07935 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36497 | 0.36497 | 0.36497 | 0.0 | 1.60 Other | | 0.01985 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429090 ave 429090 max 429090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429090 Ave neighs/atom = 107.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.09117274506, Press = 0.579178206235597 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13178.484 -13178.484 -13309.978 -13309.978 254.38362 254.38362 66362.432 66362.432 -188.65376 -188.65376 14000 -13177.545 -13177.545 -13310.022 -13310.022 256.28578 256.28578 66275.724 66275.724 904.24617 904.24617 Loop time of 23.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.405 hours/ns, 43.372 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.461 | 22.461 | 22.461 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099806 | 0.099806 | 0.099806 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47519 | 0.47519 | 0.47519 | 0.0 | 2.06 Other | | 0.01991 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428688 ave 428688 max 428688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428688 Ave neighs/atom = 107.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155020797324, Press = 3.51039548822461 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13177.545 -13177.545 -13310.022 -13310.022 256.28578 256.28578 66275.724 66275.724 904.24617 904.24617 15000 -13179.893 -13179.893 -13308.631 -13308.631 249.05192 249.05192 66361.605 66361.605 -144.24703 -144.24703 Loop time of 23.561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.443 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099567 | 0.099567 | 0.099567 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44496 | 0.44496 | 0.44496 | 0.0 | 1.89 Other | | 0.06047 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430880 ave 430880 max 430880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430880 Ave neighs/atom = 107.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096627328022, Press = 6.86559089366615 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13179.893 -13179.893 -13308.631 -13308.631 249.05192 249.05192 66361.605 66361.605 -144.24703 -144.24703 16000 -13178.423 -13178.423 -13307.954 -13307.954 250.58608 250.58608 66462.947 66462.947 -1302.6774 -1302.6774 Loop time of 23.6015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.076 | 23.076 | 23.076 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099517 | 0.099517 | 0.099517 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40632 | 0.40632 | 0.40632 | 0.0 | 1.72 Other | | 0.0199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429106 ave 429106 max 429106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429106 Ave neighs/atom = 107.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156965637807, Press = 0.734063016499844 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13178.423 -13178.423 -13307.954 -13307.954 250.58608 250.58608 66462.947 66462.947 -1302.6774 -1302.6774 17000 -13184.856 -13184.856 -13312.284 -13312.284 246.51876 246.51876 66306.582 66306.582 216.52204 216.52204 Loop time of 22.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 3.908 ns/day, 6.142 hours/ns, 45.227 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.585 | 21.585 | 21.585 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059447 | 0.059447 | 0.059447 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40604 | 0.40604 | 0.40604 | 0.0 | 1.84 Other | | 0.05981 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427234 ave 427234 max 427234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427234 Ave neighs/atom = 106.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011374149472, Press = 1.2494141221859 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13184.856 -13184.856 -13312.284 -13312.284 246.51876 246.51876 66306.582 66306.582 216.52204 216.52204 18000 -13179.046 -13179.046 -13310.48 -13310.48 254.2676 254.2676 66297.981 66297.981 496.1976 496.1976 Loop time of 20.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.865 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.743 | 19.743 | 19.743 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50532 | 0.50532 | 0.50532 | 0.0 | 2.47 Other | | 0.04001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430604 ave 430604 max 430604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430604 Ave neighs/atom = 107.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048173980786, Press = 1.7738752452333 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13179.046 -13179.046 -13310.48 -13310.48 254.2676 254.2676 66297.981 66297.981 496.1976 496.1976 19000 -13176.093 -13176.093 -13306.65 -13306.65 252.57243 252.57243 66353.517 66353.517 18.120425 18.120425 Loop time of 20.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.196 ns/day, 5.720 hours/ns, 48.562 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07956 | 0.07956 | 0.07956 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52511 | 0.52511 | 0.52511 | 0.0 | 2.55 Other | | 0.03982 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430568 ave 430568 max 430568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430568 Ave neighs/atom = 107.642 Neighbor list builds = 0 Dangerous builds = 0 fla= 0 flag: Temp = 313.046522488924, Press = -1.48299428871095 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13116.04 -13116.04 -13276.063 -13276.063 309.57636 309.57636 66525.481 66525.481 399.41051 399.41051 20000 -13121.966 -13121.966 -13281.691 -13281.691 308.99916 308.99916 66564.383 66564.383 -502.44655 -502.44655 Loop time of 20.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.756 hours/ns, 48.259 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.166 | 20.166 | 20.166 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38578 | 0.38578 | 0.38578 | 0.0 | 1.86 Other | | 0.06016 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426818 ave 426818 max 426818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426818 Ave neighs/atom = 106.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.988105155398, Press = -1.49543120451344 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13121.966 -13121.966 -13281.691 -13281.691 308.99916 308.99916 66564.383 66564.383 -502.44655 -502.44655 21000 -13117.079 -13117.079 -13279.008 -13279.008 313.26187 313.26187 66670.796 66670.796 -1523.0731 -1523.0731 Loop time of 20.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.251 ns/day, 5.645 hours/ns, 49.207 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079173 | 0.079173 | 0.079173 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.48 Other | | 0.05995 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425594 ave 425594 max 425594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425594 Ave neighs/atom = 106.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968477654608, Press = 1.07618650422423 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13117.079 -13117.079 -13279.008 -13279.008 313.26187 313.26187 66670.796 66670.796 -1523.0731 -1523.0731 22000 -13113.84 -13113.84 -13278.068 -13278.068 317.71092 317.71092 66527.381 66527.381 294.83349 294.83349 Loop time of 19.501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099785 | 0.099785 | 0.099785 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48602 | 0.48602 | 0.48602 | 0.0 | 2.49 Other | | 0.04025 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423668 ave 423668 max 423668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423668 Ave neighs/atom = 105.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975703874194, Press = 2.31154544540648 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13113.84 -13113.84 -13278.068 -13278.068 317.71092 317.71092 66527.381 66527.381 294.83349 294.83349 23000 -13123.033 -13123.033 -13280.487 -13280.487 304.60504 304.60504 66458.721 66458.721 789.27974 789.27974 Loop time of 19.311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079736 | 0.079736 | 0.079736 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 1.58 Other | | 0.04001 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426422 ave 426422 max 426422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426422 Ave neighs/atom = 106.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974990255775, Press = -0.387531245796038 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13123.033 -13123.033 -13280.487 -13280.487 304.60504 304.60504 66458.721 66458.721 789.27974 789.27974 24000 -13116.126 -13116.126 -13277.27 -13277.27 311.74349 311.74349 66545.827 66545.827 56.748488 56.748488 Loop time of 21.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.728 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.923 | 20.923 | 20.923 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099169 | 0.099169 | 0.099169 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34567 | 0.34567 | 0.34567 | 0.0 | 1.62 Other | | 0.03286 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428604 ave 428604 max 428604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428604 Ave neighs/atom = 107.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84627946927, Press = -1.58273276861601 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13116.126 -13116.126 -13277.27 -13277.27 311.74349 311.74349 66545.827 66545.827 56.748488 56.748488 25000 -13119.119 -13119.119 -13279.819 -13279.819 310.88543 310.88543 66563.036 66563.036 -249.10877 -249.10877 Loop time of 23.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.076 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.655 | 22.655 | 22.655 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038297 | 0.038297 | 0.038297 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44116 | 0.44116 | 0.44116 | 0.0 | 1.90 Other | | 0.07984 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426412 ave 426412 max 426412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426412 Ave neighs/atom = 106.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841859939883, Press = -0.705215333455523 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13119.119 -13119.119 -13279.819 -13279.819 310.88543 310.88543 66563.036 66563.036 -249.10877 -249.10877 26000 -13114.524 -13114.524 -13277.73 -13277.73 315.73271 315.73271 66556.609 66556.609 -10.95176 -10.95176 Loop time of 23.1296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.235 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.588 | 22.588 | 22.588 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098883 | 0.098883 | 0.098883 | 0.0 | 0.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42281 | 0.42281 | 0.42281 | 0.0 | 1.83 Other | | 0.0195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425520 ave 425520 max 425520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425520 Ave neighs/atom = 106.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773001112281, Press = 0.155257995740416 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13114.524 -13114.524 -13277.73 -13277.73 315.73271 315.73271 66556.609 66556.609 -10.95176 -10.95176 27000 -13119.572 -13119.572 -13280.27 -13280.27 310.87991 310.87991 66519.795 66519.795 176.51731 176.51731 Loop time of 23.3742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.782 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.817 | 22.817 | 22.817 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3674 | 0.3674 | 0.3674 | 0.0 | 1.57 Other | | 0.04982 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425814 ave 425814 max 425814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425814 Ave neighs/atom = 106.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728611261786, Press = -0.265034061111419 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13119.572 -13119.572 -13280.27 -13280.27 310.87991 310.87991 66519.795 66519.795 176.51731 176.51731 28000 -13122.278 -13122.278 -13281.448 -13281.448 307.92479 307.92479 66502.76 66502.76 426.60631 426.60631 Loop time of 22.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.295 hours/ns, 44.128 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.161 | 22.161 | 22.161 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058751 | 0.058751 | 0.058751 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39211 | 0.39211 | 0.39211 | 0.0 | 1.73 Other | | 0.04963 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426872 ave 426872 max 426872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426872 Ave neighs/atom = 106.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747059827045, Press = -1.17459170355414 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13122.278 -13122.278 -13281.448 -13281.448 307.92479 307.92479 66502.76 66502.76 426.60631 426.60631 29000 -13115.933 -13115.933 -13278.202 -13278.202 313.9191 313.9191 66638.186 66638.186 -998.28921 -998.28921 Loop time of 23.0623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.406 hours/ns, 43.361 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2777 | 0.2777 | 0.2777 | 0.0 | 1.20 Other | | 0.05968 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427328 ave 427328 max 427328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427328 Ave neighs/atom = 106.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.691215885189, Press = -1.21652685994827 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13115.933 -13115.933 -13278.202 -13278.202 313.9191 313.9191 66638.186 66638.186 -998.28921 -998.28921 30000 -13115.855 -13115.855 -13276.452 -13276.452 310.68644 310.68644 66625.527 66625.527 -793.18225 -793.18225 Loop time of 21.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.179 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.066 | 21.066 | 21.066 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098602 | 0.098602 | 0.098602 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44886 | 0.44886 | 0.44886 | 0.0 | 2.07 Other | | 0.04102 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424194 ave 424194 max 424194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424194 Ave neighs/atom = 106.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.713179458985, Press = 1.42788033085718 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13115.855 -13115.855 -13276.452 -13276.452 310.68644 310.68644 66625.527 66625.527 -793.18225 -793.18225 31000 -13115.777 -13115.777 -13277.404 -13277.404 312.67808 312.67808 66486.805 66486.805 700.63854 700.63854 Loop time of 22.5984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.277 hours/ns, 44.251 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.109 | 22.109 | 22.109 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098238 | 0.098238 | 0.098238 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30199 | 0.30199 | 0.30199 | 0.0 | 1.34 Other | | 0.08934 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424498 ave 424498 max 424498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424498 Ave neighs/atom = 106.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827959076826, Press = 0.678875040026529 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13115.777 -13115.777 -13277.404 -13277.404 312.67808 312.67808 66486.805 66486.805 700.63854 700.63854 32000 -13113.254 -13113.254 -13278.561 -13278.561 319.7976 319.7976 66518.018 66518.018 377.48595 377.48595 Loop time of 23.9785 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.704 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.463 | 23.463 | 23.463 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078172 | 0.078172 | 0.078172 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39829 | 0.39829 | 0.39829 | 0.0 | 1.66 Other | | 0.03932 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427498 ave 427498 max 427498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427498 Ave neighs/atom = 106.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845158838004, Press = -0.492395608579312 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13113.254 -13113.254 -13278.561 -13278.561 319.7976 319.7976 66518.018 66518.018 377.48595 377.48595 33000 -13118.615 -13118.615 -13278.061 -13278.061 308.45754 308.45754 66516.132 66516.132 300.58659 300.58659 Loop time of 23.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.572 hours/ns, 42.265 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.178 | 23.178 | 23.178 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40477 | 0.40477 | 0.40477 | 0.0 | 1.71 Other | | 0.01934 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427158 ave 427158 max 427158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427158 Ave neighs/atom = 106.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89673136635, Press = -1.14662554368275 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13118.615 -13118.615 -13278.061 -13278.061 308.45754 308.45754 66516.132 66516.132 300.58659 300.58659 34000 -13118.093 -13118.093 -13279.533 -13279.533 312.31716 312.31716 66615.296 66615.296 -855.72971 -855.72971 Loop time of 23.9794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.702 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.539 | 23.539 | 23.539 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07799 | 0.07799 | 0.07799 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32331 | 0.32331 | 0.32331 | 0.0 | 1.35 Other | | 0.0395 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426824 ave 426824 max 426824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426824 Ave neighs/atom = 106.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95095118635, Press = -0.9551784796048 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13118.093 -13118.093 -13279.533 -13279.533 312.31716 312.31716 66615.296 66615.296 -855.72971 -855.72971 35000 -13113.64 -13113.64 -13277.448 -13277.448 316.89858 316.89858 66614.837 66614.837 -716.05189 -716.05189 Loop time of 22.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.183 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.057 | 22.057 | 22.057 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43928 | 0.43928 | 0.43928 | 0.0 | 1.94 Other | | 0.07951 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424844 ave 424844 max 424844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424844 Ave neighs/atom = 106.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996771479615, Press = 0.343081087002201 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13113.64 -13113.64 -13277.448 -13277.448 316.89858 316.89858 66614.837 66614.837 -716.05189 -716.05189 36000 -13113.719 -13113.719 -13279.035 -13279.035 319.81569 319.81569 66495.324 66495.324 559.26435 559.26435 Loop time of 22.7482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.960 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.06 | 22.06 | 22.06 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18829 | 0.18829 | 0.18829 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43935 | 0.43935 | 0.43935 | 0.0 | 1.93 Other | | 0.06081 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424836 ave 424836 max 424836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424836 Ave neighs/atom = 106.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997706240189, Press = 1.44045934274446 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13113.719 -13113.719 -13279.035 -13279.035 319.81569 319.81569 66495.324 66495.324 559.26435 559.26435 37000 -13119.559 -13119.559 -13280.426 -13280.426 311.20778 311.20778 66376.265 66376.265 1963.4031 1963.4031 Loop time of 23.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.687 ns/day, 6.510 hours/ns, 42.670 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.89 | 22.89 | 22.89 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097488 | 0.097488 | 0.097488 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42902 | 0.42902 | 0.42902 | 0.0 | 1.83 Other | | 0.01923 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427166 ave 427166 max 427166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427166 Ave neighs/atom = 106.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931913329149, Press = -0.434678956080081 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13119.559 -13119.559 -13280.426 -13280.426 311.20778 311.20778 66376.265 66376.265 1963.4031 1963.4031 38000 -13114.188 -13114.188 -13276.22 -13276.22 313.46121 313.46121 66533.304 66533.304 321.43278 321.43278 Loop time of 22.447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.549 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38242 | 0.38242 | 0.38242 | 0.0 | 1.70 Other | | 0.05919 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429762 ave 429762 max 429762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429762 Ave neighs/atom = 107.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946828083511, Press = -1.13760440960671 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13114.188 -13114.188 -13276.22 -13276.22 313.46121 313.46121 66533.304 66533.304 321.43278 321.43278 39000 -13117.374 -13117.374 -13279.695 -13279.695 314.02158 314.02158 66577.703 66577.703 -443.75418 -443.75418 Loop time of 24.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.720 hours/ns, 41.337 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.735 | 23.735 | 23.735 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.49 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25927 | 0.25927 | 0.25927 | 0.0 | 1.07 Other | | 0.07931 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426556 ave 426556 max 426556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426556 Ave neighs/atom = 106.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989524573065, Press = -0.547743347260006 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13117.374 -13117.374 -13279.695 -13279.695 314.02158 314.02158 66577.703 66577.703 -443.75418 -443.75418 40000 -13112.119 -13112.119 -13277.82 -13277.82 320.55896 320.55896 66571.034 66571.034 -133.16364 -133.16364 Loop time of 26.1994 on 1 procs for 1000 steps with 4000 atoms Performance: 3.298 ns/day, 7.278 hours/ns, 38.169 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.704 | 25.704 | 25.704 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35785 | 0.35785 | 0.35785 | 0.0 | 1.37 Other | | 0.01933 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425456 ave 425456 max 425456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425456 Ave neighs/atom = 106.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019645045724, Press = 0.461480774968864 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13112.119 -13112.119 -13277.82 -13277.82 320.55896 320.55896 66571.034 66571.034 -133.16364 -133.16364 41000 -13118.086 -13118.086 -13280.395 -13280.395 313.9972 313.9972 66454.286 66454.286 1040.1692 1040.1692 Loop time of 25.05 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.920 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.308 | 24.308 | 24.308 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20244 | 0.20244 | 0.20244 | 0.0 | 0.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.49977 | 0.49977 | 0.49977 | 0.0 | 2.00 Other | | 0.03931 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425830 ave 425830 max 425830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425830 Ave neighs/atom = 106.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.052429021441, Press = 0.401823900174568 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13118.086 -13118.086 -13280.395 -13280.395 313.9972 313.9972 66454.286 66454.286 1040.1692 1040.1692 42000 -13115.924 -13115.924 -13278.931 -13278.931 315.34927 315.34927 66464.93 66464.93 964.5404 964.5404 Loop time of 24.3642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.546 ns/day, 6.768 hours/ns, 41.044 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.866 | 23.866 | 23.866 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077921 | 0.077921 | 0.077921 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34077 | 0.34077 | 0.34077 | 0.0 | 1.40 Other | | 0.07942 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427624 ave 427624 max 427624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427624 Ave neighs/atom = 106.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049251305992, Press = -1.01244368958123 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13115.924 -13115.924 -13278.931 -13278.931 315.34927 315.34927 66464.93 66464.93 964.5404 964.5404 43000 -13121.117 -13121.117 -13279.343 -13279.343 306.0979 306.0979 66614.472 66614.472 -990.35031 -990.35031 Loop time of 23.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.645 ns/day, 6.584 hours/ns, 42.187 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.269 | 23.269 | 23.269 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07731 | 0.07731 | 0.07731 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33852 | 0.33852 | 0.33852 | 0.0 | 1.43 Other | | 0.01906 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427964 ave 427964 max 427964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427964 Ave neighs/atom = 106.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053051806999, Press = -0.991427625390086 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13121.117 -13121.68.142 338.28756 338.28756 66505.127 66505.127 1239.8324 1239.8324 44000 -13093.95 -13093.95 -13268.678 -13268.678 338.02414 338.02414 66615.376 66615.376 6.1511933 6.1511933 Loop time of 25.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.070 hours/ns, 39.288 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.868 | 24.868 | 24.868 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 1.60 Other | | 0.01913 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427422 ave 427422 max 427422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427422 Ave neighs/atom = 106.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098145866169, Press = -0.352180553977978 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13093.95 -13093.95 -13268.678 -13268.678 338.02414 338.02414 66615.376 66615.376 6.1511933 6.1511933 45000 -13092.292 -13092.292 -13263.332 -13263.332 330.88837 330.88837 66686.309 66686.309 -690.33927 -690.33927 Loop time of 24.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.129 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.334 | 24.334 | 24.334 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4087 | 0.4087 | 0.4087 | 0.0 | 1.64 Other | | 0.01904 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425322 ave 425322 max 425322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425322 Ave neighs/atom = 106.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118344167401, Press = 0.808813263574021 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13092.292 -13092.292 -13263.332 -13263.332 330.88837 330.88837 66686.309 66686.309 -690.33927 -690.33927 46000 -13096.568 -13096.568 -13265.712 -13265.712 327.21998 327.21998 66535.655 66535.655 1068.1498 1068.1498 Loop time of 24.0918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.508 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.396 | 23.396 | 23.396 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53872 | 0.53872 | 0.53872 | 0.0 | 2.24 Other | | 0.03931 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423878 ave 423878 max 423878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423878 Ave neighs/atom = 105.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120795597358, Press = 1.05798593162549 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13096.568 -13096.568 -13265.712 -13265.712 327.21998 327.21998 66535.655 66535.655 1068.1498 1068.1498 47000 -13094.112 -13094.112 -13267.747 -13267.747 335.90856 335.90856 66657.604 66657.604 -438.52286 -438.52286 Loop time of 22.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.175 hours/ns, 44.986 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23686 | 0.23686 | 0.23686 | 0.0 | 1.07 Other | | 0.01906 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427260 ave 427260 max 427260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427260 Ave neighs/atom = 106.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112051631978, Press = -1.82995044906363 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13094.112 -13094.112 -13267.747 -13267.747 335.90856 335.90856 66657.604 66657.604 -438.52286 -438.52286 48000 -13089.346 -13089.346 -13265.639 -13265.639 341.0505 341.0505 66714.782 66714.782 -1043.1038 -1043.1038 Loop time of 23.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.827 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.349 | 23.349 | 23.349 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41231 | 0.41231 | 0.41231 | 0.0 | 1.72 Other | | 0.01927 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424646 ave 424646 max 424646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424646 Ave neighs/atom = 106.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113881107274, Press = 1.63284714961557 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13089.346 -13089.346 -13265.639 -13265.639 341.0505 341.0505 66714.782 66714.782 -1043.1038 -1043.1038 49000 -13096.329 -13096.329 -13270.132 -13270.132 336.23358 336.23358 66543.341 66543.341 655.33611 655.33611 Loop time of 22.004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.446 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078064 | 0.078064 | 0.078064 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30847 | 0.30847 | 0.30847 | 0.0 | 1.40 Other | | 0.03939 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423174 ave 423174 max 423174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423174 Ave neighs/atom = 105.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152312886556, Press = 0.491363377859174 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13096.329 -13096.329 -13270.132 -13270.132 336.23358 336.23358 66543.341 66543.341 655.33611 655.33611 50000 -13095.479 -13095.479 -13267.64 -13267.64 333.05687 333.05687 66679.484 66679.484 -717.55594 -717.55594 Loop time of 24.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.825 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.809 | 23.809 | 23.809 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097642 | 0.097642 | 0.097642 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52887 | 0.52887 | 0.52887 | 0.0 | 2.16 Other | | 0.05939 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426312 ave 426312 max 426312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426312 Ave neighs/atom = 106.578 Neighbor list builds = 0 Dangerous builds = 0 66614.7572585555 LAMMPS calculation completed